ALBERT

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

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

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

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

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

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

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

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.

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

Description: Die einzelnen Arbeiten in diesem Heft resultieren aus den Beiträgen zu einem wissenschaftlichen Workshop, der am 14. und 15. September 2017 in Schöningen und Helmstedt stattgefunden hat. Er stand unter dem Thema „Wechselbeziehungen zwischen Mensch und Umwelt – Vergangenheit, Gegenwart und Zukunft im Braunschweiger Land und seinem Umfeld“. Die einzelnen Beiträge diskutieren Forschungsergebnisse und -potentiale aus den Themengebieten Geologie, Archäologie und Mensch und Natur. Es wird eine große Vielfalt von spannenden Themen vorgestellt, zu denen aktuell im Braunschweiger Land und seiner unmittelbaren Umgebung geforscht wird, und aus denen sich weitergehende Perspektiven entwickeln lassen.

Description: conference

Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O}n. The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen‐bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.

Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases. The crystal structure of a Ca–PQQ complex (Ca3PQQ2·13H2O) is reported for the first time outside a protein environment. image

Description: research

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

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

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

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften ), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. GeoTIFF erstellt durch FID GEO, SUB Göttingen.

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 027 10 - E 027 20 / N 051 36 - N 051 30

Description: map

Description: DFG, SUB Göttingen

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

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 030 20 - E 030 30 / N 051 36 - N 051 30

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 028 20 - E 028 30 / N 052 06 - N 052 00

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 029 50 - E 030 0 / N 051 30 - N 051 24

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 028 10 - E 028 20 / N 052 06 - N 052 00

Description: map

Description: DFG, SUB Göttingen

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.

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

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

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

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.

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

Description: Many convergent orogens, such as the eastern European Alps, display an asymmetric doubly vergent wedge geometry. In doubly vergent orogens, deepest exhumation occurs above the retro‐wedge. Deep‐seismic interpretations depict the European plate dipping beneath the Adriatic, suggesting the pro‐wedge location on the north side of the orogen. Our new thermochronometer data across the Eastern Alps confirm distinct shifts in the locus of exhumation associated with orogen‐scale structural reorganizations. Most importantly, we find a general Mid‐Miocene shift in exhumation (in the Tauern Window and the Southern Alps) and focus of modern seismicity across the Southern Alps. Taken together, these observations suggest a subduction polarity reversal at least since the Mid‐Miocene such that the present‐day pro‐wedge is located on the south side of the Alps. We propose a transient tectonic state of a slow‐and‐ongoing slab reversal coeval with motion along the Tauern Ramp, consistent with a present‐day northward migration of drainage divides.

Description: Plain Language Summary: When tectonic plates collide, they bend downwards and form two lithospheric wedges dipping in opposite directions, such as in the Eastern Alps. We present new crustal cooling data along a transect in the Eastern Alps confirming that surface rocks across the central Tauern Window originated from the deepest structural levels along the transect. South of the Tauern Window rocks were exhumed from higher depths compared to those north of it and were exhumed more recently, while seismic activity is also focused across the Southern Alps. These observations suggest a subduction polarity reversal because they are inconsistent with the original southern and northern locations of overriding and subducting plates, respectively, 〉15 million years ago. This interpretation is contrary to lithosphere‐scale tomography that shows no change in subduction polarity. Therefore, we propose a transient tectonic state, that is, a slow‐and‐ongoing subduction polarity reversal that initiated when Tauern Window rocks began their steep ascent to the surface along a deep‐seated fault known as the Tauern Ramp. This study bridges observations in the mantle, crust and on the surface over geologic time.

Description: Key Points: Thermochronologic data in the Eastern Alps is consistent with a transient tectonic state toward complete slab reversal. The pro‐wedge has switched from north to south of the Periadriatic Fault along TRANSALP. Mid‐Miocene motion along the Tauern Ramp is the consequence of slab‐reversal.

Description: Deutsche Forschungsgemeinschaft (DFG) http://dx.doi.org/10.13039/501100001659

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 029 30 - E 029 40 / N 051 00 - N 050 54

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 030 0 - E 030 10 / N 051 36 - N 051 30

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 030 30 - E 030 40 / N 051 36 - N 051 30

Description: map

Description: DFG, SUB Göttingen

Description: Die Ausgabe der Geowissenschaftlichen Mitteilungen vom März 2021 enthält die Themenblöcke: GEOfokus: (See- und Ozeansedimente in der Paläoklimaforschung ), GEOaktiv (Wirtschaft, Beruf, Forschung und Lehre), GEOlobby (Gesellschaften, Verbände, Institutionen), GEOreport (Geowissenschaftliche Öffentlichkeitsarbeit, Tagungsberichte, Ausstellungen, Exkursionen, Publikationen), GEOszene (Personalia, Nachrufe).

Description: DFG, SUB Göttingen

Description: journal

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 030 10 - E 030 20 / N 051 30 - N 051 24

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 029 40 - E 029 50 / N 051 00 - N 050 54

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 029 20 - E 029 30 / N 051 06 - N 051 00

Description: map

Description: DFG, SUB Göttingen

Description: Loess–palaeosol sequences (LPS) represent important records of palaeoenvironmental dynamics throughout the Quaternary. During the Pleistocene's dry and cold phases, the Danube's riverbed was one of the major sources for loess sediments that built up LPS in southern Germany and southeastern Europe. Surprisingly, studies addressing Bavarian LPS along the Danube River often lack actuality. The Attenfeld site was one of them and is often cited as a typical LPS. Nevertheless, the site's previous interpretations are based on a few empirical data and field observations. Considering the site's closeness to the sediment's source area, the Alps, and the region's importance in Middle and Upper Palaeolithic migrational movements, those former renditions needed an evaluation. Therefore, we applied a multi‐proxy approach (including analyses of grain‐size distribution, element composition, and sediment colour attributes) combined with optically stimulated luminescence. Based on our findings, we conclude that the Attenfeld site's former interpretations might be too generalised. We identified units that were not mentioned by previous studies (e.g. Early Glacial dark greyish horizon). Field observations, sediment characteristics, and age estimates indicate sediment deposition of the dated units partly before MIS 4, which contrasts with previous interpretations. The results further demonstrate how sensitive LPS are to environmental settings and dynamics.

Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659

Description: The production of coarse sediment in mountain landscapes depends mainly on the type and activity of geomorphic processes and topographic and natural conditions (e.g. vegetation cover) of these catchments. The supply of sediment from these slopes to mountain streams and its subsequent transport lead to sediment connectivity, which describes the integrated coupled state of these systems. Studies from the Northern Calcareous Alps show that the size of the sediment contributing area (SCA), a subset of the drainage area that effectively delivers sediment to the channel network, can be used as a predictor of sediment delivery to mountain streams. The SCA concept is delineated on a digital elevation model (DEM) using a set of rules related to the steepness and length of slopes directly adjacent to the channel network, the gradient of the latter and the vegetation cover. The present study investigates the applicability of this concept to the Western Alps to identify geomorphologically active areas and to estimate mean annual sediment yield (SY) in mainly debris‐flow‐prone catchments. We use a statistical approach that shows a parameter optimisation and a linear regression of SY on SCA extent. We use a dataset of ~25 years of assessed coarse sediment accumulation in 35 sediment retention basins. In the investigated catchments, sediment transport is governed by several factors, mainly by the extent of vegetation‐free areas with a minimum slope of 23° that is coupled to the channel network with a very low gradient of the latter. With our improved framework, we can show that the SCA approach can be applied to catchments that are widely distributed, in a large spatial scale (hectare area) and very heterogeneous in their properties. In general, the investigated catchments show high connectivity, resulting in significant correlations between long‐term average yield and the size of the SCA.

Description: Based on the delineation of the sediment contributing area (SCA), a subset of the hydrological catchment area where sediments are assumed to reach the channel and are transferred further, we investigated the coefficient of determination of several regression models to identify the geomorphically active areas in torrent catchments. For this analysis, we used long‐term measurements of sediment yield (SY) of 35 sediment retention basins. This approach is a simple set of DEM‐based rules including topographic parameters and landcover information.

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.

Description: The Laacher See volcano (LSV) is located at the western margin of the Neuwied Basin, the central part of the Middle Rhine Basin of Germany. Its paroxysmal Plinian eruption c. 13 ka ago (Laacher See event; LSE) deposited a complex tephra sequence in the Neuwied Basin, whilst the distal ashes became one of the most important chronostratigraphic markers in Central Europe. However, some other impacts on landscape formation have thus far been largely neglected, such as buried gully structures in the proximity of the LSV. In this contribution, we map and discuss the spatial extent of these landforms at the site Lungenkärchen c. 4 km south of the LSV based on geophysical prospection as well as contrasting pedo‐sedimentary characteristics of the gully infill (particle‐size distribution, bulk‐sediment density, thin‐section analysis, saturated hydraulic conductivity) and the surrounding soils and tephra layers. These data are combined with a luminescence‐ and carbon‐14 (14C)‐based age model that relates them to the LSE. It is demonstrated how these gullies seem to have been formed and rapidly infilled by rainfall and surface discharge both during and subsequent to the eruptive phase, with modern analog processes documented for the 1980 Mount St Helens eruption (Washington State, USA). Given the density of the gullies at the site and their deviating pedo‐sedimentary properties compared to the surrounding soils, we propose a significant influence on agricultural production in the proximity of the LSV, which remains to be tested in future studies. Finally, in contrast, gullies of similar lateral and vertical dimensions identified in post‐LSE reworked loess and tephra deposits of the Wingertsbergwand (close to the main study site and proximal to the LSV) have shown to be unrelated to the LSE and can either be attributed to periglacial processes at the Younger Dryas‐Preboreal transition or to linear incision during the early Holocene.

Description: Linear subsurface gullies were identified close to the Laacher See volcano in magnetometer and ground‐penetrating radar prospection. Optically stimulated luminescence data indicate they incised during or shortly after the Laacher See event 13 ka ago. Pedo‐sedimentary characteristics of the gully infill differs from the surrounding regosols and brown earths, possibly influencing regional agricultural land use. image

Description: University of Cologne http://dx.doi.org/10.13039/501100008001

Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659

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.

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

Description: In recent decades, slope instability in high‐mountain regions has often been linked to increase in temperature and the associated permafrost degradation and/or the increase in frequency/intensity of rainstorm events. In this context we analyzed the spatiotemporal evolution and potential controlling mechanisms of small‐ to medium‐sized mass movements in a high‐elevation catchment of the Italian Alps (Sulden/Solda basin). We found that slope‐failure events (mostly in the form of rockfalls) have increased since the 2000s, whereas the occurrence of debris flows has increased only since 2010. The current climate‐warming trend registered in the study area apparently increases the elevation of rockfall‐detachment areas by approximately 300 m, mostly controlled by the combined effects of frost‐cracking and permafrost thawing. In contrast, the occurrence of debris flows does not exhibit such an altitudinal shift, as it is primarily driven by extreme precipitation events exceeding the 75th percentile of the intensity‐duration rainfall distribution. Potential debris‐flow events in this environment may additionally be influenced by the accumulation of unconsolidated debris over time, which is then released during extreme rainfall events. Overall, there is evidence that the upper Sulden/Solda basin (above ca. 2500 m above sea level [a.s.l.]), and especially the areas in the proximity of glaciers, have experienced a significant decrease in slope stability since the 2000s, and that an increase in rockfalls and debris flows during spring and summer can be inferred. Our study thus confirms that “forward‐looking” hazard mapping should be undertaken in these increasingly frequented, high‐elevation areas of the Alps, as environmental change has elevated the overall hazard level in these regions.

Description: Global warming has a far‐reaching impact on high‐mountain regions, where rising temperatures affect permafrost thaw, frost‐cracking mechanisms, and the frequency of convective storms. These changes impact the frequency of rockfalls and debris flows and thus lead to a dynamization of geological hazards over a wide range of elevations. Future management plans for Alpine regions should consider these changes to reduce the associated risks and ensure adequate safety measures. image

Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659

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

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

Description: Since its recognition as an impact structure 60 years ago, no volcanics were anticipated in the circular depression of the 14.8 Ma old Nördlinger Ries. Here, we describe for the first time a volcanic ash‐derived clinoptilolite‐heulandite‐buddingtonite bed within the 330 m thick Miocene lacustrine crater fill. Zircon U‐Pb ages of 14.20 ± 0.08 Ma point to the source of the volcanic ash in the Pannonian Basin, 760 km east of the Ries. The diagenetically derived zeolite‐feldspar bed occurs in laminated claystones of the Ries soda‐lake stage and represents the first unequivocal stratigraphic marker bed in this basin, traceable from marginal surface outcrops to 218 m below surface in the crater center. These relationships demonstrate a deeply bowl‐shaped geometry of crater fill sediments, not explainable by sediment compaction and corresponding stratigraphic backstripping alone. Since most of the claystones formed at shallow water depths, the bowl‐shaped geometry must reflect 134 +23/−49 m of sagging of the crater floor. We attribute the sagging to compaction and closure of the dilatant macro‐porosity of the deeply fractured and brecciated crater floor during basin sedimentation and loading, a process that lasted for more than 0.6 Myr. As a result, the outcrop pattern of the lithostratigraphic crater‐fill units in its present erosional plane forms a concentric pattern. Recognition of this volcanic ash stratigraphic marker in the Ries crater provides insights into the temporal and stratigraphic relationships of crater formation and subsidence that have implications for impact‐hosted lakes on Earth and Mars.

Description: Plain Language Summary: We describe for the first time a volcanic ash layer from the lake sediment fill of the 14.8 million years old asteroid impact crater Nördlinger Ries. Radiometric age and trace element characteristics of this ash layer are identical to that of a volcanic field in Hungary, so that the ash reflects a volcanic eruption 760 km east of the Ries basin. Recognition of this ash layer enables its use as a marker bed. The ash layer can be traced from surface outcrops to 218 m depth in drillings. This indicates that the strata are significantly inclined toward the crater center. Calculations of sediment compaction by further sediment load and burial only partially explain the observed deeply bowl‐shaped geometry. We attribute the additional sagging to the subsidence of the crater floor substrate, formed of rocks highly shattered by the impact event. Both effects cause a concentric pattern of outcropping strata in the partially eroded crater fill. The presence of the ash layer and its use to help disentangle the source and timing of subsidence (due to compaction of lake sediments, and closure of deeper, impact‐induced fractures), has important implications for lakes formed in impact craters on Earth and Mars.

Description: Key Points: A critical question in the evolution of impact‐crater‐hosted lakes is the origin and timing of post‐impact floor subsidence We describe a volcanic ash layer from the Ries impact crater that demonstrates a deeply bowl‐shaped geometry of its lacustrine crater fill This geometry, leading to a concentric outcrop pattern, requires significant crater floor sagging, in addition to sediment compaction

Description: German Research Foundation

Description: Chinese Scholarship Council

Description: Bolyai J. Research Fellowship

Description: During evaporation of natural and synthetic K–Mg–Cl brines, the formation of almost square plate-like crystals of potassium carnallite (potassium chloride magnesium dichloride hexahydrate) was observed. A single-crystal structure analysis revealed a monoclinic cell [a = 9.251 (2), b = 9.516 (2), c = 13.217 (4) Å, β = 90.06 (2)° and space group C2/c]. The structure is isomorphous with other carnallite-type compounds, such as NH4Cl·MgCl2·6H2O. Until now, natural and synthetic carnallite, KCl·MgCl2·6H2O, was only known in its orthorhombic form [a = 16.0780 (3), b = 22.3850 (5), c = 9.5422 (2) Å and space group Pnna].

Description: MgCO3·MgCl2·7H2O is the only known neutral magnesium carbonate containing chloride ions at ambient conditions. According to the literature, only small and twinned crystals of this double salt could be synthesised in a concentrated solution of MgCl2. For the crystal structure solution, single-crystal diffraction was carried out at a synchrotron radiation source. The monoclinic crystal structure (space group Cc) exhibits double chains of MgO octahedra linked by corners, connected by carbonate units and water molecules. The chloride ions are positioned between these double chains parallel to the (100) plane. Dry MgCO3·MgCl2·7H2O decomposes in the air to chlorartinite, Mg2(OH)Cl(CO3)·nH2O (n = 2 or 3). This work includes an extensive characterization of the title compound by powder X-ray diffraction, thermal analysis, SEM and vibrational spectroscopy.

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 028 30 - E 028 40 / N 052 12 - N 052 06

Description: map

Description: DFG, SUB Göttingen

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.

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.

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

Description: Under certain conditions, ocean surface gravity waves (SGW) interact with the seafloor underneath to trigger relatively faint but measurable seismic waves known as ocean microseisms. Cyclonic storms (e.g. hurricanes, typhoons) wandering over the ocean are major (non-stationary) sources of the former, thus opening the possibility of tracking and studying cyclones by means of their corresponding microseims. For this purpose, we identified storm-related microseisms hidden in the ambient seismic wavefield via array processing. Polarization beamforming, a robust and well-known technique is implemented. The analyses hinge on surface waves (Love and Rayleigh) which, in contrast to P-waves, are stronger but only constrain direction of arrival (without source remoteness). We use a few land-based virtual seismic arrays surrounding the North Atlantic to investigate the signatures of major hurricanes in the microseismic band (0.05-0.16 Hz), in a joint attempt to continuously triangulate their tracks. Our findings show that storm microseisms are intermittently excited with modulated amplitude at localized oceanic regions, particularly over the shallow continental shelves and slopes, having maximum amplitudes virtually independent of storm category. In most cases no detection was possible over deep oceanic regions, nor at distant arrays. Additionally, the rear quadrants and trailing swells of the cyclone provide the optimum SGW spectrum for the generation of microseisms, often shifted more than 500 km off the "eye". As a result of the aforementioned and added to the strong attenuation of storm microseisms, the inversion of tracks or physical properties of storms using a few far-field arrays is discontinuous in most cases, being reliable only if benchmark atmospheric and/or oceanic data is available for comparison. Even if challenging due to the complexity of the coupled phenomena responsible for microseisms, the inversion of site properties, such as bathymetric parameters (e.g. depth, seabed geomorphology), near- bottom geology or SGW spectrum might be possible if storms are treated as natural sources in time-lapse ambient noise investigations. This will likely require near-field (land and underwater) observations using optimal arrays or dense, widespread sensor networks. Improved detection and understanding of ocean microseisms carries a great potential to contribute to mechanically coupled atmosphere-ocean-earth models.

Description: Universität Hamburg

Description: poster

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

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 029 50 - E 030 0 / N 051 00 - N 050 54

Description: map

Description: DFG, SUB Göttingen

Description: Geologische Karte 1: 25 000 mit Erläuterungen. Digitalisat des FID GEO (Fachinformationsdienst Geowissenschaften der festen Erde), erstellt durch das GDZ (Göttinger Digitalisierungszentrum), Karte aus dem Bestand der SUB Göttingen. Koordinaten Vorlage: Nullmeridian Ferro E 030 10 - E 030 20 / N 051 36 - N 051 30

Description: map

Description: DFG, SUB Göttingen

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

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.

Description: We revise the conceptual model of calcite varves and present, for the first time, a dual lake monitoring study in two alkaline lakes providing new insights into the seasonal sedimentation processes forming these varves. The study lakes, Tiefer See in NE Germany and Czechowskie in N Poland, have distinct morphology and bathymetry, and therefore, they are ideal to decipher local effects on seasonal deposition. The monitoring setup in both lakes is largely identical and includes instrumental observation of (i) meteorological parameters, (ii) chemical profiling of the lake water column including water sampling, and (iii) sediment trapping at both bi‐weekly and monthly intervals. We then compare our monitoring data with varve micro‐facies in the sediment record. One main finding is that calcite varves form complex laminae triplets rather than simple couplets as commonly thought. Sedimentation of varve sub‐layers in both lakes is largely dependent on the lake mixing dynamics and results from the same seasonality, commencing with diatom blooms in spring turning into a pulse of calcite precipitation in summer and terminating with a re‐suspension layer in autumn and winter, composed of calcite patches, plant fragments and benthic diatoms. Despite the common seasonal cycle, the share of each of these depositional phases in the total annual sediment yield is different between the lakes. In Lake Tiefer See calcite sedimentation has the highest yields, whereas in Lake Czechowskie, the so far underestimated re‐suspension sub‐layer dominates the sediment accumulation. Even in undisturbed varved sediments, re‐suspended material becomes integrated in the sediment fabric and makes up an important share of calcite varves. Thus, while the biogeochemical lake cycle defines the varves’ autochthonous components and micro‐facies, the physical setting plays an important role in determining the varve sub‐layers’ proportion.

Description: Leibniz‐Gemeinschaft http://dx.doi.org/10.13039/501100001664

Description: Narodowe Centrum Nauki http://dx.doi.org/10.13039/501100004281

Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659

Description: ICLEA

Description: Relativistic electron diffraction depends on linear and quadratic terms in the electric potential, the latter being neglected in the frequently used relativistically corrected Schrödinger equation. The quadratic electric potential term modifies atomic scattering amplitudes in particular for large-angle scattering and backscattering. The respective correction increases with increasing scattering angle, increasing atomic number and increasing kinetic energy. Conventional tabulations for electron scattering and its large-angle extrapolations can be amended in closed form by a universal correction based on the screened Coulomb potential squared.

Description: It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill–Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments. The data processing procedures and a joint structural refinement of the high-pressure synchrotron and neutron single-crystal data are presented and discussed for the first time.

Description: White-beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. The voids are visible because of a dynamical diffraction contrast. It is shown that voids occur only in dislocation-free parts of the crystal and do not show up in regions with homogeneous and moderate dislocation density. It is further suggested that the voids originate from clustering of vacancies during the growth process. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.

Description: High-quality single-crystal X-ray diffraction measurements are a prerequisite for obtaining precise and reliable structure data and electron densities. The single crystal should therefore fulfill several conditions, of which a regular defined shape is of particularly high importance for compounds consisting of heavy elements with high X-ray absorption coefficients. The absorption of X-rays passing through a 50 µm-thick LiNbO3 crystal can reduce the transmission of Mo Kα radiation by several tens of percent, which makes an absorption correction of the reflection intensities necessary. In order to reduce ambiguities concerning the shape of a crystal, used for the necessary absorption correction, a method for preparation of regularly shaped single crystals out of large samples is presented and evaluated. This method utilizes a focused ion beam to cut crystals with defined size and shape reproducibly and carefully without splintering. For evaluation, a single-crystal X-ray diffraction study using a laboratory diffractometer is presented, comparing differently prepared LiNbO3 crystals originating from the same macroscopic crystal plate. Results of the data reduction, structure refinement and electron density reconstruction indicate qualitatively similar values for all prepared crystals. Thus, the different preparation techniques have a smaller impact than expected. However, the atomic coordinates, electron densities and atomic charges are supposed to be more reliable since the focused-ion-beam-prepared crystal exhibits the smallest extinction influences. This preparation technique is especially recommended for susceptible samples, for cases where a minimal invasive preparation procedure is needed, and for the preparation of crystals from specific areas, complex material architectures and materials that cannot be prepared with common methods (breaking or grinding).

Description: Entangled embedded periodic nets and crystal frameworks are defined, along with their dimension type, homogeneity type, adjacency depth and periodic isotopy type. Periodic isotopy classifications are obtained for various families of embedded nets with small quotient graphs. The 25 periodic isotopy classes of depth-1 embedded nets with a single-vertex quotient graph are enumerated. Additionally, a classification is given of embeddings of n-fold copies of pcu with all connected components in a parallel orientation and n vertices in a repeat unit, as well as demonstrations of their maximal symmetry periodic isotopes. The methodology of linear graph knots on the flat 3-torus [0,1)3 is introduced. These graph knots, with linear edges, are spatial embeddings of the labelled quotient graphs of an embedded net which are associated with its periodicity bases.

Description: Crystallographic textures, as they develop for example during cold forming, can have a significant influence on the mechanical properties of metals, such as plastic anisotropy. Textures are typically characterized by a non-uniform distribution of crystallographic orientations that can be measured by diffraction experiments like electron backscatter diffraction (EBSD). Such experimental data usually contain a large number of data points, which must be significantly reduced to be used for numerical modeling. However, the challenge in such data reduction is to preserve the important characteristics of the experimental data, while reducing the volume and preserving the computational efficiency of the numerical model. For example, in micromechanical modeling, representative volume elements (RVEs) of the real microstructure are generated and the mechanical properties of these RVEs are studied by the crystal plasticity finite element method. In this work, a new method is developed for extracting a reduced set of orientations from EBSD data containing a large number of orientations. This approach is based on the established integer approximation method and it minimizes its shortcomings. Furthermore, the L1 norm is applied as an error function; this is commonly used in texture analysis for quantitative assessment of the degree of approximation and can be used to control the convergence behavior. The method is tested on four experimental data sets to demonstrate its capabilities. This new method for the purposeful reduction of a set of orientations into equally weighted orientations is not only suitable for numerical simulation but also shows improvement in results in comparison with other available methods.

Description: The crystal structure of the mineral malayaite has been studied by single-crystal X-ray diffraction at a temperature of 20 K and by calculation of its phonon dispersion using density functional perturbation theory. The X-ray diffraction data show first-order satellite diffraction maxima at positions q = 0.2606 (8)b*, that are absent at room temperature. The computed phonon dispersion indicates unstable modes associated with dynamic displacements of the Ca atoms. The largest-frequency modulus of these phonon instabilities is located close to a wavevector of q = 0.3b*. These results indicate that the malayaite crystal structure is incommensurately modulated by static displacement of the Ca atoms at low temperatures, caused by the softening of an optic phonon with Bg symmetry.

Description: The generalized Darwin–Hamilton equations [Wuttke (2014). Acta Cryst. A70, 429–440] describe multiple Bragg reflection from a thick, ideally imperfect crystal. These equations are simplified by making full use of energy conservation, and it is demonstrated that the conventional two-ray Darwin–Hamilton equations are obtained as a first-order approximation. Then an efficient numeric solution method is presented, based on a transfer matrix for discretized directional distribution functions and on spectral collocation in the depth coordinate. Example solutions illustrate the orientational spread of multiply reflected rays and the distortion of rocking curves, especially if the detector only covers a finite solid angle.

Description: During investigations of the formation of hydrated magnesium carbonates, a sample of the previously unknown magnesium carbonate hexahydrate (MgCO3·6H2O) was synthesized in an aqueous solution at 273.15 K. The crystal structure consists of edge-linked isolated pairs of Mg(CO3)(H2O)4 octahedra and noncoordinating water molecules, and exhibits similarities to NiCO3·5.5H2O (hellyerite). The recorded X-ray diffraction pattern and the Raman spectra confirmed the formation of a new phase and its transformation to magnesium carbonate trihydrate (MgCO3·3H2O) at room temperature.

Description: The formation of the supercontinent Pangaea during the Permo–Triassic gave rise to an extreme monsoonal climate (often termed ‘mega-monsoon’) that has been documented by numerous palaeo-records. However, considerable debate exists about the role of orbital forcing in causing humid intervals in an otherwise arid climate. To shed new light on the forcing of monsoonal variability in subtropical Pangaea, this study focuses on sediment facies and colour variability of playa and alluvial fan deposits in an outcrop from the late Carnian (ca 225 Ma) in the southern Germanic Basin, south-western Germany. The sediments were deposited against a background of increasingly arid conditions following the humid Carnian Pluvial Event (ca 234 to 232 Ma). The ca 2·4 Myr long sedimentary succession studied shows a tripartite long-term evolution, starting with a distal mud-flat facies deposited under arid conditions. This phase was followed by a highly variable playa-lake environment that documents more humid conditions and finally a regression of the playa-lake due to a return of arid conditions. The red–green (a*) and lightness (L*) records show that this long-term variability was overprinted by alternating wet/dry cycles driven by orbital precession and ca 405 kyr eccentricity, without significant influence of obliquity. The absence of obliquity in this record indicates that high-latitude forcing played only a minor role in the southern Germanic Basin during the late Carnian. This is different from the subsequent Norian when high-latitude signals became more pronounced, potentially related to the northward drift of the Germanic Basin. The recurring pattern of pluvial events during the late Triassic demonstrates that orbital forcing, in particular eccentricity, stimulated the occurrence and intensity of wet phases. It also highlights the possibility that the Carnian Pluvial Event, although most likely triggered by enhanced volcanic activity, may also have been modified by an orbital stimulus.

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

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.

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

Description: In the Middle Danube Basin, Quaternary deposits are widely distributed in the Vojvodina region where they cover about 95% of the area. Major research during the last two decades has been focused on loess deposits in the Vojvodina region. During this period, loess in the Vojvodina region has become one of the most important Pleistocene European continental climatic and environmental records. Here we present the dating results of 15 samples taken from the Nosak loess-palaeosol sequence in northeastern Serbia in order to establish a chronology over the last three glacial–interglacial cycles. We use the pIRIR290 signal of the 4–11 μm polymineral grains. The calculated ages are within the error limits partially consistent with the proposed multi-millennial chronostratigraphy for Serbian loess. The average mass accumulation rate for the last three glacial–interglacial cycles is 265 g m−2 a−1, which is in agreement with the values of most sites in the Carpathian Basin. Our results indicate a highly variable deposition rate of loess, especially during the MIS 3 and MIS 6 stages, which is contrary to most studies conducted in Serbia where linear sedimentation rates were assumed.

Description: In recent years, X-ray speckle-tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to their simple experimental setup, high angular sensitivity and compatibility with low-coherence sources, these methods have been actively developed for use with synchrotron and laboratory light sources. Not only do speckle-tracking techniques give the potential for high-resolution imaging, but they also provide rapid and robust characterization of aberrations of X-ray optical elements, focal spot profiles, and sample position and transmission properties. In order to realize these capabilities, software implementations are required that are equally rapid and robust. To address this need, a software suite has been developed for the ptychographic X-ray speckle-tracking technique, an X-ray speckle-based method suitable for highly divergent wavefields. The software suite is written in Python 3, with an OpenCL back end for GPU and multi-CPU core processing. It is accessible as a Python module, through the command line or through a graphical user interface, and is available as source code under Version 3 or later of the GNU General Public License.

Description: Die Untersuchungen zur Hydrogeologie des Buntsandsteins im östlichen Rhön-Vorland erstrecken sich auf das 49 km große Niederschlagsgebiet der Sulz bis zum Pegel Stockheim. Es stellt ein Repräsentativ-Gebiet für den Buntsandstein des nordbayerischen Schichtstufenlandes (Unterfranken) dar. Im geologischen Teil der Arbeit werden im Wesentlichen die Ergebnisse der Buntsandstein-Kartierung von MOGHIMI (1976) referiert und mit Arbeiten aus benachbarten Buntsandstein-Gebieten Unterfrankens und Südthüringens verglichen. Das Untersuchungsgebiet wird von fast söhlig lagernden Sedimenten des Mittleren und Oberen-Buntsandsteins aufgebaut, die jeweils eine Mächtigkeit von ca. 210 m bzw. 70 - 115 m erreichen. MOGHIMI ist es gelungen, den Mittleren Buntsandstein entsprechend der neueren Stra tigraphie in Volpriehausen-, Detfurth-, Hardegsen- und Sollling-Folge zu gliedern. Sie sind in der Fazies sensu LEPPER (1970) ausgebildet. Die grobkörnigen Basissandsteine der Detfurth- und Hardegsen-Folge ebenso wie die Solling- Folge lassen die für eine Grundwasserführung günstigste Durchklüftung erwarten, während die tonig-schluffigen Sandsteine der Wechselfolgen eine geringere Gebirgsdurchlässigkeit aufweisen. Die Wässer der Sandsteine des Mittleren Buntsandsteins sind als sehr weich bis weich zu bezeichnen, im Willmarser Becken können sie weich bis mittelhart werden (Härte 〉2 mval/l). Die Wässer der karbonatreicheren Ton- und Schluffsteine des Oberen Buntsandsteins (Röt) sind ziemlich hart (Härte 〉 5 mval/l) und besitzen dementsprechend eine zwei- bis dreifach höhere Gesamtmineralisation (425 mg/1 bzw. 11 mval/l) als die Sandstein-Wasser. Es können zwei Haupt-Grundwassertypen im Sinne LANGGUTHs unterschieden werden: - erdalkalische Wässer mit erhöhtem Alkali- und überwiegendem Sulfat-Anteil = unbeeinflußte Sandsteinwässer, und - normal erdalkalische, überwiegend hydrogenkarbonatisehe Wässer = Röt-Wässer und die meisten Wässer aus dem Willmarser Becken. Für das gesamte Einzugsgebiet der Sulz bis zum Pegel Stockheim wird für den Zeitraum 1973 - 1975 eine Wasserbilanz auf der Basis der erweiterten Wasserhaushaltsgleichung aufgestel1t. Der mittlere jährliche Gebietsniederschlag beträgt rund 600 mm; in die Bilanz geht ein um 9 % erhöhtes Niederschlagsdargebot Ng von ca. 650 mm ein, um messtechnisch bedingte Verluste auszugleichen. Im Durchschnitt verdunsten ca. 73 % des Niederschlagsdargebotes Ng. Die potentielle Evapotranspiration ET pot wird für die Klimahauptstation Ostheim v.d. Rhön nach HAUDE bestimmt, auf die mittlere Höhe des Sulz-Niederschlagsgebietes bezogen und anschließend unter Berücksichtigung des Bodenwasserhaushaltes nach PFAU auf aktuelle Verdunstungswerte ETakt korrigiert. Ca. 30 % von Ng gelangen 1973/75 zum Abfluß; der Gesamtabfluß kann nach dem Verfahren von NATERMANN in einen Oberflächenabfluß Aq und einen Grundwasserabfluß Au getrennt werden. Mit Hilfe der Leer 1 auffunktion nach MAILLET wird der Bodenabfluß (Interflow) als Oberflächenabfluß erfaßt. 5 Tage nach einem Starkregen im August 1972 macht der Bodenabfluß 24 % und der Grundwasserabfluß 76 % des Gesamtabflusses am Pegel Stockheim innerhalb eines Zeitraumes von 42 Tagen aus. Der Grundwasserabfluß beträgt im dreijährigen Mittel 90 mm (2,85 1/sec-km^2) und ist damit fast zur Hälfte am Gesamtabfluß beteiligt. Als mittlere jährliche Grundwasserneubi1dungsrate Gw wird ein Wert von 87 mm (2,76 1/sec-km^2) errechnet, der ca. 13 % des mittleren jährlichen Gebietsniederschlags Ng entspricht. Die Winterhalbjahre 1973 und 1974 sind zu trocken und der Oberflächenabfluß im Winter 1975 sehr hoch gewesen, so daß die mittlere Gy-Rate von 87 mm einen Minimalwert darstellt. Durch die Erhöhung des Niederschlages um 9 % erhält man nach der erweiterten Wasserhaushaltsgleichung eine durchschnittlich 60 % größere Grundwasserneubi1dungsrate Gw. Diese höhere Grundwasserneubildung wird durch eine Berechnung nach der MAILLET-Leerlauffunktion, die unabhängig von Klimadaten ist, bestätigt. Im Mittel findet 1973/75 ein Aufbrauch im Bodenspeicher (SQ) und im Grundwasserbereich (SuW) statt, der insgesamt 3 % von Ng ausmacht. Damit ergibt sich die mittlere Wasserbilanz für das Einzugsgebiet der Sulz wie folgt: Ng = Ao + Au +ETakt +- So +- SuW 100% = 16% + 14% + 73% - 2% - 1% 651mm= 103mm+90mm + 474mm -13mm -3mm Für das Bilanzjahr 1973 wurde das Niederschlagsgebiet der Sulz in 12 Teileinzugsgebiete aufgeteilt, deren Wasserhaushalt jeweils getrennt untersucht wurde. Die Grundwasserneubildungsrate Gw variiert 1973 in den Teileinzugsgebieten zwischen 40 und 112 mm. Das Niederschlagsdargebot und der Oberflächenabfluß beeinflussen die Grundwasserneubildung im Buntsandstein am meisten. Ein Teil des neugebildeten Grundwassers gelangt aus den höher gelegenen Teileinzugsgebieten Über das zusammenhängende Kluftsystem des Buntsandsteins in die hydraulisch tiefer gelegenen Talzonen der Sulz und führt dort zu einem erhöhten Grundwasserabfluß, der rund die Hälfte des gesamten Grundwasserabf1usses am Pegel Stockheim ausmacht. In diesen Talzonen ist der höchste Erschließungserfolg durch Brunnen zu erwarten. Als langfristig kontinuier1ich verfügbar wird der mittlere sommerliche Grundwasserabfluß 34 mm angenommen, was einer Grundwassermenge von ca. 50 1/sec = 4300 m /d entspricht. Durch hydrologisc he Pumpversuche ließen sich die Aquifer-Kennziffern Transmissivitat und Speicherkoeffizient bestimmen. Die zeitliche Absenkung und Wiederauffüllung werden nach instationären Methoden ausgewertet. Die Anwendbarkeit dieser Verfahren bei Kluftaquifers wird diskutiert. Die Transmissivitäts-Werte reichen von 1-10^-5 bis 9*10^-4 m^2 /sec, leistungsfähige Brunnen sind nur bei einer Transmissivität von 〉1*10^-4 m^2/sec zu erwarten. Der Speicherkoeffizient liegt zwischen 0,2 und 2,1 % (Mittel: 1,3 %) ; er charakterisiert die Größe des Kluftvolumens, da das Grundwasser im Buntsandstein hauptsächlich auf Klüften zirkuliert. Das geringe Speichervolumen des Buntsandsteins ist der Grund dafür, daß durchschnittlich ca. 90 % der mittleren jährlichen Grundwasserneubildungsrate im selben Jahr wieder als Grundwasser in den Vorfluter Übertreten.

Description: thesis

Description: DFG, SUB Göttingen

Description: Der Autor untersuchte im Freiland die Zeiten zu denen Ausschlüpfen, Begattung und Eiablage des Springwurmwicklers stattfindet. Zudem wurden Temperatur und relative Luftfeuchte gemessen und mit den Beobachtungen zum Schaderreger in Verbindung gesetzt. KATASTER-BESCHREIBUNG: KATASTER-DETAIL:

Description: Untersuchungen zum Einfluss der Taubenetzung auf die Stärke des Sporenaustritt von Ascochyta pinodella KATASTER-BESCHREIBUNG: Korrelation zwischen Dauer der Taubenetzung und Stärke des Sporenaustritts KATASTER-DETAIL: Delta t(Taubenetzung) +, dann Stärke des Sporenaustritts +; Korrelationskoeffizient: +0.79

Description: Bericht über die Untersuchungen der mikroklimatischen Temperatur- und Feuchtigkeitsbedingungen in Ackerbohnenbeständen sowie über die Beobachtungen des biogenen Vorganges KATASTER-BESCHREIBUNG: Zusammenhang zwischen der Witterung (Temperatur und Luftfeuchte) und der Stärke des Sporenaustritts KATASTER-DETAIL: Delta T und Delta Relf: 8°C 〈 T 〈 22°c und t (Relf 〉 90%) 〉 8h, dann Sporenaustritt ++; t (Benetzung mit tropfbar flüssigem Wasser) +, dann Sporenaustritt +

Description: A large number of papers have been devoted to the problem of integration of equations of two-dimensional steady nonvertical adiabatic motion of a gas. Most of these papers are based on the application of the hodograph method of S. A. Chaplygin in which the plane of the hodograph of the velocity is taken as the region of variation of the independent variables in the equations of motion; the equations become linear in this plane. The exact integration of these equations is, however, obtained in the form of infinite series containing hypergeometric functions. The obtaining of such solutions and their investigation involves extensive computations. As a result, methods have been developed for the approximate integration of the equations of motion first transformed to a linear form. S. A. Chaplygin first pointed out such an approximate method applicable to flows in which the Mach number does not exceed 0.4.

Description: A study is made herein of the irrotational adiabatic motion of a gas in the transition from subsonic to supersonic velocities. A shape of the de Laval nozzle is given, which transforms a homogeneous plane-parallel flow at large subsonic velocity into a supersonic flow without any shockwaves beyond the transition line from the subsonic to the supersonic regions of flow. The method of solution is based on integration near the transition line of the gas equations of motion in the form investigated by S. A. Christianovich.

Description: By means of characteristics theory, formulas for the numerical treatment of stationary compressible supersonic flows for the two-dimensional and rotationally symmetrical cases have been obtained from their differential equations.

Description: A heat-transfer investigation was conducted with air flowing through an electrically heated silicon carbide tube with a rounded entrance, an inside diameter of 3/4 inch, and effective heat-transfer length of 12 inches over a range of Reynolds numbers up to 300,000 and a range of average inside-tube-wall temperatures up to 2500 R. The highest corresponding local outside-tube-wall temperature was 3010 R.

Description: The calculation of the phenomena within the boundary layer of bodies immersed in a flow underwent a decisive development on the basis of L. Prandtl's trains of thought, stated more than forth years ago, and by numerous later treatises again and again touching upon them. The requirements of the steadily improving aerodynamics of airplanes have greatly increased with the passing of time and recently research became particularly interested in such phenomena in the boundary layer as are caused by small external disturbances. Experimental results suggest that, for instance, slight fluctuations in the free stream velocities as they occur in wind tunnels or slight wavelike deviations of outer wing contours from the prescribed smooth course as they originate due to construction inaccuracies may exert strong effects on the extent of the laminar boundary layer on the body and thus on the drag. The development of turbulence in the last part of the laminar portion of the boundary layer is, therefore, the main problem, the solution of which explains the behavior of the transition point of the boundary layer. A number of reports in literature deal with this problem,for instance, those of Tollmien, Schlichting, Dryden, and Pretsch. The following discussion of the behavior of the laminar boundary layer for periodically oscillating pressure variation also purports to make a contribution to that subject.

Description: This paper includes the following topics: 1) Characteristic differential equations; 2) Treatment of practical examples; 3) First example: Diffuser; and 4) Second Example: Nozzle.

Description: The recent experiments by Jakob and Erk, on the resistance of flowing water in smooth pipes, which are in good agreement with earlier measurements by Stenton and Pannell, have caused me to change my opinion that the empirical Blasius law (resistance proportional to the 7/4 power of the mean velocity) was applicable up to arbitrarily high Reynolds numbers. According to the new tests the exponent approaches 2 with increasing Reynolds number, where it remains an open question whether or not a specific finite limiting value of the resistance factor lambda is obtained at R = infinity. With the collapse of Blasius' law the requirements which produced the relation that the velocity in the proximity of the wall varied in proportion to the 7th root of the wall distance must also become void. However, it is found that the fundamental assumption that led to this relationship can be generalized so as to furnish a velocity distribution for any empirical resistance law. These fundamental assumptions can be so expressed that for the law of velocity distribution in proximity of the wall as well as for that of friction at the wall, a form can be found in which the pipe diameter no longer occurs, or in other words, that the processes in proximity of a wall are not dependent upon the distance of the opposite wall.

Description: The flow about a conical body of an ideal compressible fluid is considered. Assume that the velocity of the oncoming flow at infinity W is directed along the z-axis. The system of Cartesian coordinates x, y, z with origin at the vertex of the cone O is shown. From the considerations,of the dimensional theory, it may be found that along any ray issuing from O the components of the velocity u, v, W+w along the coordinate axes will maintain a constant value. It is further assumed that the conical body has such shape and disposition relative to the flow that u, v, and w are small in comparison with W.

Description: For a certain Mach number of the oncoming flow, the local velocity first reaches the value of the local velocity of sound (M = 1) at some point on the surface of the body located within the flow. This Mach number is designated the critical Mach number M(sub cr). By increasing the flow velocity, a supersonic local region is formed bounded by the body contour and the line of transition from subsonic to supersonic velocity. As is shown by observations with the Toepler apparatus, at a certain flow Mach number M 〉 M(sub cr) a shock wave is formed near the body that closes the local supersonic region from behind. The formation of the shock wave is associated with the appearance of an additional resistance defined as the wave drag. In this paper, certain features are described of the flow in the local supersonic region, which is bounded by the contour of the body and the transition line, and conditions are sought for which the potential flow with the local supersonic region becomes impossible and a shock wave occurs. In the first part of the paper, the general properties of the potential flow in the local supersonic region, bounded by the contour of the profile and the transition line, are established. It is found that at the transition line, if it is not a line of discontinuity, the law of monotonic variation of the angle of inclination of the velocity vector holds (monotonic law). An approximation is given for the change in velocity at the contour of the body. The flow about a contour having a straight part is studied. In the second part of the paper, an approximation is given of the magnitudes of the accelerations at the interior points of the supersonic region. With the aid of these approximations, it is shown that for profiles convex to the flow the breakdown of the potential flow,associated with an increase of the Mach number of the oncoming flow, cannot be due to the formation of an envelope of the characteristics within the supersonic region. On the basis of the monotonic law, the transitional Mach number M is found, beyond which the potential flow with local supersonic region becomes impossible.

Description: In the present paper, the motion of a gas in a plane-parallel Laval nozzle in the neighborhood of the transition from subsonic to supersonic velocities is studied. In a recently published paper, F. I. Frankl, applying the holograph method of Chaplygin, undertook a detailed investigation of the character of the flow near the line of transition from subsonic to supersonic velocities. From the results of Tricomi's investigation on the theory of differential equations of the mixed elliptic-hyperbolic type, Frankl introduced as one of the independent variables in place of the modulus of the velocity, a certain specially chosen function of this modulus. He thereby succeeded in explaining the character of the flow at the point of intersection of the transition line and the axis of symmetry (center of the nozzle) and in studying the behavior of the stream function in the neighborhood of this point by separating out the principal term having, together with its derivatives, the maximum value as compared with the corresponding corrections. This principal term is represented in Frankl's paper in the form of a linear combination of two hypergeometric functions. In order to find this linear combination, it is necessary to solve a number of boundary problems, which results in a complex analysis. In the investigation of the flow with which this paper is concerned, a second method is applied. This method is based on the transformation of the equations of motion to a form that may be called canonical for the system of differential equations of the mixed elliptic-hyperbolic type to which the system of equations of the motion of an ideal compressible fluid refers. By studying the behavior of the integrals of this system in the neighborhood of the parabolic line, the principal term of the solution is easily separated out in the form of a polynomial of the third degree. As a result, the computation of the transitional part of the nozzle is considerably simplified.

Description: The authors regret that due to the lack of time the investigations could not be carried out to a more finished form. Especially in the first part it was intended to include a few further applications and to use them in the general considerations of this part. In spite of the fact that the intentions of the authors could not be realized, the authors felt that it would serve the aims of the competition to present part I in its present fragmentary form. The topics include: 1) A Few General Remarks Covering the Prandtl-Busemann Method; and 2) Effect of Compressibility in Axially Symmetrical Flow around an Ellipsoid.

Description: In the present paper which deals with the heat transfer between the gas and the wall for large temperature drops and large velocities use is made of the method of Dorodnitsyn of the introduction of a new independent variable, with this difference, however, that the relation between the temperature field (that is, density) and the velocity field in the general case considered is not assumed given but is determined from the solution of the problem. The effect of the compressibility arising from the heat transfer is thus taken into account (at the same time as the effect of the compressibility at the large velocities). A method is given for determining the coefficients of heat transfer and the friction coefficients required in many technical problems for a curved wall in a gas flow at large Mach numbers and temperature drops. The method proposed is applicable both for Prandtl number P = 1 and for P not equal to 1.

Description: There has been under development for the high-speed wind tunnel of the LFA an optical measuring arrangement for the qualitative and quantitative investigation of flow. By the use of interference measurements, the determination of density at the surface of the bodies being tested in the air stream and in the vicinity of these bodies can be undertaken. The results obtained so far in the simple preliminary investigations show that it is possible, even at a low Reynolds number, to obtain the density field in the neighborhood of a test body by optical means. Simple analytical expressions give the relation between density, pressure, velocity, and temperature. In addition to this, the interference measurement furnishes valuable data on the state of the boundary layer, that is, the sort of boundary layer (whether laminar or turbulent), as well as the temperature and velocity distribution.

Description: The flow laws of the actual flows at high Reynolds numbers differ considerably from those of the laminar flows treated in the preceding part. These actual flows show a special characteristic, denoted as turbulence. The character of a turbulent flow is most easily understood the case of the pipe flow. Consider the flow through a straight pipe of circular cross section and with a smooth wall. For laminar flow each fluid particle moves with uniform velocity along a rectilinear path. Because of viscosity, the velocity of the particles near the wall is smaller than that of the particles at the center. i% order to maintain the motion, a pressure decrease is required which, for laminar flow, is proportional to the first power of the mean flow velocity. Actually, however, one ob~erves that, for larger Reynolds numbers, the pressure drop increases almost with the square of the velocity and is very much larger then that given by the Hagen Poiseuille law. One may conclude that the actual flow is very different from that of the Poiseuille flow.

Description: Contents include the following: Characteristic differential equations - initial and boundary conditions. Integration of the second characteristic differential equations. Direct application of Meyer's characteristic hodograph table for construction of two-dimensional potential flows. Prandtl-Busemann method. Development of the pressure variation for small deflection angles. Numerical table: relation between deflection, pressure, velocity, mach number and mach angle for isentropic changes of state according to Prandtl-Meyer for air (k = 1.405). References.

Description: A heat-transfer investigation was conducted with air flowing through an electrically heated silicon carbide tube with a rounded entrance, an inside diameter of 3/4 inch, and an effective heat-transfer length of 12 inches over a range of Reynolds numbers up to 300,000 and a range of average inside-tube-wall temperature up to 2500 R. The highest corresponding local outside-tube-wall temperature was 3010 R. Correlation of the heat-transfer data using the conventional Nueselt relation wherein physical properties of the fluid were evaluated at average bulk temperature resulted in a separation of data with tube-wall-temperature level. A satisfactory correlation of the heat-transfer data was obtained, however, by the use of modified correlation parameters wherein the mass velocity G (or product of average air density and velocity evaluated at bulk temperature P(sub b)V(sub b)) in the Reynolds number was replaced by the product of average air velocity evaluated at the bulk temperature and density evaluated at either the average inside-tube-wall temperature or the average film temperature; in addition, all the physical properties of air were correspondingly evaluated at either the average inside-tube-wall temperature or the average film temperature.

Description: In the lecture series starting today author want to give a survey of a field of aerodynamics which has for a number of years been attracting an ever growing interest. The subject is the theory of flows with friction, and, within that field, particularly the theory of friction layers, or boundary layers. A great many considerations of aerodynamics are based on the ideal fluid, that is the frictionless incompressibility and fluid. By neglect of compressibility and friction the extensive mathematical theory of the ideal fluid, (potential theory) has been made possible. Actual liquids and gases satisfy the condition of incomressibility rather well if the velocities are not extremely high or, more accurately, if they are small in comparison with sonic velocity. For air, for instance, the change in volume due to compressibility amounts to about 1 percent for a velocity of 60 meters per second. The hypothesis of absence of friction is not satisfied by any actual fluid; however, it is true that most technically important fluids, for instance air and water, have a very small friction coefficient and therefore behave in many cases almost like the ideal frictionless fluid. Many flow phenomena, in particular most cases of lift, can be treated satisfactorily, - that is, the calculations are in good agreement with the test results, -under the assumption of frictionless fluid. However, the calculations with frictionless flow show a very serious deficiency; namely, the fact, known as d'Alembert's paradox, that in frictionless flow each body has zero drag whereas in actual flow each body experiences a drag of greater or smaller magnitude. For a long time the theory has been unable to bridge this gap between the theory of frictionless flow and the experimental findings about actual flow. The cause of this fundamental discrepancy is the viscosity which is neglected in the theory of ideal fluid; however, in spite of its extraordinary smallness it is decisive for the course of the flow phenomena.