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  • Blackwell Publishing Ltd  (69,713)
  • International Union of Crystallography
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  • 1
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    Evaluating learning spaces in flood risk management in Germany: Lessons for governance research (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-06-28
    Description: Efforts to collaboratively manage the risk of flooding are ultimately based on individuals learning about risks, the decision process, and the effectiveness of decisions made in prior situations. This article argues that much can be learned about a governance setting by explicitly evaluating the relationships through which influential individuals and their immediate contacts receive and send information to one another. We define these individuals as “brokers,” and the networks that emerge from their interactions as “learning spaces.” The aim of this article is to develop strategies to identify and evaluate the properties of a broker's learning space that are indicative of a collaborative flood risk management arrangement. The first part of this article introduces a set of indicators, and presents strategies to employ this list so as to systematically identify brokers, and compare their learning spaces. The second part outlines the lessons from an evaluation that explored cases in two distinct flood risk management settings in Germany. The results show differences in the observed brokers' learning spaces. The contacts and interactions of the broker in Baden‐Württemberg imply a collaborative setting. In contrast, learning space of the broker in North Rhine‐Westphalia lacks the same level of diversity and polycentricity.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Description: MWK Baden‐Württemberg
    Keywords: 333.91 ; brokerage ; collaborative water governance ; comanagement ; comparative analysis ; social networks
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  • 2
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    Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Description: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Keywords: 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 3
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Keywords: 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 4
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    The copper(II)‐binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Description: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Keywords: 548 ; phasing ; crystallization ; GHK ; SAD
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  • 5
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Description: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Keywords: 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 6
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    Concepts for nondestructive and depth‐resolved X‐ray residual stress analysis in the near‐surface region of nearly single crystalline materials with mosaic structure (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Description: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Keywords: 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 7
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    X‐ray dichroism in polyimide caused by non‐resonant scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Description: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Keywords: 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 8
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    Elastic stiffness coefficients of thiourea from thermal diffuse scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Description: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Keywords: 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 9
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    Fast fitting of reflectivity data of growing thin films using neural networks (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-07-03
    Description: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Description: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Keywords: 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 10
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    Numerically stable form factor of any polygon and polyhedron (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-05
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Keywords: 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 11
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-30
    Description: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Description: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Keywords: 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 12
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Description: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Keywords: 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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  • 13
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    Synthetic resampling strategies and machine learning for digital soil mapping in Iran (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-07-04
    Description: Most common machine learning (ML) algorithms usually work well on balanced training sets, that is, datasets in which all classes are approximately represented equally. Otherwise, the accuracy estimates may be unreliable and classes with only a few values are often misclassified or neglected. This is known as a class imbalance problem in machine learning and datasets that do not meet this criterion are referred to as imbalanced data. Most datasets of soil classes are, therefore, imbalanced data. One of our main objectives is to compare eight resampling strategies that have been developed to counteract the imbalanced data problem. We compared the performance of five of the most common ML algorithms with the resampling approaches. The highest increase in prediction accuracy was achieved with SMOTE (the synthetic minority oversampling technique). In comparison to the baseline prediction on the original dataset, we achieved an increase of about 10, 20 and 10% in the overall accuracy, kappa index and F‐score, respectively. Regarding the ML approaches, random forest (RF) showed the best performance with an overall accuracy, kappa index and F‐score of 66, 60 and 57%, respectively. Moreover, the combination of RF and SMOTE improved the accuracy of the individual soil classes, compared to RF trained on the original dataset and allowed better prediction of soil classes with a low number of samples in the corresponding soil profile database, in our case for Chernozems. Our results show that balancing existing soil legacy data using synthetic sampling strategies can significantly improve the prediction accuracy in digital soil mapping (DSM). Highlights Spatial distribution of soil classes in Iran can be predicted using machine learning (ML) algorithms. The synthetic minority oversampling technique overcomes the drawback of imbalanced and highly biased soil legacy data. When combining a random forest model with synthetic sampling strategies the prediction accuracy of the soil model improves significantly. The resulting new soil map of Iran has a much higher spatial resolution compared to existing maps and displays new soil classes that have not yet been mapped in Iran.
    Description: Alexander von Humboldt‐Stiftung http://dx.doi.org/10.13039/100005156
    Description: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Description: Soil and Water Research Institute, Agricultural Research, Education and Extension Organization, Karaj, Iran
    Keywords: 631.4 ; covariates ; imbalanced data ; machine learning ; random forest ; soil legacy data
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  • 14
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Description: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Keywords: 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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  • 15
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Description: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Keywords: 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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  • 16
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-17
    Description: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Description: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Keywords: 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 17
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    Impact of biochar on nutrient supply, crop yield and microbial respiration on sandy soils of northern Germany (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-06-16
    Description: The application of biochar to agricultural soils to increase nutrient availability, crop production and carbon sequestration has gained increasing interest but data from field experiments on temperate, marginal soils are still under‐represented. In the current study, biochar, produced from organic residues (digestates) from a biogas plant, was applied with and without digestates at low (3.4 t ha−1) and intermediate (17.1 t ha−1) rates to two acidic and sandy soils in northern Germany that are used for corn (Zea mays L.) production. Soil nutrient availability, crop yields, microbial biomass and carbon dioxide (CO2) emissions from heterotrophic respiration were measured over two consecutive years. The effects of biochar application depended on the intrinsic properties of the two tested soils and the biochar application rates. Although the soils at the fallow site, with initially low nutrient concentrations, showed a significant increase in pH, soil nutrients and crop yield after low biochar application rates, a similar response was found at the cornfield site only after application of substantially larger amounts of biochar. The effect of a single dose of biochar at the beginning of the experiment diminished over time but was still detectable after 2 years. Whereas plant available nutrient concentrations increased after biochar application, the availability of potentially phytotoxic trace elements (Zn, Pb, Cd, Cr) decreased significantly, and although slight increases in microbial biomass carbon and heterotrophic CO2 fluxes were observed after biochar application, they were mostly not significant. The results indicate that the application of relatively small amounts of biochar could have positive effects on plant available nutrients and crop yields of marginal arable soils and may decrease the need for mineral fertilizers while simultaneously increasing the sequestration of soil organic carbon. Highlights A low rate of biochar increased plant available nutrients and crop yield on marginal soils. Biochar application reduced the availability of potentially harmful trace elements. Heterotrophic respiration showed no clear response to biochar application. Biochar application may reduce fertilizer need and increase carbon sequestration on marginal soils.
    Description: German Academic Exchange Service http://dx.doi.org/10.13039/501100001655
    Description: Institute Strategic Programme grants, “Soils to Nutrition”
    Keywords: 631.4 ; black carbon ; carbon sequestration ; corn ; digestate ; heterotrophic respiration ; marginal soils ; microbial biomass
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  • 18
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-26
    Description: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Description: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Keywords: 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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  • 19
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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-02
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Keywords: 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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    The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP at BESSY II (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-06
    Description: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Description: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Keywords: 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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    Self‐stated recovery from flooding: Empirical results from a survey in Central Vietnam (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-06-27
    Description: Social inequalities lead to flood resilience inequalities across social groups, a topic that requires improved documentation and understanding. The objective of this paper is to attend to these differences by investigating self‐stated flood recovery across genders in Vietnam as a conceptual replication of earlier results from Germany. This study employs a regression‐based analysis of 1,010 respondents divided between a rural coastal and an urban community in Thua Thien‐Hue province. The results highlight an important set of recovery process‐related variables. The set of relevant variables is similar across genders in terms of inclusion and influence, and includes age, social capital, internal and external support after a flood, perceived severity of previous flood impacts, and the perception of stress‐resilience. However, women were affected more heavily by flooding in terms of longer recovery times, which should be accounted for in risk management. Overall, the studied variables perform similarly in Vietnam and Germany. This study, therefore, conceptually replicates previous results suggesting that women display slightly slower recovery levels as well as that psychological variables influence recovery rates more than adverse flood impacts. This provides an indication of the results' potentially robust nature due to the different socio‐environmental contexts in Germany and Vietnam.
    Keywords: 333.7 ; flood recovery ; resilience ; societal equity ; vulnerability
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  • 22
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    Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Description: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Keywords: 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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    The potential of ryegrass as cover crop to reduce soil N2O emissions and increase the population size of denitrifying bacteria (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-07-05
    Description: Nitrogen (N) fertilization is the major contributor to nitrous oxide (N2O) emissions from agricultural soil, especially in post‐harvest seasons. This study was carried out to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size. A microcosm experiment was conducted with soil planted with perennial ryegrass (Lolium perenne L.) and bare soil, each with four levels of N fertilizer (0, 5, 10 and 20 g N m−2; applied as calcium ammonium nitrate). The closed‐chamber approach was used to measure soil N2O fluxes. Real‐time PCR was used to estimate the biomass of bacteria and fungi and the abundance of genes involved in denitrification in soil. The results showed that the presence of ryegrass decreased the nitrate content in soil. Cumulative N2O emissions of soil with grass were lower than in bare soil at 5 and 10 g N m−2. Fertilization levels did not affect the abundance of soil bacteria and fungi. Soil with grass showed greater abundances of bacteria and fungi, as well as microorganisms carrying narG, napA, nirK, nirS and nosZ clade I genes. It is concluded that ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions in soils with moderate or high NO3− concentrations. This highlights the importance of cover crops for the reduction of N2O emissions from soil, particularly following N fertilization. Future research should explore the full potential of ryegrass to reduce soil N2O emissions under field conditions as well as in different soils. Highlights This study was to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size; Plant reduced soil N substrates on one side, but their root exudates stimulated denitrification on the other side; N2O emissions were lower in soil with grass than bare soil at medium fertilizer levels, and growing grass stimulated the proliferation of almost all the denitrifying bacteria except nosZ clade II; Ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions.
    Description: China Scholarship Council http://dx.doi.org/10.13039/501100004543
    Description: The National Science Project for University of Anhui Province
    Keywords: 551.9 ; 631.4 ; denitrification ; perennial ryegrass (Lolium perenne L.) ; soil bacteria ; soil CO2 emissions ; soil N2O emissions
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  • 24
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    Small‐angle X‐ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Description: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Keywords: 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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    The accuracy of protein models automatically built into cryo‐EM maps with ARP/wARP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Keywords: 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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    Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-05
    Description: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Description: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Keywords: 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 27
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    Anomalous SAXS at P12 beamline EMBL Hamburg: instrumentation and applications (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Keywords: 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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    Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-27
    Description: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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    Comparison and evaluation of pair distribution functions, using a similarity measure based on cross‐correlation functions (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-20
    Description: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Description: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Keywords: 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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    Novel experimental setup for megahertz X‐ray diffraction in a diamond anvil cell at the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser (EuXFEL) (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Description: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Keywords: 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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    The anisotropy in the optical constants of quartz crystals for soft X‐rays (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Keywords: 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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    Unravelling the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ mixed ionic electronic conductors (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-05
    Description: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Description: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Keywords: 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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    ogs5py: A Python‐API for the OpenGeoSys 5 Scientific Modeling Package (2021)
    Blackwell Publishing Ltd | Malden, US
    Details
    Publication Date: 2021-07-04
    Description: High‐performance numerical codes are an indispensable tool for hydrogeologists when modeling subsurface flow and transport systems. But as they are written in compiled languages, like C/C++ or Fortran, established software packages are rarely user‐friendly, limiting a wider adoption of such tools. OpenGeoSys (OGS), an open‐source, finite‐element solver for thermo‐hydro‐mechanical–chemical processes in porous and fractured media, is no exception. Graphical user interfaces may increase usability, but do so at a dramatic reduction of flexibility and are difficult or impossible to integrate into a larger workflow. Python offers an optimal trade‐off between these goals by providing a highly flexible, yet comparatively user‐friendly environment for software applications. Hence, we introduce ogs5py, a Python‐API for the OpenGeoSys 5 scientific modeling package. It provides a fully Python‐based representation of an OGS project, a large array of convenience functions for users to interact with OGS and connects OGS to the scientific and computational environment of Python.
    Description: German Federal Environmental Foundation http://dx.doi.org/10.13039/100007636
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.49 ; hydrogeology ; subsurface flow ; modeling ; software
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    High‐temperature treatments of niobium under high vacuum, dilute air‐ and nitrogen‐atmospheres as investigated by in situ X‐ray absorption spectroscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Keywords: 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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    High‐Resolution Integrated Transport Model for Studying Surface Water–Groundwater Interaction (2021)
    Blackwell Publishing Ltd | Malden, US
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    Publication Date: 2021-06-27
    Description: Transport processes that lead to exchange of mass between surface water and groundwater play a significant role for the ecological functioning of aquatic systems, for hydrological processes and for biogeochemical transformations. In this study, we present a novel integral modeling approach for flow and transport at the sediment–water interface. The model allows us to simultaneously simulate turbulent surface and subsurface flow and transport with the same conceptual approach. For this purpose, a conservative transport equation was implemented to an existing approach that uses an extended version of the Navier–Stokes equations. Based on previous flume studies which investigated the spreading of a dye tracer under neutral, losing and gaining flow conditions the new solver is validated. Tracer distributions of the experiments are in close agreement with the simulations. The simulated flow paths are significantly affected by in‐ and outflowing groundwater flow. The highest velocities within the sediment are found for losing condition, which leads to shorter residence times compared to neutral and gaining conditions. The largest extent of the hyporheic exchange flow is observed under neutral condition. The new solver can be used for further examinations of cases that are not suitable for the conventional coupled models, for example, if Reynolds numbers are larger than 10. Moreover, results gained with the integral solver provide high‐resolution information on pressure and velocity distributions at the rippled streambed, which can be used to improve flow predictions. This includes the extent of hyporheic exchange under varying ambient groundwater flow conditions.
    Description: Technische Universität Berlin, Germany
    Description: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Keywords: 551.4 ; aquatic systems ; sediment-water interface ; transport model
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    Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Description: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Keywords: 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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    Iron isotope fractionation in soil and graminaceous crops after 100 years of liming in the long‐term agricultural experimental site at Berlin‐Dahlem, Germany (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-07-05
    Description: Sustainable arable cropping relies on repeated liming. Yet, the associated increase in soil pH can reduce the availability of iron (Fe) to plants. We hypothesized that repeated liming, but not pedogenic processes such as lessivage (i.e., translocation of clay particles), alters the Fe cycle in Luvisol soil, thereby affecting Fe isotope composition in soils and crops. Hence, we analysed Fe concentrations and isotope compositions in soil profiles and winter rye from the long‐term agricultural experimental site in Berlin‐Dahlem, Germany, where a controlled liming trial with three field replicates per treatment has been conducted on Albic Luvisols since 1923. Heterogeneity in subsoil was observed at this site for Fe concentration but not for Fe isotope composition. Lessivage had not affected Fe isotope composition in the soil profiles. The results also showed that almost 100 years of liming lowered the concentration of the HCl‐extractable Fe that was potentially available for plant uptake in the surface soil (0–15 cm) from 1.03 (standard error (SE) 0.03) to 0.94 (SE 0.01) g kg−1. This HCl‐extractable Fe pool contained isotopically lighter Fe (δ56Fe = −0.05 to −0.29‰) than the bulk soil (δ56Fe = −0.08 to 0.08‰). However, its Fe isotope composition was not altered by the long‐term lime application. Liming resulted in relatively lower Fe concentrations in the roots of winter rye. In addition, liming led to a heavier Fe isotope composition of the whole plants compared with those grown in the non‐limed plots (δ56FeWholePlant_ + Lime = −0.12‰, SE 0.03 vs. δ56FeWholePlant_‐Lime = −0.21‰, SE 0.01). This suggests that the elevated soil pH (increased by one unit due to liming) promoted the Fe uptake strategy through complexation of Fe(III) from the rhizosphere, which favoured heavier Fe isotopes. Overall, the present study showed that liming and a related increase in pH did not affect the Fe isotope compositions of the soil, but may influence the Fe isotope composition of plants grown in the soil if they alter their Fe uptake strategy upon the change of Fe availability. Highlights Fe concentrations and stocks, but not Fe isotope compositions, were more heterogeneous in subsoil than in topsoil. Translocation of clay minerals did not result in Fe isotope fractionation in the soil profile of a Luvisol. Liming decreased Fe availability in topsoil, but did not affect its δ56Fe values. Uptake of heavier Fe isotopes by graminaceous crops was more pronounced at elevated pH.
    Description: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Keywords: 551.9 ; liming ; plant‐available Fe pool in soil ; winter rye ; δ56Fe
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  • 38
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    A discussion on `Domain formation and phase transitions in the wurtzite‐based heterovalent ternaries: a Landau theory analysis' (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Description: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 39
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    X‐SPEC: a 70 eV to 15 keV undulator beamline for X‐ray and electron spectroscopies (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Description: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Keywords: 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 40
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    Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Keywords: 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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  • 41
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    Structural basis of chitin utilization by a GH20 β‐N‐acetylglucosaminidase from Vibrio campbellii strain ATCC BAA‐1116 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-01
    Description: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Description: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Keywords: 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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  • 42
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    Resolution of a bent‐crystal spectrometer for X‐ray free‐electron laser pulses: diamond versus silicon (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Description: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Keywords: 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
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  • 43
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    Separation of the inelastic and elastic scattering in time‐of‐flight mode on the pinhole small‐angle neutron scattering diffractometer KWS‐2 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Description: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Keywords: 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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  • 44
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    The ‘Flood Resilience Rose’: A management tool to promote transformation towards flood resilience (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-09-29
    Description: Coping with the growing impacts of flooding in EU countries, a paradigm shift in flood management can be observed, moving from safety‐based towards risk‐based approaches and holistic perspectives. Flood resilience is a common denominator of most of the approaches. In this article, we present the ‘Flood Resilience Rose’ (FRR), a management tool to promote harmonised action towards flood resilience in European regions and beyond. The FRR is a result of a two‐step process. First, based on scientific concepts as well as analysis of relevant policy documents, we identified three ‘levels of operation’. The first level refers to the EU Floods Directive and an extended multi‐layer safety approach, comprising the four different layers of protection, prevention, preparedness and recovery, and related measures to be taken. This level is not independent but depends both on the institutional (second level) and the wider (third level) context. Second, we used surveys, semi‐structured interviews and group discussions during workshops with experts from Belgium, Denmark, Germany, the Netherlands and the United Kingdom to validate the definitions and the FRR's practical relevance. The presented FRR is thus the result of rigorous theoretical and practical consideration and provides a tool capable to strengthen flood risk management practice.
    Description: European Regional Development Fund http://dx.doi.org/10.13039/501100008530
    Keywords: 551.48 ; flood defence measures ; governance and institutions ; integrated flood risk management ; resilience
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  • 45
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    Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Description: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Keywords: 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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  • 46
    Electronic Resource
    Electronic Resource
    Retrograde metamorphic reactions in deforming granites and the origin of flame perthite (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Microprobe analyses of feldspars in granite mylonites containing flame perthite give compositions that invariably plot as three distinct clusters on a ternary feldspar diagram: orthoclase (Or92–97), albite and oligoclase-andesine. The albite occurs as grains in the matrix, as flame-shaped lamellae in orthoclase, and in patches within plagioclase grains.We present a metamorphic model for albite flame growth in the K-feldspar in these rocks that is related to reactions in plagioclase, rather than alkali feldspar exsolution. Flame growth is attributed to replacement and results from a combination of two retrograde reactions and one exchange reaction under greenschist facies conditions. Reaction 1 is a continuous or discontinuous (across the peristerite solvus) reaction in plagioclase, in which the An component forms epidote or zoisite. Most of the albite component liberated by Reaction 1 stays to form albite in the host plagioclase, but some Na migrates to form the flames within the K-feldspar. Reaction 2 is the exchange of K for Na in K-feldspar. Reaction 3 is the retrograde formation of muscovite (as ‘sericite’) and has all of the chemical components of a hydration reaction of K-feldspar. The Si and Al made available in the plagioclase from Reaction 1 are combined with the K liberated from the K-feldspar, to produce muscovite in Reaction 3. The muscovite forms in the plagioclase, rather than the K-feldspar, as a result of the greater mobility of K relative to Al. The composition of the albite flames is controlled by both the peristerite and the alkali feldspar miscibility gaps and depends on the position of these solvi at the pressure and temperature that existed during the reaction. Using an initial plagioclase composition of An20, the total reaction can be summarized as:20 oligoclase + 1 K-feldspar + 2 H2O = 2 zoisite + muscovite + 2 quartz + 15 albiteplagioclase+ 1 albiteflame.This model does not require that any additional feldspar framework be accreted at replacement sites: Na and K are the only components that must migrate a significant distance (e.g. from one grain to the next), allowing Al to remain within the altering plagioclase grain. The resulting saussuritization is isovolumetric.The temperature and extent of replacement depends on when, and how much, water infiltrates the rock. The fugacity of the water, and therefore the pressure of the fluid, may have been significantly lower than lithostatic during flame growth.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00249.x
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  • 47
    Electronic Resource
    Electronic Resource
    Reaction relationships during retrograde metamorphism at Olary, South Australia (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract In metapelitic schists of the north-eastern Weekeroo Inliers, Olary Block, Willyama Supergroup, South Australia, syn-S1 and syn-S2 assemblages involving staurolite, garnet, biotite and another mineral, most probably cordierite, were overgrown by large syn-S3 andalusite porphyroblasts, owing to isobaric heating from metamorphic conditions that existed during the development of S2. Conditions during the development of S3 probably just reached the andalusite—sillimanite transition. During the development of S4, at somewhat lower temperatures than those that accompanied the development of S3, the following reaction occurred:staurolite + chlorite + muscovite ± biotite + andalusite + quartz + H2O.The amount of retrogression is controlled primarily by the amount of H2O added by infiltration. As the syn-S3 matrix assemblage was stable during the development of S4, but the andalusite porphyroblasts were no longer stable with the matrix when H2O was added, the retrogression is focused in and around the porphyroblasts. With enough H2O available, and if quartz was consumed before biotite in a porphyroblast, then the following reaction occurred:staurolite + chlorite + muscovite + corundum ± biotite + andalusite + H2O.This reaction allowed corundum inclusions in the andalusite to grow, regardless of the presence of quartz in the matrix assemblage.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00254.x
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  • 48
    Electronic Resource
    Electronic Resource
    Post-entrapment modification of fluid inclusions due to overpressure: evidence from natural samples (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Effects of post-entrapment fluid-inclusion modification are examined with reference to retrogression-related quartz veins from the Caledonian, Øse Thrust, northern Norway. The inclusions occur in secondary trails, and contain high-density hypersaline aqueous fluids. On morphological characteristics, they are subdivided into, Type A: elongate, ellipsoidal and/or irregular inclusions, and Type B: more equant, regular, and/or negative crystal form. With reference to previous research on post-entrapment modification of inclusions in quartz it is proposed that Type A inclusions experienced little or no post-entrapment modification, whereas Type B inclusions show features characteristic of post-entrapment permanent inelastic stretching and/or leakage. This produces increased homogenization temperatures (Th), associated with increased inclusion volume and lowering of density, whilst maintaining constant salinity. The similarity of data for degree of fill and salinity between Type A and Type B inclusions indicates that Type B inclusions have primarily modified by stretch rather than leakage. However, the spread towards slightly larger volume of vapour in Type B inclusions suggests that some leakage has also occurred. Because stretched and/or partially leaked inclusions have increased Th, isochore projections significantly underestimate trapping pressure (Pt) relative to unmodified inclusions. Therefore, recognition of post-entrapment inclusion modification due to overpressure is crucial to avoid misinterpretation of data, but has considerable potential for constraining the detail of P-T trajectories of individual rocks. On this basis, rocks from the Øse Thrust zone, north Norway, are shown to have experienced rapid uplift on a ‘clockwise’P-T-t path during the final stages of Caledonian (Scandian) orogenesis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00256.x
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  • 49
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    Variscan Sm-Nd and Ar-Ar ages of eclogite facies rocks from the Erzgebirge, Bohemian Massif (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The Erzgebirge Crystalline Complex (ECC) is a rare example where both‘crustal’eclogites and mantle-derived garnet-bearing ultramafic rocks (GBUs) occur in the same tectonic unit. Thus, the ECC represents a key complex for studying tectonic processes such as crustal thickening or incorporation of mantle-derived material into the continental crust. This study provides the first evidence that high-pressure metamorphism in the ECC is of Variscan age. Sm-Nd isochrons define ages of 333 ± 6 (Grt-WR), 337± 5 (Grt-WR), 360± 7 (Grt-Cpx-WR) (eclogites) and 353 ± 7 Ma (Grt-WR) (garnet-pyroxenite). 40Ar/39Ar spectra of phengite from two eclogite samples give plateau ages of 348 ± 2 and 355 ± 2 Ma. The overlap of ages from isotopic systems with blocking temperatures that differ by about 300 ° C indicates extremely fast tectonic uplift rates. Minimum cooling rates were about 50° C Myr-1. As a consequence, the closure temperature of the specific isotopic system is of minor importance, and the ages correspond to the time of high-pressure metamorphism. Despite textural equilibrium and metamorphic temperatures in excess of 800° C, clinopyroxene, garnet and whole rock do not define a three-point isochron in three of four samples. The metamorphic clinopyroxenes seem to have inherited their isotopic signature from magmatic precursors. Rapid tectonic burial and uplift within only a few million years might be the reason for the observed Sm-Nd disequilibrium. The εNd values of the eclogites (+4.4 to +6.9) suggest the protoliths were derived from a long-term depleted mantle, probably a MORB source, whereas the isotopically enriched garnet-pyroxenite (εNd–2.9) might represent subcontinental mantle material, emplaced into the crust prior to or during collision. The similarity of ages of the two different rock types suggests a shared metamorphic history.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00241.x
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  • 50
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    An evaluation of the inverted metamorphic gradient at Langtang National Park, Central Nepal Himalaya (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The crystalline core of the Himalayan orogen in the Langtang area of Nepal, located between the Annapurna-Manaslu region and the Everest region, contains middle to upper amphibolite grade pelitic gneisses and schists. These rocks are intimately associated with the Main Central Thrust (MCT), one of the major compressional structures in the northern Indian plate, which forms a 3.7-km-wide zone containing rocks of both footwall and hangingwall affinity. An inverted metamorphic gradient is noticeable from upper footwall through hangingwall rocks, where metamorphic conditions increase from garnet grade near the MCT zone to sillimanite + K-feldspar grade in the upper hangingwall. Petrographic data distinguish two metamorphic episodes that have affected the area: a high-pressure, moderate-temperature episode (M1) and a moderate-pressure, high-temperature episode (M2). Comparison with appropriate reaction boundaries suggests that conditions for M1 in the hangingwall were approximately 900–1200 MPa and 425–525°C. Thermobarometric results for 24 samples from the footwall, MCT zone and hangingwall reflect P-T conditions during the M2 phase of 400–1200 MPa and 490–660° C. The decrease in estimated palaeopressures from footwall to hangingwall approximate a lithostatic gradient of 27 MPa km-1, with slight fluctuations in the MCT zone reflecting structural discontinuities. In contrast to the palaeopressures, palaeotemperatures are indistinguishable across the entire area sampled. Although field evidence suggests the presence of the inverted palaeothermal gradient well known in the Himalaya, quantitative thermobarometry indicates that temperatures of final equilibration were all within error of each other across 17 km of section. At Langtang, change in pressure is responsible for the presence of the sequence of index minerals through the section. I interpret these data to reflect diachronous attainment of equilibrium temperature conditions in a lithostatic palaeopressure profile after ductile faulting of the sequence.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00245.x
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  • 51
    Electronic Resource
    Electronic Resource
    Forthcoming papers in the Journal of Metamorphic Geology (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00248.x
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  • 52
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    Metamorphic interpretation of high-pressure-temperature metapelites with preserved growth zoning in garnet, eastern Grenville Province, Canadian Shield (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract High-pressure-temperature metapelites that occur in close proximity to eclogitized mafic rocks in the southern part of the Gagnon terrane (Parautochthonous Belt, eastern Grenville Province) were investigated in order to constrain depths of burial and P-T paths. Mineral assemblages and partial melting relationships in these metapelites are consistent with peak temperatures in the range between 700 and 800° C. However, growth zoning is apparently well preserved in garnets and only narrow rims (width = 100–500 μm) are obviously affected by diffusional retrograde resetting. Despite uncertainties regarding mineral assemblages and compositions of matrix minerals at early stages of garnet growth, it can be shown that the observed growth zoning profiles of garnets imply increase of both pressure and temperature up to a common maximum at pressures between 1300 and 1600 MPa, and that thermal relaxation did not occur during the initial stages of unloading. On the other hand, calculated retrograde P-T conditions are consistent with steep decompression paths. The inferred ‘hair-pin’-shaped P-T path is consistent with independent evidence of rapid, tectonically driven exhumation, resulting in the preservation of growth zoning in garnets from such a high-temperature regime.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00235.x
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  • 53
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    The stability of osumilite in metapelitic granulites (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract A petrogenetic grid and related diagrams derived from KFMASH-system experiments demonstrate that osumilite is stable in relatively magnesian bulk rock compositions (XMg 〉 0.6) at temperatures in excess of 875° C and pressures less than 11 kbar. The experiments, involving the dehydration melting of biotite in synthetic metapelites, were conducted in the range 850–1000° C. Both the mineral assemblages and phase compositions reported from well-documented natural examples of osumilite-bearing rocks are reproduced by the experiments at P-T conditions similar to those previously estimated for these occurrences. Peak metamorphic P-T conditions can be reliably inferred from distinctive osumilite-bearing assemblages identified in the phase diagrams, thereby avoiding the problems of diffusional re-equilibration that often prohibits conventional geothermobarometry from recovering peak conditions. Integration of the experimental data with recent independent experiments, after correcting the latter for an underestimated friction correction, allows extension of the petrogenetic grid to higher temperatures. The extended grid is applied to assess and refine the metamorphic history of the Napier Complex, East Antarctica: the high-P stability limit for osumilite in the Napier Complex is 9–10 kbar, the prograde P-T-t path is not necessarily anticlockwise and isobaric cooling in the Scott and Tula mountains occurred, respectively, at pressures greater and less than reactions in the range 8–9 kbar. The stability range for osumilite predicted by the KFMASH-system petrogenetic grid overlaps many more metamorphic terranes than osumilite is found in. Whilst osumilite is not distinctive in thin section and is prone to retrogression, it is possible that carbon dioxide present in the natural system stabilizes cordierite at the expense of osumilite.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00246.x
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    Paragonite eclogites from Dabie Shan, China: re-equilibration during exhumation? (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Paragonite in textural equilibrium with garnet, omphacite and kyanite is found in two eclogites in the ultrahigh-pressure metamorphic terrane in Dabie Shan, China. Equilibrium reactions between paragonite, omphacite and kyanite indicate a pressure of about 19 kbar at c. 700° C. However, one of the paragonite eclogites also contains clear quartz pseudomorphs after coesite as inclusions in garnet, suggesting minimum pressures of 27 kbar at the same temperature. The disparate pressure estimates from the same rock suggest that the matrix minerals in the ultrahigh-pressure eclogites have recrystallized at lower pressures and do not represent the peak ultrahigh-pressure assemblages. This hypothesis is tested by calibrating a garnet + zoisite/clinozoisite + kyanite + quartz/coesite geobarometer and applying it to the appropriate eclogite facies rocks from ultrahigh- and high-pressure terranes. These four minerals coexist from 10 to 60 kbar and in this wide pressure range the grossular content of garnet reflects the equilibrium pressure on the basis of the reaction zoisite/clinozoisite = grossular + kyanite + quartz/coesite + H2O. The results of the geobarometer agree well with independent pressure estimates from eclogites from other orogenic belts. For the paragonite eclogites in Dabie Shan the geobarometer indicates pressures in the quartz stability field, confirming that the former coesite-bearing paragonite-eclogite has re-equilibrated at lower pressures. On the other hand, garnets from other coesite-bearing but paragonite-free kyanite-zoisite eclogites show a very wide variation in grossular content, corresponding to a pressure variation from coesite into the quartz field. This wide variation, partly due to a rimward decrease in grossular component in garnet, is caused by partial equilibration of the mineral assemblage during the exhumation.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00233.x
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    The smectite to chlorite transition in a fossil seamount hydrothermal system: the Basement Complex of La Palma, Canary Islands (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The hydrothermal metamorphism of a sequence of Pliocene-aged seamount extrusive and volcanoclastic rocks on La Palma includes a relatively complete low-P-T facies series encompassing the zeolite, prehnite-pumpellyite, and greenschist facies. The observed mineral zonations imply metamorphic gradients of 200–300° C km-1.The transition from smectite to chlorite in the La Palma seamount series is characterized by discontinuous steps between discrete smectite, corrensite and chlorite, which occur ubiquitously as vesicles and, to a much lesser extent, vein in-fillings. Trioctahedral smectites [(Mg/(Fe + Mg) = 0.4–0.75] occur with palagonite and Na-Ca zeolites such as analcime and a thompsonite/natrolite solid solution. Corrensite [(Mg/(Fe + Mg) = 0.5–0.65] first appears at stratigraphic depths closely corresponding to the disappearance of analcime and first appearance of pumpellyite. Discrete chlorite [(Mg/(Fe + Mg) = 0.4–0.6] becomes the dominant layer silicate mineral coincident with the appearance of epidote and andraditic garnet.Within the stratigraphic section there is some overlap in the distribution of the three discrete layer silicate phases, although random interstratifications of these phases have not been observed. Although smectite occurs as both low- and high-charge forms, the La Palma corrensite is a compositionally restricted, 1:1 mixture of low-charge, trioctahedral smectite and chlorite. Electron microprobe analyses of coarse-grained corrensite yield structural formulae close to ideal values based on 50 negative charge recalculations. Calcium (average 0.20 cations/formula unit) is the dominant interlayer cation, with lesser Mg, K and Na.The absence of randomly interlayered chlorite/smectite in the La Palma seamount series may reflect high, time-integrated fluid fluxes through the seamount sequence. This is consistent with the ubiquity of high-variance metamorphic mineral assemblages and the general absence of relict igneous minerals in these samples.
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    Experimental diffusion of hydrogen into synthetic fluid inclusions in quartz (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Quartz-hosted, synthetic CO2-H2O fluid inclusions behave as open systems with respect to diffusional transfer of hydrogen during laboratory-simulated metamorphic re-equilibration at 650, 750 and 825°C and 1.5 kbar total pressure with fO2 defined by the C-CH4 buffer. Microthermometry and Raman spectroscopy show that the initial CO2-H2O inclusions become CO2-CH4-H2-H2Oinclusions after diffusive influx of hydrogen from the reducing confining medium. Measurable changes are observed in inclusion compositions after only 15 days of re-equilibration, implying significant hydrogen mobility at still lower temperatures over geological time spans. Results of synthetic inclusion re-equilibrium experiments have profound implications for the interpretation of natural fluid-inclusion data; failure to account for potential hydrogen migration in inclusions from high-temperature geological environments may lead to erroneous estimates of P-T, and/or the compositions of metamorphic fluids.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00224.x
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    Petrology of Fe-Mg-carpholite-bearing metasediments from NE Oman (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Fe-Mg carpholite occurs in metasediments of tectonically disrupted basement, shelf and foreland basin units that structurally underlie the Semail ophiolite in NE Oman. In the lower grade, structurally higher units, Fe-rich carpholite coexists with paragonite, quartz, illite, kaolinite and chlorite, whereas in deeper units, Fe-Mg carpholite occurs with pyrophyllite, sudoite, phengite and/or chloritoid. Mineral compositions in these units indicate that chlorite is more magnesian than coexisting Fe-Mg carpholite at low temperatures and pressures but, at higher metamorphic grades, XMg decreases in the order sudoite 〉 carpholite 〉 chlorite 〉 chloritoid. This suggests a reversal in Fe-Mg partitioning between Fe-Mg carpholite and chlorite at temperatures below or close to those of the breakdown of kaolinite + quartz to pyrophyllite and at XMg= 0.35.Phase relations and mineral equilibria indicate that the P-T conditions of formation of the Fe-Mg-carpholite-bearing rocks of NE Oman range from 280–315° C, 3–6 kbar for the structurally highest units to 325–440° C, 6–9.5 kbar for the deepest units, indicating a systematic down-section increase in metamorphic grade. Textural relations in these rocks, interpreted in the context of pertinent equilibria, are consistent with the clockwise P-T paths previously constrained for these units from petrological studies of interlayered isofacial mafic rocks.
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    REVIEW (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Metamorphic Petrology. By Akiho Miyashiro. UCL Press Ltd, London, 1994. ISBN 1-85728-037-7 (HB), 1-85728-038-7 (PB)
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00231.x
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    Forthcoming papers in the Journal of Metamorphic Geology (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00232.x
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    High-pressure micro-inclusions and development of an inverted metamorphic gradient in the Santiago Schists (Ordenes Complex, NW Iberian Massif, Spain): evidence of subduction and syncollisional decompression (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The Santiago Schists are located in the Basal Unit of the Ordenes Complex, one of the allochthonous complexes outcropping in the inner part of the Hercynian Belt in the north-west of the Iberian Peninsula. Their tectonothermal evolution is characterized by the development of an eo-Hercynian metamorphic episode (c. 374 Ma) of high-P, low- to intermediate-T. The mineral assemblage of the high-P episode is preserved as a very thin Si= S1 foliation included in albite porphyroblasts, being composed of: albite + garnet-I + white mica-1 + chlorite-1 + epidote + quartz + rutile ± ilmenite. The equilibrium conditions for this mineral assemblage have been estimated by means of different thermobarometers at 495 ± 10 °C and 14.7 ± 0.7 kbar (probably minimum pressure). The later evolution (syn-D2) of the schists defines a decompressive and slightly prograde P-T path which reached its thermal peak at c. 525 ± 10 °C and 7 kbar. Decompression of the unit occurred contemporaneously with an inversion of the metamorphic gradient, so that the zones of garnet-II, biotite (with an upper subzone with chloritoid) and staurolite developed from bottom to top of the formation.The estimated P-T path for the Santiago Schists suggests that the Basal Unit, probably a fragment of the Gondwana continental margin, was uplifted immediately after its subduction at the beginning of the Hercynian Orogeny. It also suggests that the greater part of the unroofing history of the unit took place in a context of ductile extension, probably related to the continued subduction of the Gondwana continental margin and the contemporaneous development of compensatory extension above it. The inverted metamorphic gradient seems related to conductive heat transferred from a zone of the mantle wedge above the subducted continental margin, when it came into contact with the upper parts of the schists along a detachment, probably of extensional character.The general metamorphic evolution of the Santiago Schists, with the development of high-P assemblages with garnet prior to decompressive and prograde parageneses with biotite, is unusual in the context of the European Hercynian Belt, and shows a close similarity to the tectonothermal evolution of several high-P, low- to intermediate-T circum-Pacific belts.
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    Stepping stones and pitfalls in the determination of an anticlockwise P-T-t-deformation path: the low-P, high-T Cooma Complex, Australia (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Low-pressure/high-temperature (low-P/high-T) metamorphic rocks of the Cooma Complex, southeastern Australia, show evidence of an anticlockwise pressure-temperature-time-deformation (P-T-t-D) path, similar to those of some other low-P/high-T metamorphic areas of Australia. Prograde paths are reasonably well constrained in cordierite-andalusite schists, cordierite-K-feldspar gneisses and andalusite-K-feldspar gneisses. These paths are inferred to be convex to the temperature axis, involving increase in pressure with increase in temperature. Evidence of the retrograde path is inconclusive, but is consistent with approximately isobaric cooling, as are available isotopic data on the Cooma Granodiorite, which indicate initially rapid cooling following attainment of peak temperatures. The retrograde path is inconsistent with either a clockwise P-T-t-D path involving rapid or even moderate decompression immediately post-dating the peak of metamorphism, or a path in which the retrograde component simply reverses the prograde component, because both these paths should cross reactions forming cordierite from aluminosilicate, for which no evidence has been observed.Determination of the deformational-metamorphic history of the complex is not straightfoward and depends on careful examination of critical samples. Evidence necessary for successful elucidation of the prograde, and part of the retrograde, deformational-metamorphic history in the Cooma Complex includes: (1) sequentially grown porphyroblasts that can be timed relative to surrounding foliations; (2) partial replacement microstructures providing relative timing of metamorphic reactions that cannot be timed relative to foliation development; (3) a tectonic marker foliation (S4 at Cooma) that allows correlation of foliations from one location to another; and (4) single samples containing all of the foliations and all generations of porphyroblast growth within a single metamorphic zone. The latest two or three foliations involve low strain accumulation, allowing relative timing relationships between foliations and porphyroblasts to be more clearly determined.Sequential porphyroblast growth and foliation development in the cordierite-andalusite schists is examined for situations involving rotation and non-rotation of porphyroblasts relative to geographically fixed coordinates. Although the number of foliations developed varies in the rotational situation, depending on the deformation history proposed, the sequential order of porphyroblast growths does not differ from the non-rotational situation. Thus, whether or not porphyroblasts rotated in the Cooma rocks, the sequence of reactions, and therefore P-T-t paths inferred from the relative timing of porphyroblast growths, remain the same, for the deformational histories evaluated.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00212.x
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    Syndeformational fluid trapping in quartz: determining the pressure-temperature conditions of deformation from fluid inclusions and the formation of pure CO2 fluid inclusions during grain-boundary migration (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Observations and microthermometric data on fluid inclusions from a terrane that underwent deformation following peak metamorphic conditions show that grain-boundary migration recrystallization favours the entrapment of carbonic inclusions whereas microfracturing during brittle deformation favours the infiltration and eventual entrapment of aqueous fluids. Our results imply that pure CO2 fluid inclusions in metamorphic rocks are likely to be the residue of deformation-recrystallization process rather than representing a primary metamorphic fluid.Where the temperature of deformation can be deduced by other means, the densities of fluid inclusions trapped during recrystallization, which we call recrystallization-primary fluid inclusions, can be used to constrain the ambient pressure during deformation. Using these constraints, the data imply that the post-metamorphic Hercynian exhumation in Sardinia brought rocks at 300° C to within 3km of the surface. This conclusion is similar to that described for the rapidly uplifted Southern Alps in New Zealand.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00216.x
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    A multi-stage pressure—temperature record in the Chilka Lake granulites: the epitome of the metamorphic evolution of Eastern Ghats, India? (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Metapelitic and charnockitic granulites exposed around Chilka Lake in the northern sector of the Eastern Ghats, India, preserve a multi-stage P—T record. A high-T decompression from above 10 kbar to 8 kbar around 1100°C has been determined from Mg-rich metapelites (XMg〉0.60) with quartz-cordierite-orthopyroxene-sillimanite and cordierite—orthopyroxene—sapphirine—spinel assemblages. Between this and a second decompression to 6.0 kbar, isobaric cooling from 830 to 670°C at 8 kbar is evident. These changes are registered by the rim compositions of orthopyroxene and garnet in charnockites and metapelites with an orthopyroxene—quartz—garnet—plagioclase—cordierite assemblage, and are further supported by the garnet + quartz ± orthopyroxene + cordierite and biotite-producing reactions in sapphirine-bearing metapelites. Another indication of isobaric cooling from 800 to 650°C at 6.0 kbar is evident from rim compositions of orthopyroxene and garnet in patchy charnockites. Two sets of P—T values are obtained from metapelites with a quartz—plagioclase—garnet—sillimanite—cordierite assemblage: garnet and plagioclase cores yield 6.2 kbar, 700°C and the rims 5 kbar, 650°C, suggesting a third decompression.The earliest deformation (F1) structures are preserved in the larger charnockite bodies and the metapelites which retain the high P—T record. The effects of post-crystalline F2 deformation are observed in garnet megacrysts formed during or prior to F1 in some metapelites. Fold styles indicate a compressional regime during F1 and an extensional regime during F2. These lines of evidence and two phases of cooling at different pressures point to a discontinuity after the first cooling, and imply reworking.Two segments of the present P—T path replicate parts of the P—T paths suggested for four other granulite terranes in the Eastern Ghats, and the sense of all the paths is the same. This, plus the signature of three phases of deformation identified in the Eastern Ghats, suggests that the Chilka Lake granulites could epitomize the metamorphic evolution of the Eastern Ghats.
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    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00219.x
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    Tectonometamorphic evolution of the Chuncheon amphibolite, central Gyeonggi massif, South Korea (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The Chuncheon amphibolite, part of the Gubongsan Group which overlies the Yongduri gneiss complex, is interlayered with calc-silicate rock, marble, quartzite, biotite schist and quartzofeldspathic gneiss in the central Gyeonggi massif, South Korea. Metamorphic pressures and temperatures estimated from the amphibolite are 5.5–10.6 kbar and 615–714°C. These P—T conditions are close to those defined by the reaction curve between kyanite and sillimanite, and suggest medium-pressure-type metamorphism of the Chuncheon amphibolite. For two metapelites intercalated with the amphibolite, temperatures are estimated to be 607–699° C, consistent with those obtained from the amphibolite. On the other hand, pressures estimated from these metapelites are significantly different, 4–6 kbar and 9–13 kbar, when rim and core compositions of garnet are, respectively, used. These P—T estimates obtained from the amphibolite and metapelite suggest a nearly isothermal decompression of 3–7 kbar during denudation. Rapid decompression is likely on the basis of the results of mineral chemistry, phase equilibria and geothermobarometer. Moreover, in conjunction with the occurrence of kyanite in the adjacent Gyeonggi gneiss complex, P—T estimates of the Chuncheon amphibolite and metapelite suggest a clockwise P—T—t path. This evolutionary path may be related to the amalgamation of continents during the late Proterozoic event which corresponds to the Jinningian orogeny in the Qinling belt of China.
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    Metamorphic and structural history of continental crust at a Mesozoic collisional margin, the Ruby terrane, central Alaska (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The Ruby terrane is an elongate fragment of continental crustal rocks that is structurally overlain by thrust slices of oceanic crust. Our results from the Kokrines Hills, in the south-central part of the Ruby terrane, demonstrate that the low-angle schistose fabric formed under high-P/low-T conditions, at peak conditions of 10.8-13.2 kbar and 425-550° C, consistent with the rare occurrence of glaucophane. White mica 40Ar/39Ar cooling ages from these blueschists indicate that the metamorphism occurred prior to 144 ± 1 Ma. The blueschist facies assemblages are partially replaced by greenschist facies assemblages in the eastern Kokrines Hills. In contrast, in the central and western Kokrines Hills, upper amphibolite to lower granulite facies metamorphism associated with extensive late Early Cretaceous plutonism has completely overprinted any evidence of an earlier high-P/T metamorphic history. Deformation accompanying the plutonism produced recumbent isoclinal folds in the plutonic rocks and pelitic gneisses of the wallrock; decompression reactions in the pelitic gneisses suggest that the deformation occurred during exhumation. Thermochronological data bracket the time of intrusion and cooling below 500° C between 118 ± 3 and 109 ± 1 Ma.Our data from the schists of the Ruby terrane support the general assumption of many authors that the Ruby terrane was subducted beneath an oceanic island arc. This tectonic history is similar to that described for other large continental crustal blocks in northern and central Alaska, in the Brooks Range, Seward Peninsula and Yukon-Tanana Upland. The current orientation of the Ruby terrane at an oblique angle to these other crustal blocks and to the Cordilleran trend is due to post-collisional tectonic processes that have greatly modified the original continental margin.
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    Low-grade blueschist facies metamorphism of metagreywackes, Franciscan Complex, northern California (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Metagreywackes in the Eastern Belt of the Franciscan Complex contain the assemblage: Qtz + Ab + Lws + Chl + Ph + Pmp + Fgl + Hem ° Cal/Arg or compatible subassemblages. Blue amphibole first appears in the westernmost part of the belt and pumpellyite is absent in the eastern part. The compositions of the coexisting minerals and the nature of the continuous reactions in these low-grade blueschists suggest that the distribution of blue amphibole and pumpellyite in the Eastern Belt of the Franciscan Complex reflects differences of effective bulk composition rather than differences in physical conditions of metamorphism. In rocks lacking pumpellyite, white mica may be essential to the growth of blue amphibole, but carbonate plays only a limited role. The continuous reaction that limits the appearance of blue amphibole and the disappearance of coexisting pumpellyite has the general form: Pmp + Chl + Ab + Qtz + Hem + H2O + FeMg-1= Fgl + Lws. This reaction requires significant hydration as pressure increases in order to produce blue amphibole. Most of the Eastern Belt of the Franciscan Complex formed in limited ranges of temperature and pressure, which are estimated to be 240—280° C, 6.5-7.5 kbar. Pressures in the westernmost part of the area were about 1 kbar lower than in the east. Pressures of about 8.5-10 kbar are estimated for tectonic blocks that contain sodic clinopyroxene.
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    Conditions of contact metamorphism, Papoose Flat Pluton, eastern California, USA: implications for cooling and strain histories (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Petrological study of highly strained carbonate and pelitic rocks within the contact aureole surrounding the western part of the Papoose Flat pluton yields thermal profiles (plots of metamorphic temperature versus distance) across the aureole that show temperature gradients which are relatively flat and narrow (〈100m). The gradients occur close to the contact and indicate a slight decrease in temperature from 500–550°C at the pluton/wall rock contact to 450–500°C at the outer margin of the aureole. One thermal profile across low-strain metasedimentary rocks located in the southern part of the aureole shows that thermal effects from emplacement extend no further than 600 m from the contact. Coexistence of andalusite and cordierite in pelitic rocks of the aureole constrain pressures to 〈4 kbar. Thermal modelling using an analytical solution of the conductive heat flow equation for a rectangular-shaped pluton reproduces the observed thermal maxima and profile shape. Conductive rather than convective cooling also is supported by isotopic and field evidence for limited fluid flow along the strongly deformed margin of the pluton. Simple thermal models coupled with observed high-temperature deformation features and a measured 90% attenuation of stratigraphic units in the plastically deformed western part of the pluton's aureole indicate that strain rates may have been of the order of 10-12s-1. Evidence for episodic heating, such as two distinct generations of andalusite growth in pelites from the aureole, alternatively may indicate a longer heating event and, therefore, slower strain rates. Thermal models also indicate that parts of the pluton still may have been above the solidus during deformation of the pluton margin and aureole.
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    Tectonothermal evolution of high-alumina rocks within the Protogine Zone, southern Sweden (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The Protogine Zone comprises a system of anastomosing deformation zones which approximately parallel the eastern boundary of the Sveconorwegian (1200–900 Ma) province in south-west Sweden. Ages of granulite facies metamorphism in the Sveconorwegian province require exhumation from c. 30 to 35 km crustal depths after 920–880 Ma. 40Ar/39 Ar cooling ages are presented for muscovite from high-alumina rocks formed by hydrothermal leaching associated with the Protogine Zone. Growth of fabric-defining minerals was associated with a ductile deformational event; muscovite from these rocks cooled below argon retention temperatures (c. 375 ± 25° C) at c. 965–955 Ma. Muscovite from granofels in zones of intense alteration indicates that temperatures 〉 375 ± 25° C were maintained until c. 940 Ma. Textural relations of Al2SiO5 polymorphs and chloritoid suggest that dated fabrics formed during exhumation. The process of exhumation, brittle overprint on ductile structures and hydrothermal activity along faults within the Protogine Zone tentatively are interpreted as the peripheral effects of initial Neoproterozoic exhumation of the granulite region of south-western Sweden.Muscovite in phyllonites associated with the ‘Sveconorwegian thrust system’cooled below argon retention temperatures at c. 927 Ma. Exhumation associated with this cooling could have been related to extension and onset of brittle-ductile deformation superimposed on Sveconorwegian contraction.
    Type of Medium: Electronic Resource
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    The development of orientated symplectites during deformation (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Orientated symplectites have been observed in deformed granulite facies metabasic rocks from the Ivrea-Verbano zone in northern Italy. The area underwent lower crustal extension, accommodated by movement on localized high-T shear zones. In areas of relatively low strain, such as at the margins of shear zones, symplectites of orthopyroxene, plagioclase and spinel have formed. The symplectites are vermiform and orientated parallel to the main foliation and in the regional stretching direction. The reaction was synkinematic with the deformation, and only developed in potentially dilatant grain boundaries in the rock. It was presumably inhibited in grain boundaries subjected to higher normal stress due to the relatively large volume increase involved in the reaction.The observations support the interpretation that the deformation was related to regional extension under high-T granulite facies conditions, the symplectites forming as a result of decreasing pressure.
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    Forthcoming papers in the Journal of Metamorphic Geology (1995)
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    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1995.tb00240.x
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    Coronas and high-P veins in metagabbros of the Kohistan island arc, northern Pakistan: evidence for crustal thickening during cooling (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract The E-W-trending Kohistan terrane in the NW Himalaya is a sandwich of a magmatic arc between the collided Karakoram (Asian) and Indian plates. The southern part of the Kohistan arc is principally made up of amphibolites derived from volcanic and plutonic rocks of Early Cretaceous age. Gabbroic relics in the amphibolites display calc-alkaline character, and their mineralogy is similar to low-P plutonic rocks reported from modern and ancient island arcs. The largest of these relics, occurring along the southern margin of the amphibolite belt near Khwaza Khela, is subcircular in outline and is about 1 km across. It consists of cumulate gabbros and related rocks displaying a record of cooling and crustal thickening. Primary olivine and anorthite reacted to produce coronas consisting of two pyroxenes +Mg-Fe2+-Al spinel ± tschermakitic hornblende at about 800° C, 5.5–7.5 kbar. This thermotectonic event is of regional extent and may be related to the overthrusting of the Karakoram plate onto the Kohistan arc some 85 Ma ago, or even earlier. Later the gabbros were locally traversed by veins containing high-P assemblages: garnet, kyanite, zoisite, paragonite, oligoclase, calcite, scapolite and quartz ° Chlorite ° Corundum ± diopside. Formed in the range 510–600° C, and 10–12 kbar, these suggest further thickening and cooling of the crust before its uplift during the Tertiary. This paper presents microprobe data on the minerals, and discusses the tectonic implications of the coronitic and vein assemblages in the gabbros.
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    Formation of wollastonite-bearing marbles during late regional metamorphic channelled fluid flow in the Upper Calcsilicate Unit of the Reynolds Range Group, central Australia (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 13 (1995), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract Granulite facies marbles from the Upper Calcsilicate Unit of the Reynolds Range, central Australia, contain metre-scale wollastonite-bearing layers formed by infiltration of water-rich (XCO2= 0.1–0.3) fluids close to the peak of regional metamorphism at c. 700° C. Within the wollastonite marbles, zones that contain 〈10% wollastonite alternate on a millimetre scale with zones containing up to 66% wollastonite. Adjacent wollastonite-free marbles contain up to 11% quartz that is uniformly distributed. This suggests that, although some wollastonite formed by the reaction calcite + quartz = wollastonite + CO2, the wollastonite-rich zones also underwent silica metasomatism. Time-integrated fluid fluxes required to cause silica metasomatism are one to two orders of magnitude higher than those required to hydrate the rocks, implying that time-integrated fluid fluxes varied markedly on a millimetre scale. Interlayered millimetre -to centimetre-thick marls within the wollastonite marbles contain calcite + quartz without wollastonite. These marls were probably not infiltrated by significant volumes of water-rich fluids, providing further evidence of local fluid channelling. Zones dominated by grandite garnet at the margins of the marl layers and marbles in the wollastonite-bearing rocks probably formed by Fe metasomatism, and may record even higher fluid fluxes. The fluid flow also reset stable isotope ratios. The wollastonite marbles have average calcite (Cc) δ18O values of 15.4 ± 1.6% that are lower than the average δ18O(Cc) value of wollastonite-free marbles (c. 17.2 ± 1.2%). δ13C(Cc) values for the wollastonite marbles vary from 0.4% to as low as -5.3%, and correlations between δ18O(Cc) and δ13C(Cc) values probably result from the combination of fluid infiltration and devolatilization. Fluids were probably derived from aluminous pegmatites, and the pattern of mineralogical and stable isotope resetting implies that fluid flow was largely parallel to strike.
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    A new geobarometer for the assemblage biotite-muscovite-chlorite-quartz (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: The equilibrium thermodynamics of the reaction:And the equilibrium constant is composed of activities formulated using ideal mixing on sites. Consideration is given to the evaluation of uncertainties in pressures calculated using the geobarometer. Preliminary testing suggests that the geobarometer has considerable potential. Much wider testing is now required.
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    Mineralogy and petrology of a piemontite-bearing schist, western Otago, New Zealand (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Abstract. Pink piemontite-spessartine-bearing and grey-green spessartine-bearing manganiferous quartzose schists derived from siliceous pelagites, and green quartzofeldspathic schists, are described from the greenschist facies of the Haast Schist terrane, near Arrow Junction, western Otago. Electron microprobe data are reported for sphene, spessartine-rich garnet, manganoan epidote, piemontite, tourmaline, phengitic muscovite, chlorite, albite, haematite, rutile, manganoan calcite and chalcopyrite.Metamorphism occurred at about 6.4kbar, 400°C. Xco2 was above the quartz-rutile-calcite-sphene buffer (Xco2± 0.02) throughout the recorded metamorphic history of the piemontite schists. It dropped from above to below this critical buffering value in a spessartine-rich schist and it was close to or below the buffering value in the quartzofeldspathic schists. Production of piemontite required high fO2, believed to be inherited from MnOx in the parent pelagite. Substantial loss of O2 (e.g. minimum of 0.19% by weight in one rock) during diagenesis and/or metamorphism is inferred. In the grey-green schists this inhibited piemontite formation. Slight loss of O2 and Ca2+ accompanied minor late-stage replacement of piemontite by second generation spessartine. Observed zoning and mineral replacements indicate rise of temperature, drop in pressure, or invasion by solutions of lower fO2 and XCO2 equilibrated with surrounding schists.The detailed chemistry of the minerals studied correlates with available Mn and with bulk-rock (Fe3+ x 100)/(Fe2++ Fe3+). The oxidation ratio ranges from 24 in average green quartzofeldspathic schist, through 78 in average grey-green manganiferous quartzose schist, to almost 100 in some piemontite-bearing schists. As Fe2+ gives way to Fe3+, Mg/Fe ratios tend to rise in chlorite, phengite, tourmaline, spessartine, and calcite, Mn increases and Ti decreases in haematite, Mn increases in spessartine and calcite, and Fe increases in rutile. Available divalent cations are depleted relative to Al; chlorite is more aluminous, and phengite more paragonitic than in typical Haast schists.
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    Retrograde replacement of andalusite by Ca–Na mica in chloritoid-bearing metapelites. PTX modelling of rocks with different Al content in the MnNCKFMASH system (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Andalusite porphyroblasts are totally pseudomorphosed by margarite–paragonite aggregates in aluminous pelites containing the peak mineral assemblage andalusite, chlorite, chloritoid, margarite, paragonite, quartz ± garnet, in a NW Iberia contact area. Equilibria at low P–T are investigated using new KFMASH and (mainly) MnCNKFMASH grids constructed with Thermocalc 3.21. P–T and T–X pseudosections with phase modal volume isopleths are constructed for compositions relatively richer and poorer in andalusite to model the assemblages in an andalusite-bearing rock that contains a thin andalusite-rich band (ARB) during retrogression. Their compositions, prior to retrogression, are used in the modelling, and have been retrieved by restoring the pseudomorph-forming elements into the current-depleted matrix, except for Al2O3 which is assumed to be immobile. Compositional differences between the thin band and the rest of the rock have not resulted in differences in andalusite porphyroblast retrogression. The absence of chloritoid resorbtion implies either a pressure increase at constant reacting-system composition, or that its composition changed during retrogression at constant pressure, by becoming enriched in the progressively replaced andalusite porphyroblasts. T–X pseudosections at 1 kbar model this latter process using as end-members in X, first, the restored original rock and ARB compositions, and, then the same process, taking into account the change in composition of both as retrogression proceeded. The MnNCKFMASH pseudosections of rocks with different Al contents facilitate making further deductions on the rock-composition control of the resulting assemblages upon retrogression. Andalusite eventually disappears in relatively Al-poor rocks, resulting, as in this study, in a rock formed by chloritoid–chlorite as the only FM minerals, plus margarite–paragonite pseudomorphs of andalusite. In rocks richer in Al, chlorite would progressively disappear and a kyanite/andalusite–chloritoid assemblage would eventually be stable at retrograde conditions. The Al-silicate, stable during retrogression in Al-rich rocks, indicates pressure conditions and hence the tectonic context under which retrogression took place.
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    An analysis of uncertainty in non-equilibrium and equilibrium geothermobarometry (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: In statistically optimised P–T estimation, the contributions to overall uncertainty from different sources are represented by ellipses. One source, for a diffusion-controlled reaction at non-equilibrium, is diffusion modelling of the reaction texture. This modelling is used to estimate ratios, Q, between free-energy differences, ΔG, of reactions among mineral end-members, to replace the equilibrium condition ΔG = 0. The associated uncertainty is compared with those already inherent in the equilibrium case (from end-member data, activity models and mineral compositions). A compact matrix formulation is introduced for activity coefficients, and their partial derivatives governing error propagation. The non-equilibrium example studied is a corona reaction with the assemblage Grt–Opx–Cpx–Pl–Qtz. Two garnet compositions are used, from opposite sides of the corona. In one of them, affected by post-reaction Fe, Mg exchange with pyroxene, the problem of reconstructing the original composition is overcome by direct use of ratios between chemical-potential differences, given by the diffusion modelling. The number of geothermobarometers in the optimisation is limited by near-degeneracies. Their weightings are affected by strong correlations among Q ratios. Uncertainty from diffusion modelling is not large in comparison with other sources. Overall precision is limited mainly by uncertainties in activity models. Hypothetical equilibrium P–T are also estimated for both garnet compositions. By this approach, departure from equilibrium can be measured, with statistical uncertainties. For the example, the result for difference from equilibrium pressure is 1.2 ± 0.7 kbar.
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    List of Referees (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
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    Mineral parageneses in metamorphic rocks exposed along Tailuko Gorge, Central Mountain Range, Taiwan (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Field, petrographic and microprobe investigations of metaclastic rocks, calcareous schists, marbles, chloritic calcareous meta-volcanic units and schists/paragneisses which crop out along the eastern portion of the Central East-West Cross Island Highway in Taiwan demonstrate that metamorphic intensity gradually increases eastward. The lower greenschist facies Slate Formation on the W contains completely recrystallized, pure albitic plagioclase, but at least some of the white micas (± chlorites) probably represent relict detrital flakes. Neo-blastic biotite and epidote occur sporadically in the Pihou(?) Formation, and increase dramatically eastward; concomitantly the abundance of carbonaceous matter decreases to zero in the eastern Tailuko zone, and the amount of chlorite + white mica diminishes somewhat. Epidote becomes more aluminous at higher metamorphic grade. Eastward, phengites change progressively to more muscovitic compositions as the proportion of biotite increases.A close approach to chemical equilibrium for the pre-Cenozoic, complexly deformed metamorphic basement assemblages is suggested by regular, systematic, major and minor element partitioning between analysed coexisting phases. Fractionation is less pronounced on the E, reflecting higher temperatures. Estimated physical conditions of recrystallization with αH2O and αCO2 moderate, are: T 〉 325 ± 75°C, P 〉 3 kbar (W); T 〉 425 ± 75°C, P 〉 4kbar(E).The gradual eastward increase in metamorphic intensity from the Slate Formation through the Pihou(?) Formation and the three Tailuko zones, as well as the relict precursor textures in the pre-Cenozoic layered basement rocks indicate that the observed paragenetic sequence could represent a synchronous Neogene recrystallization event, probably accompanying the Plio-Pleistocene collision of the Asiatic continental margin and the Luzon (Coastal Range) andesitic arc.
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    Author index (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
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    Forthcoming papers in the Journal of Metamorphic Geology (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 1 January 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 2 February 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 3 April 2004 (2004)
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 4 May 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 5 June 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 6 August 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Low-P–high-T metamorphism and the role of heat transport by melt migration in the Higo Metamorphic Complex, Kyushu, Japan (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: This paper characterizes the metamorphic thermal structure of the Higo Metamorphic Complex (HMC) and presents the results of a numerical simulation of a geotherm with melt migration and solidification. Reconstruction of the geological and metamorphic structure shows that the HMC initially had a simple thermal structure where metamorphic temperatures and pressures increased towards apparent lower structural levels. Subsequently, this initial thermal structure has been collapsed by E–W and NNE–SSW trending high-angle faults. Pressure and temperature conditions using the analysis of mineral assemblages and thermobarometry define a metamorphic field P–T array that may be divided into two segments: the array at apparent higher structural levels has a low-dP/dT slope, whereas that at apparent lower structural levels has a high-dP/dT slope. This composite array cannot be explained by heat conduction in subsolidus rocks alone. Migmatite is exposed pervasively at apparent lower structural levels, but large syn-metamorphic plutons are absent at the levels exposed in the HMC. Transport and solidification of melt within migmatite is a potential mechanism to generate the composite array. Thermal modelling of a geotherm with melt migration and solidification shows that the composite thermal structure may be formed by a change of the dominant heat transfer from an advective regime to a conduction regime with decreasing depth. The model also predicts that strata beneath the crossing point will consist of high-grade solid metamorphic rocks and solidified melt products, such as migmatite. This prediction is consistent with the observation that migmatite was associated with the very high-dP/dT slope. The melt migration model is able to generate the very high-dP/dT segment due to the high rate of heat transfer by advection.
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    Volume 22, Number 7 September 2004 (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 8 October 2004 (2004)
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Volume 22, Number 9 December 2004 (2004)
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    Journal of metamorphic geology 22 (2004), S. 0 
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    Source: Blackwell Publishing Journal Backfiles 1879-2005
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    Deformation and metamorphism in the Bard area of the Sesia Lanzo Zone, Western Alps, during subduction and uplift (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
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    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: The structure, microstructure and petrology of a small area close to the village of Bard in Val d'Aosta (Italy) has been studied in detail. The area lies across the contact between the Gneiss Minuti (GM) and the Eclogitic Micaschist (EMS) Complexes of the Lower element of the Sesia portion of the Sesia-Lanzo Zone (Western Alps). Both complexes have undergone high-pressure metamorphism, but the metamorphic assemblages indicate a sudden increase in pressure in going across the contact from the GM to the EMS. Therefore, we interpret the contact as a thrust dividing the lower element of the Sesia into two sub-elements. This interpretation is supported by structural evidence.The early Alpine (90-70 Ma) metamorphic history is best preserved in the EMS and is one of increasing pressure associated with thrusting. The maximum P/T recorded in the EMS is 〉1500 MPa (〉15kbar) and 550°C and in the GM is 〈 1500-1300 MPa (〈 15-13 kbar) and 500-550°C. We suggest that the rocks were probably in an active Benioff zone during this time.From then on the histories of the GM and EMS are the same. Deformation continued and the thrust and thrust slices were folded during decreasing pressure. We interpret the first postthrusting deformation in terms of uplift associated with continued shortening of the crust and underplating after the Benioff zone had become inactive and a new Benioff zone had developed further to the north-west.A still later deformation and the Lepontine metamorphism (38 Ma) are related to continued uplift. Much of this deformation is characterized by structures indicative of vertical shortening and lateral spreading as the mountains rose above the general level of the surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1983.tb00268.x
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  • 92
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    Editorial: Background to the Journal and its intended scope (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1983.tb00260.x
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  • 93
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    Cordierite-bearing schists and gneisses from Timor, eastern Indonesia: P-T conditions of metamorphism and tectonic implications (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: In the Boi Massif of Western Timor the Mutis Complex, which is equivalent to the Lolotoi Complex of East Timor, is composed of two lithostratigraphical components: various basement schists and gneisses; and the dismembered remnants of an ophiolite. Cordierite-bearing pelitic schists and gneisses carry an early mineral assemblage of biotite + garnet + plagioclase + Al-silicate, but contain no prograde muscovite; sillimanite occurs in a textural mode which suggests that it replaced and pseudomorphed kyanite at an early stage and some specimens of pelitic schist contain tiny kyanite relics in plagioclase. Textural relations between, and mineral chemistries of, ferro-magnesian phases in these pelitic chists and gneisses suggest that two discontinuous reactions and additional continuous compositional changes have been overstepped, possibly with concomitant anatexis, as a result of decrease in Pload during high temperature metamorphism. The simplified reactions are: garnet and/or biotite + sillimanite + quartz + cordierite + hercynite + ilmenite + excess components. P-T conditions during the development of the early mineral assemblage in the pelitic gneisses are estimated to have been P + 10 kbar and T 〉 750°C, based upon the plagioclase-garnet-Al-silicate-quartz geobarometer and the garnet-biotite geothermometer. P-T conditions during the subsequent development of cordierite-bearing mineral assemblages in the pelitic gneisses are estimated to have been P + 5 kbar and T + 700°C with XH2O 〈 0.5, based upon the Fe content of cordierite occurring in the assemblage quartz + plagioclase + sillimanite + biotite + garnet + cordierite coexisting with melt.Final equilibration between some of the phases suggests that conditions dropped to P 〉 2.3 kbar and T 〉 600°C. A similar exhumation P-T path is suggested for the pelitic schists with early metamorphic conditions of P 〉 6.2 kbar and T 〉 745°C and subsequent development of cordierite under conditions in the range P = 3-4 kbar and T = 600-700°C. The tectonic implications of these P-T estimates are discussed and it is concluded that the P-T path followed by these rocks was caused by decompression during rifting and synmetamorphic ophiolite emplacement resulting from processes during the initiation and development of a convergent plate junction located in Southeast Asia during late Jurassic to Cretaceous time.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1983.tb00271.x
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  • 94
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    Peristerite compositions in quartzofeldspathic schists, Franz Josef-Fox Glacier Area, New Zealand (1983)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 1 (1983), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: Plagioclase compositions vary from An0.1–2.5 to An32 with increasing grade in chlorite zone to oligoclase zone quartzofeldspathic schists, Franz Josef-Fox Glacier area, Southern Alps, New Zealand. This change is interrupted by the peristerite composition gap in rocks transitional between greenschist and amphibolite facies grade. Oligoclase (An20-24) and albite (An0.1–0.5) are found in biotite zone schists below the garnet isograd. With increasing grade, the plagioclase compositions outline the peristerite gap, which is asymmetric and narrows to compositions of An12 and An6 near the top of the garnet zone. In any one sample, oligoclase is the stable mineral in mica-rich layers above the garnet isograd, whereas albite and oligoclase exist in apparent textural equilibrium in adjacent quartz-plagioclase layers. The initial appearance of oligoclase in both layers results from the breakdown of epidote and possibly sphene. Carbonate is restricted to the quartz-plagioclase rich layers and probably accounts for the more sodic composition of oligoclase in these layers. The formation of more Ca-rich albite and more Na-rich oligoclase near the upper limit of the garnet zone coincides with the disappearance of carbonate and closure of the peristerite gap. Garnet appears to have only a localized effect on Ca-enrichment of plagioclase in mica-rich layers within the garnet zone. The Na-content of white mica increases sympathetically with increasing Ca-content of oligoclase and metamorphic grade.Comparison of the peristerite gap in the Franz Josef-Fox Glacier schists and schists of the same bulk composition in the Haast River area, 80 km to the S, indicates that oligoclase appears and epidote disappears at lower temperatures, and that the composition gap between coexisting albite and oligoclase is narrower in the Franz Josef-Fox Glacier area. It is suggested that a higher thermal gradient (38-40°C/km) and variations in Si/Al ordering during growth of the plagioclases between the two areas may account for these differences. In the Alpine schists the peristerite gap exists over a temperature and pressure interval of about 370-515°C and 5.5-7 kbar (550-700 MPa) PH2O.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1983.tb00264.x
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  • 95
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    Metamorphic evolution of the Susunai metabasites in southern Sakhalin, Russian Republic (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 15 (1997), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: The Susunai Complex of southeast Sakhalin represents a subduction-related accretionary complex of pelitic and basic rocks. Two stages of metamorphism are recognized: (1) a local, low-P/T event characterized by Si-poor calcic amphiboles; (2) a regional, high-P/T event characterized by pumpellyite, actinolite, epidote, sodic amphibole, sodic pyroxene, stilpnomelane and aragonite. The major mineral assemblages of the high-P/T Susunai metabasites contain pumpellyite + epidote + actinolite + chlorite, epidote + actinolite + chlorite, epidote + Na-amphibole + Na-pyroxene + chlorite-(-haematite. The Na-amphibole is commonly magnesioriebeckite. The Na-pyroxene is jadeite-poor aegirine to aegirine-augite. Application of empirically and experimentally based thermobarometers suggests peak conditions of T= 250–300C, P= 4.7–6 kbar. Textural relationships in Susunai metabasite samples and a petrogenetic grid calculated for the Fe3+-rich basaltic system suggest that pressure and temperature increased during prograde metamorphism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1997.tb00636.x
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  • 96
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    Petrological significance of prograde homogenization of growth zoning in garnet: an example from the Llano Uplift (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of metamorphic geology 15 (1997), S. 0 
    Details
    ISSN: 1525-1314
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: In the Llano Uplift of central Texas (USA), prograde homogenization of garnet growth zoning took place during moderate-to high-pressure dynamothermal metamorphism over a narrow temperature range near the transition from the amphibolite to the granulite facies. This subtle record of early dynamothermal metamorphism survived subsequent static metamorphism at low pressures in the middle-amphibolite facies, despite the destruction of most high-pressure mineral assemblages that originated in the early metamorphic episode. Geographically systematic variations in the degree of homogenization indicate that the uplift as a whole underwent high-pressure metamorphism, in accord with emerging tectonic models for the mid-Proterozoic evolution of the southern margin of the North American continent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1525-1314.1997.tb00640.x
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  • 97
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    The Role of GIS in Selecting Sites for Riparian Restoration Based on Hyderology and Land Use (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Restoration ecology 5 (1997), S. 0 
    Details
    ISSN: 1526-100X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: Successful long-term wetland restoration efforts require consideration of hydrology and currounding land use during the site selection process. This article describes an approach to initial site selection in the San Luis Rey River watershed in southern California that uses watershed-level information on basin topography and land cover to rank the potential suitability of all sites within a watershed for either preservation of restoration. This approach requires the use of a geographic information system (GIS)to map relative wetness and land cover within a watershed. Relative potential wetness values were derived from U.S. Geological Survey (USGS) 30-m digital elevation models by calculating the flow that would potentially accumulate at all 30-m × 30-m pixels within the watershed. Land cover was derived from a Landsat scene covering the 1500 Km2 study area. We ranked sites (contiguous groups of pixels 〉 1 ha with similar land cover) in terms of their potential for restoration or preservation based on their wetness values (Iow, medium, and high), size, and proximity to existing riparian vegetation. Sites with medium or high wetness values and extant vegetation were identified as potential preservation sites. Agiricultural or barren sites with medium to high wetness were identified as potential restoration sites. Approximately 5500 ha (3.67% of the total watershed) were prioritized for preservation or resloration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1526-100X.1997.tb00205.x
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  • 98
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    Riparian Restoration in the Western United States: Oveview and Perspecive (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Restoration ecology 5 (1997), S. 0 
    Details
    ISSN: 1526-100X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: This historical and conceptual overview of riparian ecosystem restoration discusses how riparian ecosystems have been defined, describes the hydrologic, geomorphic, and biotic processes that create and maintain riparian ecosystems of the western USA, identifies the main types of anthropogenic desturbances occurring in these ecosystems, and provides an overview of restoration methods for each disturbance type. We suggest that riparian ecosystems consist of two zones: Zone I occupies the active floodplain and is frequently inundated and Zone II extends from the active floodplain to the valley wall. Successful restoration depends n understanding the physical and biological processes that influence natural riparian ecosystems and the types of disturbance that have degraded riparian areas. Thus we recommend adopting a process-based approach for riparian restoration. Disturbances to riparian ecosystems in the western USA result from streamflow modifications by dams, reservoirs, and diversions; stream channelization; direct modification of the riparian ecosystem; and watershed disturbances. Four topics should be addressed to advance the state of science for restoration of riparian ecosys-tems: (1) interdisciplinary approaches, (2) a unified framework, (3) a better understanding of fundamental riparian ecosystem processes, and (4) restoration po-tential more closely related to disturbance type. Three issues should be considered regarding the cause of the degraded environment: (1) the location of the causative disturbance with respect to the degraded riparian area, (2) whether the disturbance is ongoing or can be elim-inated, and (3) whether or not recovery will occur nat-urally if the disturbance is removed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1526-100X.1997.tb00200.x
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  • 99
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    Applying a Two-Stage System to Prioritize Riparian Restoration at the San Luis Rey River, San Diego County, California (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Restoration ecology 5 (1997), S. 0 
    Details
    ISSN: 1526-100X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: A two-stage system for selecting stream reaches and riparian communities for restoration was applied to the 80-km San Luis Rey River below the Lake Henshaw dam in southern California. In the first satge, data from topographic quadrangles and aerial photographs were analyzed to define and classiy reaches. These analyses concluded that (1) 28 km of the river and adjacent floodplain were suitable for second-stage evaluation of restoration needs and (2) 32 km met criteria for reference conditions at the stream reach scale and should be protected from further impacts. The remaining 20 km of the river and floodplain were considered unsuitable for restoration to reach-scale reference conditions; individual sites may be restored under existing regulatory review. Second-stage field sampling provided data on vegetation and floodplain landforms and substrate from more thatn 3000 plots within the 28 km of river and 1120 ha of floodplain selected for further Study. Classification of floristic samples stratified by landform/substrate class indicated six primary riparian communities on the floodplain, some associated with particular floodplain landform/substrate classes and others ubiquitous. Reference conditions for these communities were interpreted from the data. There were two major departures from reference conditions: tree-dominated communities were less extensive than historic levels and exotic plants had significantly invaded some landforms and communities, displacing natural com-munities. General goals would include restoration of tree communities and removal of exotics, with further consideration of site-specific objectives. The results included estimates of the areas by community type re-quiring restoration. The approach was developed for streams in the semi-arid western United States, but it may be adapted for use elsewhere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1526-100X.1997.tb00204.x
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  • 100
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    A Comparison of Approaches to Prioritizing Sites for Riparian Restoration (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Restoration ecology 5 (1997), S. 0 
    Details
    ISSN: 1526-100X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: This study compares the results of Olson and Harris (1997) and Russell et al. (1997) in their work to prioritize sites for riparian restoration in the San Luis Rey River watershed. Olson and Harris defined reaches of the mainstem and evaluated the relative potential for restoration and protection based on cover of natural vegetation, land use, and connectivity. Then they used data on geomorphic conditions, plant species composition, and community structure to prescribe strategies for restoration. Russell et al. used a modeling approach within a geographic information system to combine data on wetness and land use/land cover to identify areas with potential for protection and restoration. They prioritized the areas based on patch size and proximity to extant riparian habitat. The main-stem and associated floodplain defined by Olson and Harris was more than twice the size of the area defined by Russell et al., because Olson and Harris considered the entire valley floor, whereas Russell et al. used a wetness index to identify saturated zones within the floodplain. For seven of the twelve management units delineated along the mainstem, the two studies agreed on a strategy of restoration or protection. They differed on two. No comparison could be made of the three units for which Olson and Harris used project review, a unique category. Agreement of the results is due to the similarity of criteria used to identify and rank sites for protection and restoration; disagreement is due primarily to the level of resolution of the data. Both approaches have potential for use in watershed-level planning. The predictive power of the two approaches may be maximized when they are used in a complementary fashion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1526-100X.1997.tb00206.x
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