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  • Copernicus
  • International Union of Crystallography (IUCr)
  • 2020-2022  (5,827)
  • 2000-2004  (7,702)
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  • 1
    Publication Date: 2020-09-07
    Description: This study presents and discusses horizontal and vertical geodetic velocities for a low strain rate region of the south Alpine thrust front in northeastern Italy obtained by integrating GPS, interferometric synthetic aperture radar (InSAR) and leveling data. The area is characterized by the presence of subparallel, south-verging thrusts whose seismogenic potential is still poorly known. Horizontal GPS velocities show that this sector of the eastern Southern Alps is undergoing ∼1 mm a−1 of NW–SE shortening associated with the Adria–Eurasia plate convergence, but the horizontal GPS velocity gradient across the mountain front provides limited constraints on the geometry and slip rate of the several subparallel thrusts. In terms of vertical velocities, the three geodetic methods provide consistent results showing a positive velocity gradient, of ∼ 1.5 mm a−1, across the mountain front, which can hardly be explained solely by isostatic processes. We developed an interseismic dislocation model whose geometry is constrained by available subsurface geological reconstructions and instrumental seismicity. While a fraction of the measured uplift can be attributed to glacial and erosional isostatic processes, our results suggest that interseismic strain accumulation at the Montello and the Bassano–Valdobbiadene thrusts it significantly contributing to the measured uplift. The seismogenic potential of the Montello thrust turns out to be smaller than that of the Bassano–Valdobbiadene fault, whose estimated parameters (locking depth equals 9.1 km and slip rate equals 2.1 mm a−1) indicate a structure capable of potentially generating a Mw〉6.5 earthquake. These results demonstrate the importance of precise vertical ground velocity data for modeling interseismic strain accumulation in slowly deforming regions where seismological and geomorphological evidence of active tectonics is often scarce or not conclusive.
    Description: Published
    Description: 1681–1698
    Description: 2T. Deformazione crostale attiva
    Description: JCR Journal
    Keywords: Southern Alps ; Vertical Velocities ; GPS and InSAR integration ; Interseismic Deformation ; Dislocation Model ; Seismic Potential ; 04.03. Geodesy ; 04.07. Tectonophysics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 2
    Publication Date: 2021-06-07
    Description: The diagnosis of the conservation state of monumental structures from constraints to the spatial distribution of their physical properties on shallow and inner materials represents one of the key objectives in the application of non-invasive techniques. In situ, CRP and 3D ultrasonic tomography can provide an effective coverage of stone materials in space and time. The intrinsic characteristics of the materials that make up a monumental structure and affect the two properties (i.e., reflectivity, longitudinal velocity) through the above methods substantially differ. Consequently, the content of their information is mainly complementary rather than redundant. In this study we present the integrated application of different non-destructive techniques i.e., Close Range Photogrammetry (CRP), and low frequency (24 KHz) ultrasonic tomography complemented by petrographycal analysis based essentially on Optical Microscopy (OM). This integrated methodology has been applied to a Carrara marble column of the Basilica of San Saturnino, in Byzantine-Proto-Romanesque style, which is part of the Paleo Christian complex of the V-VI century. This complex also includes the adjacent Christian necropolis in the square of San Cosimo in the city of Cagliari, Sardinia, Italy. The column under study is made of bare material dating back probably to the first century A.D., it was subjected to various traumas due to disassembly and transport to the site, including damage caused by the close blast of a WWII fragmentation bomb. High resolution 3D modelling of the studied artifact was computed starting from the integration of proximal sensing techniques such as CRP based on Structure from Motion (SfM), with which information about the geometrical anomalies and reflectivity of the investigated marble column surface was obtained. On the other hand, the inner parts of the studied body were successfully inspected in a non-invasive way by computing the velocity pattern of the ultrasonic signal through the investigated materials using 3D ultrasonic tomography. This technique gives information on the elastic properties of the material related with mechanical properties and a number of factors, such as presence of fractures, voids, and flaws. Extracting information on such factors from the elastic wave velocity using 3D tomography provides a non-invasive approach to analyse the property changes of the inner material of the ancient column. The integrated application of in situ CRP and ultrasonic techniques provides a full 3D high resolution model of the investigated artifact. This model enhanced by the knowledge of the petrographic characteristics of the materials, improves the diagnostic process and affords reliable information on the state of conservation of the materials used in the construction processes of the studied monumental structure. The integrated use of the non-destructive techniques described above also provides suitable data for a possible restoration and future preservation.
    Description: Copernicus
    Description: Published
    Description: On line
    Description: 5T. Sismologia, geofisica e geologia per l'ingegneria sismica
    Keywords: Cultural Heritage ; Monumental Structures ; Non-Destructive Testing ; Close Range Photogrammetry ; 3D Ultrasonic Tomography ; High resolution 3D modelling ; Restoration ; Conservation ; 05.04. Instrumentation and techniques of general interest
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: Abstract
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  • 3
    Publication Date: 2020-08-10
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev , info:eu-repo/semantics/article
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  • 4
    Publication Date: 2021-02-16
    Description: A range of future climate scenarios are projected for high atmospheric CO2 concentrations, given uncertainties over future human actions as well as potential environmental and climatic feedbacks. The geological record offers an opportunity to understand climate system response to a range of forcings and feedbacks which operate over multiple temporal and spatial scales. Here, we examine a single interglacial during the late Pliocene (KM5c, ca. 3.205±0.01 Ma) when atmospheric CO2 exceeded pre-industrial concentrations, but were similar to today and to the lowest emission scenarios for this century. As orbital forcing and continental configurations were almost identical to today, we are able to focus on equilibrium climate system response to modern and near-future CO2. Using proxy data from 32 sites, we demonstrate that global mean sea-surface temperatures were warmer than pre-industrial values, by ∼2.3°C for the combined proxy data (foraminifera Mg∕Ca and alkenones), or by ∼3.2–3.4°C (alkenones only). Compared to the pre-industrial period, reduced meridional gradients and enhanced warming in the North Atlantic are consistently reconstructed. There is broad agreement between data and models at the global scale, with regional differences reflecting ocean circulation and/or proxy signals. An uneven distribution of proxy data in time and space does, however, add uncertainty to our anomaly calculations. The reconstructed global mean sea-surface temperature anomaly for KM5c is warmer than all but three of the PlioMIP2 model outputs, and the reconstructed North Atlantic data tend to align with the warmest KM5c model values. Our results demonstrate that even under low-CO2 emission scenarios, surface ocean warming may be expected to exceed model projections and will be accentuated in the higher latitudes.
    Repository Name: EPIC Alfred Wegener Institut
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  • 5
    Publication Date: 2020-09-28
    Description: Reconstructions of global hydroclimate during the Common Era (CE; the past ∼2000 years) are important for providing context for current and future global environmental change. Stable isotope ratios in water are quantitative indicators of hydroclimate on regional to global scales, and these signals are encoded in a wide range of natural geologic archives. Here we present the Iso2k database, a global compilation of previously published datasets from a variety of natural archives that record the stable oxygen (δ18O) or hydrogen (δ2H) isotopic compositions of environmental waters, which reflect hydroclimate changes over the CE. The Iso2k database contains 759 isotope records from the terrestrial and marine realms, including glacier and ground ice (210); speleothems (68); corals, sclerosponges, and mollusks (143); wood (81); lake sediments and other terrestrial sediments (e.g., loess) (158); and marine sediments (99). Individual datasets have temporal resolutions ranging from sub-annual to centennial and include chronological data where available. A fundamental feature of the database is its comprehensive metadata, which will assist both experts and nonexperts in the interpretation of each record and in data synthesis. Key metadata fields have standardized vocabularies to facilitate comparisons across diverse archives and with climate-model-simulated fields. This is the first global-scale collection of water isotope proxy records from multiple types of geological and biological archives. It is suitable for evaluating hydroclimate processes through time and space using large-scale synthesis, model–data intercomparison and (paleo)data assimilation. The Iso2k database is available for download at https://doi.org/10.25921/57j8-vs18 (Konecky and McKay, 2020) and is also accessible via the NOAA/WDS Paleo Data landing page: https://www.ncdc.noaa.gov/paleo/study/29593 (last access: 30 July 2020).
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 6
    Publication Date: 2021-07-23
    Description: Originating from the boreal forest and often transported over large distances, driftwood characterises many Arctic coastlines. Here we present a combined assessment of radiocarbon (14C) and dendrochronological (ring width) age estimates of driftwood samples to constrain the progradation of two Holocene beach-ridge systems near the Lena Delta in the Siberian Arctic (Laptev Sea). Our data show that the 14C ages obtained on syndepositional driftwood from beach deposits yield surprisingly coherent chronologies for the coastal evolution of the field sites. The dendrochronological analysis of wood from modern driftlines revealed the origin and recent delivery of the wood from the Lena River catchments. This finding suggests that the duration transport lies within the uncertainty of state-of-the-art 14C dating and thus substantiates the validity of age indication obtained from driftwood. This observation will help to better understand changes in similar coastal environments, and to improve our knowledge about the response of coastal systems to past climate and sea-level changes.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev
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  • 7
    Publication Date: 2020-11-16
    Description: The Northeast Greenland Ice Stream (NEGIS) extends around 600 km upstream from the coast to its onset near the ice divide in interior Greenland. Several maps of surface velocity and topography of interior Greenland exist, but their accuracy is not well constrained by in situ observations. Here we present the results from a GPS mapping of surface velocity in an area located approximately 150 km from the ice divide near the East Greenland Ice-core Project (EastGRIP) deep-drilling site. A GPS strain net consisting of 63 poles was established and observed over the years 2015–2019. The strain net covers an area of 35 km by 40 km, including both shear margins. The ice flows with a uniform surface speed of approximately 55 m a^−1 within a central flow band with longitudinal and transverse strain rates on the order of 10−4 a^−1 and increasing by an order of magnitude in the shear margins. We compare the GPS results to the Arctic Digital Elevation Model and a list of satellite-derived surface velocity products in order to evaluate these products. For each velocity product, we determine the bias in and precision of the velocity compared to the GPS observations, as well as the smoothing of the velocity products needed to obtain optimal precision. The best products have a bias and a precision of ∼0.5 m a^−1. We combine the GPS results with satellite-derived products and show that organized patterns in flow and topography emerge in NEGIS when the surface velocity exceeds approximately 55 m a−1 and are related to bedrock topography.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , isiRev , info:eu-repo/semantics/article
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  • 8
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    Copernicus
    In:  EPIC3Climate of the Past, Copernicus, 16(6), pp. 2275-2323, ISSN: 1814-9332
    Publication Date: 2021-07-01
    Description: We present the Alfred Wegener Institute's contribution to the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2) wherein we employ the Community Earth System Models (COSMOS) that include a dynamic vegetation scheme. This work builds on our contribution to Phase 1 of the Pliocene Model Intercomparison Project (PlioMIP1) wherein we employed the same model without dynamic vegetation. Our input to the PlioMIP2 special issue of Climate of the Past is twofold. In an accompanying paper we compare results derived with COSMOS in the framework of PlioMIP2 and PlioMIP1. With this paper we present details of our contribution with COSMOS to PlioMIP2. We provide a description of the model and of methods employed to transfer reconstructed mid-Pliocene geography, as provided by the Pliocene Reconstruction and Synoptic Mapping Initiative Phase 4 (PRISM4), to model boundary conditions. We describe the spin-up procedure for creating the COSMOS PlioMIP2 simulation ensemble and present large-scale climate patterns of the COSMOS PlioMIP2 mid-Pliocene core simulation. Furthermore, we quantify the contribution of individual components of PRISM4 boundary conditions to characteristics of simulated mid-Pliocene climate and discuss implications for anthropogenic warming. When exposed to PRISM4 boundary conditions, COSMOS provides insight into a mid-Pliocene climate that is characterised by increased rainfall (+0.17 mm d−1) and elevated surface temperature (+3.37 ∘C) in comparison to the pre-industrial (PI). About two-thirds of the mid-Pliocene core temperature anomaly can be directly attributed to carbon dioxide that is elevated with respect to PI. The contribution of topography and ice sheets to mid-Pliocene warmth is much smaller in contrast – about one-quarter and one-eighth, respectively, and nonlinearities are negligible. The simulated mid-Pliocene climate comprises pronounced polar amplification, a reduced meridional temperature gradient, a northwards-shifted tropical rain belt, an Arctic Ocean that is nearly free of sea ice during boreal summer, and muted seasonality at Northern Hemisphere high latitudes. Simulated mid-Pliocene precipitation patterns are defined by both carbon dioxide and PRISM4 paleogeography. Our COSMOS simulations confirm long-standing characteristics of the mid-Pliocene Earth system, among these increased meridional volume transport in the Atlantic Ocean, an extended and intensified equatorial warm pool, and pronounced poleward expansion of vegetation cover. By means of a comparison of our results to a reconstruction of the sea surface temperature (SST) of the mid-Pliocene we find that COSMOS reproduces reconstructed SST best if exposed to a carbon dioxide concentration of 400 ppmv. In the Atlantic to Arctic Ocean the simulated mid-Pliocene core climate state is too cold in comparison to the SST reconstruction. The discord can be mitigated to some extent by increasing carbon dioxide that causes increased mismatch between the model and reconstruction in other regions.
    Repository Name: EPIC Alfred Wegener Institut
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  • 9
    Publication Date: 2021-01-04
    Repository Name: EPIC Alfred Wegener Institut
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  • 10
    Publication Date: 2021-07-05
    Description: Earth system and climate modelling involves the simulation of processes on a wide range of scales and within and across various compartments of the Earth system. In practice, component models are often developed independently by different research groups, adapted by others to their special interests and then combined using a dedicated coupling software. This procedure not only leads to a strongly growing number of available versions of model components and coupled setups but also to model- and high-performance computing (HPC)-system-dependent ways of obtaining, configuring, building and operating them. Therefore, implementing these Earth system models (ESMs) can be challenging and extremely time consuming, especially for less experienced modellers or scientists aiming to use different ESMs as in the case of intercomparison projects. To assist researchers and modellers by reducing avoidable complexity, we developed the ESM-Tools software, which provides a standard way for downloading, configuring, compiling, running and monitoring different models on a variety of HPC systems. It should be noted that ESM-Tools is not a coupling software itself but a workflow and infrastructure management tool to provide access to increase usability of already existing components and coupled setups. As coupled ESMs are technically the more challenging tasks, we will focus on coupled setups, always implying that stand-alone models can benefit in the same way. With ESM-Tools, the user is only required to provide a short script consisting of only the experiment-specific definitions, while the software executes all the phases of a simulation in the correct order. The software, which is well documented and easy to install and use, currently supports four ocean models, three atmosphere models, two biogeochemistry models, an ice sheet model, an isostatic adjustment model, a hydrology model and a land-surface model. Compared to previous versions, ESM-Tools has lately been entirely recoded in a high-level programming language (Python) and provides researchers with an even more user-friendly interface for Earth system modelling. ESM-Tools was developed within the framework of the Advanced Earth System Model Capacity project, supported by the Helmholtz Association.
    Repository Name: EPIC Alfred Wegener Institut
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  • 11
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    Copernicus
    In:  EPIC3Climate of the Past, Copernicus, 16(4), pp. 1643-1665, ISSN: 1814-9332
    Publication Date: 2021-02-16
    Description: We compare results obtained from modeling the mid-Pliocene warm period using the Community Earth System Models (COSMOS, version: COSMOS-landveg r2413, 2009) with the two different modeling methodologies and sets of boundary conditions prescribed for the two phases of the Pliocene Model Intercomparison Project (PlioMIP), tagged PlioMIP1 and PlioMIP2. Here, we bridge the gap between our contributions to PlioMIP1 (Stepanek and Lohmann, 2012) and PlioMIP2 (Stepanek et al., 2020). We highlight some of the effects that differences in the chosen mid-Pliocene model setup (PlioMIP2 vs. PlioMIP1) have on the climate state as derived with COSMOS, as this information will be valuable in the framework of the model–model and model–data comparison within PlioMIP2. We evaluate the model sensitivity to improved mid-Pliocene boundary conditions using PlioMIP's core mid-Pliocene experiments for PlioMIP1 and PlioMIP2 and present further simulations in which we test model sensitivity to variations in paleogeography, orbit, and the concentration of CO2. Firstly, we highlight major changes in boundary conditions from PlioMIP1 to PlioMIP2 and also the challenges recorded from the initial effort. The results derived from our simulations show that COSMOS simulates a mid-Pliocene climate state that is 0.29°C colder in PlioMIP2 if compared to PlioMIP1 (17.82°C in PlioMIP1, 17.53°C in PlioMIP2; values based on simulated surface skin temperature). On the one hand, high-latitude warming, which is supported by proxy evidence of the mid-Pliocene, is underestimated in simulations of both PlioMIP1 and PlioMIP2. On the other hand, spatial variations in surface air temperature (SAT), sea surface temperature (SST), and the distribution of sea ice suggest improvement of simulated SAT and SST in PlioMIP2 if employing the updated paleogeography. Our PlioMIP2 mid-Pliocene simulation produces warmer SSTs in the Arctic and North Atlantic Ocean than those derived from the respective PlioMIP1 climate state. The difference in prescribed CO2 accounts for 0.5°C of temperature difference in the Arctic, leading to an ice-free summer in the PlioMIP1 simulation, and a quasi ice-free summer in PlioMIP2. Beyond the official set of PlioMIP2 simulations, we present further simulations and analyses that sample the phase space of potential alternative orbital forcings that have acted during the Pliocene and may have impacted geological records. Employing orbital forcing, which differs from that proposed for PlioMIP2 (i.e., corresponding to pre-industrial conditions) but falls into the mid-Pliocene time period targeted in PlioMIP, leads to pronounced annual and seasonal temperature variations. Our result identifies the changes in mid-Pliocene paleogeography from PRISM3 to PRISM4 as the major driver of the mid-Pliocene warmth within PlioMIP and not the minor differences in forcings.
    Repository Name: EPIC Alfred Wegener Institut
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  • 12
    Publication Date: 2021-07-01
    Description: Palaeoclimate simulations improve our understanding of the climate, inform us about the performance of climate models in a different climate scenario, and help to identify robust features of the climate system. Here, we analyse Arctic warming in an ensemble of 16 simulations of the mid-Pliocene Warm Period (mPWP), derived from the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2). The PlioMIP2 ensemble simulates Arctic (60–90 °N) annual mean surface air temperature (SAT) increases of 3.7 to 11.6 °C compared to the pre-industrial period, with a multi-model mean (MMM) increase of 7.2 °C. The Arctic warming amplification ratio relative to global SAT anomalies in the ensemble ranges from 1.8 to 3.1 (MMM is 2.3). Sea ice extent anomalies range from −3.0 to −10.4×106 km2, with a MMM anomaly of −5.6×106 km2, which constitutes a decrease of 53 % compared to the pre-industrial period. The majority (11 out of 16) of models simulate summer sea-ice-free conditions (≤1×106 km2) in their mPWP simulation. The ensemble tends to underestimate SAT in the Arctic when compared to available reconstructions, although the degree of underestimation varies strongly between the simulations. The simulations with the highest Arctic SAT anomalies tend to match the proxy dataset in its current form better. The ensemble shows some agreement with reconstructions of sea ice, particularly with regard to seasonal sea ice. Large uncertainties limit the confidence that can be placed in the findings and the compatibility of the different proxy datasets. We show that while reducing uncertainties in the reconstructions could decrease the SAT data–model discord substantially, further improvements are likely to be found in enhanced boundary conditions or model physics. Lastly, we compare the Arctic warming in the mPWP to projections of future Arctic warming and find that the PlioMIP2 ensemble simulates greater Arctic amplification than CMIP5 future climate simulations and an increase instead of a decrease in Atlantic Meridional Overturning Circulation (AMOC) strength compared to pre-industrial period. The results highlight the importance of slow feedbacks in equilibrium climate simulations, and that caution must be taken when using simulations of the mPWP as an analogue for future climate change.
    Repository Name: EPIC Alfred Wegener Institut
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  • 13
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    Copernicus
    In:  EPIC3The Cryosphere, Copernicus, 14(11), pp. 3843-3873, ISSN: 1994-0424
    Publication Date: 2020-11-11
    Description: Antarctic geothermal heat flow (GHF) affects the temperature of the ice sheet, determining its ability to slide and internally deform, as well as the behaviour of the continental crust. However, GHF remains poorly constrained, with few and sparse local, borehole-derived estimates and large discrepancies in the magnitude and distribution of existing continent-scale estimates from geophysical models. We review the methods to estimate GHF, discussing the strengths and limitations of each approach; compile borehole and probe-derived estimates from measured temperature profiles; and recommend the following future directions. (1) Obtain more borehole-derived estimates from the subglacial bedrock and englacial temperature profiles. (2) Estimate GHF from inverse glaciological modelling, constrained by evidence for basal melting and englacial temperatures (e.g. using microwave emissivity). (3) Revise geophysically derived GHF estimates using a combination of Curie depth, seismic, and thermal isostasy models. (4) Integrate in these geophysical approaches a more accurate model of the structure and distribution of heat production elements within the crust and considering heterogeneities in the underlying mantle. (5) Continue international interdisciplinary communication and data access.
    Repository Name: EPIC Alfred Wegener Institut
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  • 14
    Publication Date: 2020-12-07
    Description: Northwestern Alaska has been highly affected by changing climatic patterns with new temperature and precipitation maxima over the recent years. In particular, the Baldwin and northern Seward peninsulas are characterized by an abundance of thermokarst lakes that are highly dynamic and prone to lake drainage like many other regions at the southern margins of continuous permafrost. We used Sentinel-1 synthetic aperture radar (SAR) and Planet CubeSat optical remote sensing data to analyze recently observed widespread lake drainage. We then used synoptic weather data, climate model outputs and lake ice growth simulations to analyze potential drivers and future pathways of lake drainage in this region. Following the warmest and wettest winter on record in 2017/2018, 192 lakes were identified as having completely or partially drained by early summer 2018, which exceeded the average drainage rate by a factor of ∼ 10 and doubled the rates of the previous extreme lake drainage years of 2005 and 2006. The combination of abundant rain- and snowfall and extremely warm mean annual air temperatures (MAATs), close to 0 ∘C, may have led to the destabilization of permafrost around the lake margins. Rapid snow melt and high amounts of excess meltwater further promoted rapid lateral breaching at lake shores and consequently sudden drainage of some of the largest lakes of the study region that have likely persisted for millennia. We hypothesize that permafrost destabilization and lake drainage will accelerate and become the dominant drivers of landscape change in this region. Recent MAATs are already within the range of the predictions by the University of Alaska Fairbanks' Scenarios Network for Alaska and Arctic Planning (UAF SNAP) ensemble climate predictions in scenario RCP6.0 for 2100. With MAAT in 2019 just below 0 ∘C at the nearby Kotzebue, Alaska, climate station, permafrost aggradation in drained lake basins will become less likely after drainage, strongly decreasing the potential for freeze-locking carbon sequestered in lake sediments, signifying a prominent regime shift in ice-rich permafrost lowland regions.
    Repository Name: EPIC Alfred Wegener Institut
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  • 15
    Publication Date: 2020-07-08
    Description: The ESA Earth Explorer CryoSat-2 was launched on 8 April 2010 to monitor the precise changes in the thickness of terrestrial ice sheets and marine floating ice. To do that, CryoSat orbits the planet at an altitude of around 720 km with a retrograde orbit inclination of 92∘ and a quasi repeat cycle of 369 d (30 d subcycle). To reach the mission goals, the CryoSat products have to meet the highest quality standards to date, achieved through continual improvements of the operational processing chains. The new CryoSat Ice Baseline-D, in operation since 27 May 2019, represents a major processor upgrade with respect to the previous Ice Baseline-C. Over land ice the new Baseline-D provides better results with respect to the previous baseline when comparing the data to a reference elevation model over the Austfonna ice cap region, improving the ascending and descending crossover statistics from 1.9 to 0.1 m. The improved processing of the star tracker measurements implemented in Baseline-D has led to a reduction in the standard deviation of the point-to-point comparison with the previous star tracker processing method implemented in Baseline-C from 3.8 to 3.7 m. Over sea ice, Baseline-D improves the quality of the retrieved heights inside and at the boundaries of the synthetic aperture radar interferometric (SARIn or SIN) acquisition mask, removing the negative freeboard pattern which is beneficial not only for freeboard retrieval but also for any application that exploits the phase information from SARIn Level 1B (L1B) products. In addition, scatter comparisons with the Beaufort Gyre Exploration Project (BGEP; https://www.whoi.edu/beaufortgyre, last access: October 2019) and Operation IceBridge (OIB; Kurtz et al., 2013) in situ measurements confirm the improvements in the Baseline-D freeboard product quality. Relative to OIB, the Baseline-D freeboard mean bias is reduced by about 8 cm, which roughly corresponds to a 60 % decrease with respect to Baseline-C. The BGEP data indicate a similar tendency with a mean draft bias lowered from 0.85 to −0.14 m. For the two in situ datasets, the root mean square deviation (RMSD) is also well reduced from 14 to 11 cm for OIB and by a factor of 2 for the BGEP. Observations over inland waters show a slight increase in the percentage of good observations in Baseline-D, generally around 5 %–10 % for most lakes. This paper provides an overview of the new Level 1 and Level 2 (L2) CryoSat Ice Baseline-D evolutions and related data quality assessment, based on results obtained from analyzing the 6-month Baseline-D test dataset released to CryoSat expert users prior to the final transfer to operations.
    Repository Name: EPIC Alfred Wegener Institut
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  • 16
    Publication Date: 2020-08-10
    Description: The Global Ocean Data Analysis Project (GLODAP) is a synthesis effort providing regular compilations of surface to bottom ocean biogeochemical data, with an emphasis on seawater inorganic carbon chemistry and related variables determined through chemical analysis of water samples. GLODAPv2.2020 is an update of the previous version, GLODAPv2.2019. The major changes are: data from 106 more cruises added, extension of time coverage until 2019, and the inclusion of available discrete fugacity of CO2 (fCO2) values in the merged product files. GLODAPv2.2020 includes measurements from more than 1.2 million water samples from the global oceans collected on 946 cruises. The data for the 12 GLODAP core variables (salinity, oxygen, nitrate, silicate, phosphate, dissolved inorganic carbon, total alkalinity, pH, CFC-11, CFC-12, CFC-113, and CCl4) have undergone extensive quality control, especially systematic evaluation of bias. The data are available in two formats: (i) as submitted by the data originator but updated to WOCE exchange format and (ii) as a merged data product with adjustments applied to minimize bias. These adjustments were derived by comparing the data from the 106 new cruises with the data from the 840 quality-controlled cruises of the GLODAPv2.2019 data product. They correct for errors related to measurement, calibration, and data handling practices, while taking into account any known or likely time trends or variations in the variables evaluated. The compiled and adjusted data product is believed to be consistent to better than 0.005 in salinity, 1 % in oxygen, 2 % in nitrate, 2 % in silicate, 2 % in phosphate, 4 μmol kg−1 in dissolved inorganic carbon, 4 μmol kg−1 in total alkalinity, 0.01–0.02, depending on region, in pH, and 5 % in the halogenated transient tracers. The other variables included in the compilation, such as isotopic tracers and discrete fCO2 were not subjected to bias comparison or adjustments. The original data, their documentation and doi codes are available at the Ocean Carbon Data System of NOAA NCEI (https://www.nodc.noaa.gov/ocads/oceans/GLODAPv2_2020/, last access: 22 June 2020). This site also provides access to the merged data product, which is provided as a single global file and as four regional ones – the Arctic, Atlantic, Indian, and Pacific oceans – under https://doi.org/10.25921/2c8h-sa89 (Olsen et al., 2020). The bias corrected product files also include significant ancillary and approximated data. These were obtained by interpolation of, or calculation from, measured data. This living data update documents the GLODAPv2.2020 methods and provides a broad overview of the secondary quality control procedures and results.
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  • 17
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    Copernicus
    In:  EPIC3Geochemical evidence of a floating Arctic ice sheet and underlying freshwater in the Arctic Mediterranean in glacial periods, EGU General Assembly 2021, Copernicus, pp. EGU21-12910
    Publication Date: 2021-05-01
    Description: Numerous studies have addressed the possible existence of large floating ice sheets in the glacial Arctic Ocean from theoretical, modelling, or seafloor morphology perspectives. Here, we add evidence from the sediment record that support the existence of such freshwater ice caps in certain intervals, and we discuss their implications for possible non-linear and rapid behaviour of such a system in the high latitudes. We present sedimentary activities of 230Th together with 234U/238U ratios, the concentrations of manganese, sulphur and calcium in the context of lithological information and records of microfossils and their isotope composition. New analyses (PS51/038, PS72/396) and a re-analysis of existing marine sediment records (PS1533, PS1235, PS2185, PS2200, amongst others) in view of the naturally occurring radionuclide 230Thex and, where available, 10Be from the Arctic Ocean and the Nordic Seas reveal the widespread occurrence of intervals with a specific geochemical signature. The pattern of these parameters in a pan-Arctic view can best be explained when assuming the repeated presence of freshwater in frozen and liquid form across large parts of the Arctic Ocean and the Nordic Seas. Based on the sedimentary evidence and known environmental constraints at the time, we develop a glacial scenario that explains how these ice sheets, together with eustatic sea-level changes, may have affected the past oceanography of the Arctic Ocean in a fundamental way that must have led to a drastic and non-linear response to external forcing. This concept offers a possibility to explain and to some extent reconcile contrasting age models for the Late Pleistocene in the Arctic Ocean. Our view, if adopted, offers a coherent dating approach across the Arctic Ocean and the Nordic Seas, linked to events outside the Arctic.
    Repository Name: EPIC Alfred Wegener Institut
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  • 18
    Publication Date: 2020-02-17
    Description: Glacial isostatic adjustment (GIA) is a major source of uncertainty for ice and ocean mass balance estimates derived from satellite gravimetry. In Antarctica the gravimetric effect of cryospheric mass change and GIA are of the same order of magnitude. Inverse estimates from geodetic observations hold some promise for mass signal separation. Here, we investigate the combination of satellite gravimetry and altimetry and demonstrate that the choice of input data sets and processing methods will influence the resultant GIA inverse estimate. This includes the combination that spans the full GRACE record (April 2002–August 2016). Additionally, we show the variations that arise from combining the actual time series of the differing data sets. Using the inferred trends, we assess the spread of GIA solutions owing to (1) the choice of different degree-1 and C20 products, (2) viable candidate surface-elevation-change products derived from different altimetry missions corresponding to different time intervals, and (3) the uncertainties associated with firn process models. Decomposing the total-mass signal into the ice mass and the GIA components is strongly dependent on properly correcting for an apparent bias in regions of small signal. Here our ab initio solutions force the mean GIA and GRACE trend over the low precipitation zone of East Antarctica to be zero. Without applying this bias correction, the overall spread of total-mass change and GIA-related mass change using differing degree-1 and C20 products is 68 and 72 Gt a−1, respectively, for the same time period (March 2003–October 2009). The bias correction method collapses this spread to 6 and 5 Gt a−1, respectively. We characterize the firn process model uncertainty empirically by analysing differences between two alternative surface mass balance products. The differences propagate to a 10 Gt a−1 spread in debiased GIA-related mass change estimates. The choice of the altimetry product poses the largest uncertainty on debiased mass change estimates. The spread of debiased GIA-related mass change amounts to 15 Gt a−1 for the period from March 2003 to October 2009. We found a spread of 49 Gt a−1 comparing results for the periods April 2002–August 2016 and July 2010–August 2016. Our findings point out limitations associated with data quality, data processing, and correction for apparent biases.
    Repository Name: EPIC Alfred Wegener Institut
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  • 19
    Publication Date: 2021-03-25
    Description: Landfast sea ice (fast ice) attached to Antarctic (near-)coastal elements is a critical component of the local physical and ecological systems. Through its direct coupling with the atmosphere and ocean, fast-ice properties are also a potential indicator of processes related to a changing climate. However, in situ fast-ice observations in Antarctica are extremely sparse because of logistical challenges and harsh environmental conditions. Since 2010, a monitoring program observing the seasonal evolution of fast ice in Atka Bay has been conducted as part of the Antarctic Fast Ice Network (AFIN). The bay is located on the northeastern edge of Ekström Ice Shelf in the eastern Weddell Sea, close to the German wintering station Neumayer III. A number of sampling sites have been regularly revisited each year between annual ice formation and breakup to obtain a continuous record of sea-ice and sub-ice platelet-layer thickness, as well as snow depth and freeboard across the bay. Here, we present the time series of these measurements over the last 9 years. Combining them with observations from the nearby Neumayer III meteorological observatory as well as auxiliary satellite images enables us to relate the seasonal and interannual fast-ice cycle to the factors that influence their evolution. On average, the annual consolidated fast-ice thickness at the end of the growth season is about 2 m, with a loose platelet layer of 4 m thickness beneath and 0.70 m thick snow on top. Results highlight the predominately seasonal character of the fast-ice regime in Atka Bay without a significant interannual trend in any of the observed variables over the 9-year observation period. Also, no changes are evident when comparing with sporadic measurements in the 1980s and 1990s. It is shown that strong easterly winds in the area govern the year-round snow distribution and also trigger the breakup of fast ice in the bay during summer months. Due to the substantial snow accumulation on the fast ice, a characteristic feature is frequent negative freeboard, associated flooding of the snow–ice interface, and a likely subsequent snow ice formation. The buoyant platelet layer beneath negates the snow weight to some extent, but snow thermodynamics is identified as the main driver of the energy and mass budgets for the fast-ice cover in Atka Bay. The new knowledge of the seasonal and interannual variability of fast-ice properties from the present study helps to improve our understanding of interactions between atmosphere, fast ice, ocean, and ice shelves in one of the key regions of Antarctica and calls for intensified multidisciplinary studies in this region.
    Repository Name: EPIC Alfred Wegener Institut
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  • 20
    Publication Date: 2021-07-01
    Description: The Pliocene epoch has great potential to improve our understanding of the long-term climatic and environmental consequences of an atmospheric CO2 concentration near ∼400 parts per million by volume. Here we present the large-scale features of Pliocene climate as simulated by a new ensemble of climate models of varying complexity and spatial resolution based on new reconstructions of boundary conditions (the Pliocene Model Intercomparison Project Phase 2; PlioMIP2). As a global annual average, modelled surface air temperatures increase by between 1.7 and 5.2 °C relative to the pre-industrial era with a multi-model mean value of 3.2 °C. Annual mean total precipitation rates increase by 7 % (range: 2 %–13 %). On average, surface air temperature (SAT) increases by 4.3 °C over land and 2.8 °C over the oceans. There is a clear pattern of polar amplification with warming polewards of 60°N and 60°S exceeding the global mean warming by a factor of 2.3. In the Atlantic and Pacific oceans, meridional temperature gradients are reduced, while tropical zonal gradients remain largely unchanged. There is a statistically significant relationship between a model's climate response associated with a doubling in CO2 (equilibrium climate sensitivity; ECS) and its simulated Pliocene surface temperature response. The mean ensemble Earth system response to a doubling of CO2 (including ice sheet feedbacks) is 67 % greater than ECS; this is larger than the increase of 47 % obtained from the PlioMIP1 ensemble. Proxy-derived estimates of Pliocene sea surface temperatures are used to assess model estimates of ECS and give an ECS range of 2.6–4.8°C. This result is in general accord with the ECS range presented by previous Intergovernmental Panel on Climate Change (IPCC) Assessment Reports.
    Repository Name: EPIC Alfred Wegener Institut
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  • 21
    Publication Date: 2021-06-16
    Description: In the last decades, changing climate conditions have had a severe impact on sea ice at the western Antarctic Peninsula (WAP), an area rapidly transforming under global warming. To study the development of spring sea ice and environmental conditions in the pre-satellite era we investigated three short marine sediment cores for their biomarker inventory with a particular focus on the sea ice proxy IPSO25 and micropaleontological proxies. The core sites are located in the Bransfield Strait in shelf to deep basin areas characterized by a complex oceanographic frontal system, coastal influence and sensitivity to large-scale atmospheric circulation patterns. We analyzed geochemical bulk parameters, biomarkers (highly branched isoprenoids, glycerol dialkyl glycerol tetraethers, sterols), and diatom abundances and diversity over the past 240 years and compared them to observational data, sedimentary and ice core climate archives, and results from numerical models. Based on biomarker results we identified four different environmental units characterized by (A) low sea ice cover and high ocean temperatures, (B) moderate sea ice cover with decreasing ocean temperatures, (C) high but variable sea ice cover during intervals of lower ocean temperatures, and (D) extended sea ice cover coincident with a rapid ocean warming. While IPSO25 concentrations correspond quite well to satellite sea ice observations for the past 40 years, we note discrepancies between the biomarker-based sea ice estimates, the long-term model output for the past 240 years, ice core records, and reconstructed atmospheric circulation patterns such as the El Niño–Southern Oscillation (ENSO) and Southern Annular Mode (SAM). We propose that the sea ice biomarker proxies IPSO25 and PIPSO25 are not linearly related to sea ice cover, and, additionally, each core site reflects specific local environmental conditions. High IPSO25 and PIPSO25 values may not be directly interpreted as referring to high spring sea ice cover because variable sea ice conditions and enhanced nutrient supply may affect the production of both the sea-ice-associated and phytoplankton-derived (open marine, pelagic) biomarker lipids. For future interpretations we recommend carefully considering individual biomarker records to distinguish between cold sea-ice-favoring and warm sea-ice-diminishing environmental conditions.
    Repository Name: EPIC Alfred Wegener Institut
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  • 22
    Publication Date: 2021-07-01
    Description: The modeling of paleoclimate, using physically based tools, is increasingly seen as a strong out-of-sample test of the models that are used for the projection of future climate changes. New to the Coupled Model Intercomparison Project (CMIP6) is the Tier 1 Last Interglacial experiment for 127 000 years ago (lig127k), designed to address the climate responses to stronger orbital forcing than the midHolocene experiment, using the same state-of-the-art models as for the future and following a common experimental protocol. Here we present a first analysis of a multi-model ensemble of 17 climate models, all of which have completed the CMIP6 DECK (Diagnostic, Evaluation and Characterization of Klima) experiments. The equilibrium climate sensitivity (ECS) of these models varies from 1.8 to 5.6 ∘C. The seasonal character of the insolation anomalies results in strong summer warming over the Northern Hemisphere continents in the lig127k ensemble as compared to the CMIP6 piControl and much-reduced minimum sea ice in the Arctic. The multi-model results indicate enhanced summer monsoonal precipitation in the Northern Hemisphere and reductions in the Southern Hemisphere. These responses are greater in the lig127k than the CMIP6 midHolocene simulations as expected from the larger insolation anomalies at 127 than 6 ka. New synthesis for surface temperature and precipitation, targeted for 127 ka, have been developed for comparison to the multi-model ensemble. The lig127k model ensemble and data reconstructions are in good agreement for summer temperature anomalies over Canada, Scandinavia, and the North Atlantic and for precipitation over the Northern Hemisphere continents. The model–data comparisons and mismatches point to further study of the sensitivity of the simulations to uncertainties in the boundary conditions and of the uncertainties and sparse coverage in current proxy reconstructions. The CMIP6–Paleoclimate Modeling Intercomparison Project (PMIP4) lig127k simulations, in combination with the proxy record, improve our confidence in future projections of monsoons, surface temperature, and Arctic sea ice, thus providing a key target for model evaluation and optimization.
    Repository Name: EPIC Alfred Wegener Institut
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  • 23
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    Copernicus
    In:  EPIC3A global monthly climatology of oceanic total dissolved inorganic carbon: a neural network approach, Earth System Science Data Discussions, Copernicus, pp. 1-30
    Publication Date: 2020-03-17
    Repository Name: EPIC Alfred Wegener Institut
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  • 24
    Publication Date: 2021-09-20
    Description: In order to investigate the impact of spatial resolution on the discrepancy between simulated δ18O and observed δ18O in Greenland ice cores, regional climate simulations are performed with the isotope-enabled regional climate model (RCM) COSMO_iso. For this purpose, isotope-enabled general circulation model (GCM) simulations with the ECHAM5-wiso general circulation model (GCM) under present-day conditions and the MPI-ESM-wiso GCM under mid-Holocene conditions are dynamically downscaled with COSMO_iso for the Arctic region. The capability of COSMO_iso to reproduce observed isotopic ratios in Greenland ice cores for these two periods is investigated by comparing the simulation results to measured δ18O ratios from snow pit samples, Global Network of Isotopes in Precipitation (GNIP) stations and ice cores. To our knowledge, this is the first time that a mid-Holocene isotope-enabled RCM simulation is performed for the Arctic region. Under present-day conditions, a dynamical downscaling of ECHAM5-wiso (1.1◦ × 1.1◦) with COSMO_iso to a spatial resolution of 50km improves the agreement with the measured δ18O ratios for 14 of 19 observational data sets. A further increase in the spatial resolution to 7km does not yield substantial improvements except for the coastal areas with its complex terrain. For the mid-Holocene, a fully coupled MPI-ESM-wiso time slice simulation is downscaled with COSMO_iso to a spatial resolution of 50km. In the mid-Holocene, MPI-ESM-wiso already agrees well with observations in Greenland and a downscaling with COSMO_iso does not further improve the model–data agreement. Despite this lack of improvement in model biases, the study shows that in both periods, observed δ18O values at measurement sites constitute isotope ratios which are mainly within the subgrid-scale variability of the global ECHAM5-wiso and MPI-ESM-wiso simulation results. The correct δ18O ratios are consequently not resolved in the GCM simulation results and need to be extracted by a refinement with an RCM. In this context, the RCM simulations provide a spatial δ18O distribution by which the effects of local uncertainties can be taken into account in the comparison between point measurements and model outputs. Thus, an isotope-enabled GCM–RCM model chain with realistically implemented fractionating processes constitutes a useful supplement to reconstruct regional paleo-climate conditions during the mid-Holocene in Greenland. Such model chains might also be applied to reveal the full potential of GCMs in other regions and climate periods, in which large deviations relative to observed isotope ratios are simulated.
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  • 25
    Publication Date: 2021-09-20
    Description: Proxy climate records are an invaluable source of information about the earth’s climate prior to the instrumental record. The temporal- and spatial-coverage of records continues to increase, however, these records of past climate are associated with significant uncertainties due to non-climate processes that influence the recorded and measured proxy values. Generally, these uncertainties are timescale-dependent and correlated in time. Accounting for structure in the errors is essential to providing realistic error estimates for smoothed or stacked records, detection of anomalies and identifying trends, but this structure is seldom accounted for. In the first of these companion articles we outlined a theoretical framework for handling proxy uncertainties by deriving the power spectrum of proxy error components from which it is possible to obtain timescale-dependent error estimates. Here in part II, we demonstrate the practical application of this theoretical framework using the example of marine sediment cores. We consider how to obtain estimates for the required parameters and give examples of the application of this approach for typical marine sediment proxy records. Our new approach of estimating and providing timescale-dependent proxy errors overcomes the limitations of simplistic single value error estimates. We aim to provide the conceptual basis for a more quantitative use of paleo-records for applications such as model-data comparison, regional and global synthesis of past climate states and data assimilation.
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  • 26
    Publication Date: 2021-09-06
    Description: The mid-Pliocene warm period (mPWP; ∼3.2 million years ago) is seen as the most recent time period characterized by a warm climate state, with similar to modern geography and ∼400 ppmv atmospheric CO2 concentration, and is therefore often considered an interesting analogue for near-future climate projections. Paleoenvironmental reconstructions indicate higher surface temperatures, decreasing tropical deserts, and a more humid climate in West Africa characterized by a strengthened West African Monsoon (WAM). Using model results from the second phase of the Pliocene Modelling Intercomparison Project (PlioMIP2) ensemble, we analyse changes of the WAM rainfall during the mPWP by comparing them with the control simulations for the pre-industrial period. The ensemble shows a robust increase in the summer rainfall over West Africa and the Sahara region, with an average increase of 2.5 mm/d, contrasted by a rainfall decrease over the equatorial Atlantic. An anomalous warming of the Sahara and deepening of the Saharan Heat Low, seen in 〉90 % of the models, leads to a strengthening of the WAM and an increased monsoonal flow into the continent. A similar warming of the Sahara is seen in future projections using both phase 3 and 5 of the Coupled Model Intercomparison Project (CMIP3 and CMIP5). Though previous studies of future projections indicate a west–east drying–wetting contrast over the Sahel, PlioMIP2 simulations indicate a uniform rainfall increase in that region in warm climates characterized by increasing greenhouse gas forcing. We note that this effect will further depend on the long-term response of the vegetation to the CO2 forcing.
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  • 27
    Publication Date: 2021-12-15
    Description: Due to its dryness, the subtropical free troposphere plays a critical role in the radiative balance of the Earth's climate system. But the complex interactions of the dynamical and physical processes controlling the variability in the moisture budget of this sensitive region of the subtropical atmosphere are still not fully understood. Stable water isotopes can provide important information about several of the latter processes, namely subsidence drying, turbulent mixing, and dry and moist convective moistening. In this study, we use high-resolution simulations of the isotope-enabled version of the regional weather and climate prediction model of the Consortium for Small-Scale Modelling (COSMOiso) to investigate predominant moisture transport pathways in the Canary Islands region in the eastern subtropical North Atlantic. Comparison of the simulated isotope signals with multi-platform isotope observations (aircraft, ground- and space-based remote sensing) from a field campaign in summer 2013 shows that COSMOiso can reproduce the observed variability of stable water vapour isotopes on timescales of hours to days, thus allowing us to study the mechanisms that control the subtropical free-tropospheric humidity. Changes in isotopic signals along backward trajectories from the Canary Islands region reveal the physical processes behind the synoptic-scale isotope variability. We identify four predominant moisture transport pathways of mid-tropospheric air, each with distinct isotopic signatures: - air parcels originating from the convective boundary layer of the Saharan heat low (SHL) – these are characterised by a homogeneous isotopic composition with a particularly high δD (median mid-tropospheric δD=−122‰), which results from dry convective mixing of low-level moisture of diverse origin advected into the SHL; - air parcels originating from the free troposphere above the SHL – although experiencing the largest changes in humidity and δD during their subsidence over West Africa, these air parcels typically have lower δD values (median δD=−148‰) than air parcels originating from the boundary layer of the SHL; - air parcels originating from outside the SHL region, typically descending from tropical upper levels south of the SHL, which are often affected by moist convective injections from mesoscale convective systems in the Sahel – their isotopic composition is much less enriched in heavy isotopes (median δD=−175‰) than those from the SHL region; - air parcels subsiding from the upper-level extratropical North Atlantic – this pathway leads to the driest and most depleted conditions (median δD=−255‰) in the middle troposphere near the Canary Islands. The alternation of these transport pathways explains the observed high variability in humidity and δD on synoptic timescales to a large degree. We further show that the four different transport pathways are related to specific large-scale flow conditions. In particular, distinct differences in the location of the North African mid-level anticyclone and of extratropical Rossby wave patterns occur between the four transport pathways. Overall, this study demonstrates that the adopted Lagrangian isotope perspective enhances our understanding of air mass transport and mixing and offers a sound interpretation of the free-tropospheric variability of specific humidity and isotope composition on timescales of hours to days in contrasting atmospheric conditions over the eastern subtropical North Atlantic.
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  • 28
    Publication Date: 2021-12-21
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  • 29
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1059-1066 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: New methods of diffraction stress analysis of polycrystalline materials, consisting of cubic elastically anisotropic crystallites, are proposed and compared with existing methods. Whereas for the existing methods knowledge of the diffraction elastic constants is presupposed, three new methods are presented that require only knowledge of the (macroscopic) mechanical elastic constants. The stress values obtained with these new methods on the basis of the mechanical elastic constants are more reliable than those obtained with the methods on the basis of the diffraction elastic constants. New and existing methods are illustrated by means of measurements of X-ray diffraction from a magnetron-sputtered TiN layer.
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  • 30
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1088-1101 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Three-dimensional structure determination using electron diffraction of crystalline samples necessitates the determination of the Eulerian angles of tilted samples. For experimental tilt series, even with approximately known tilt, the resolution of the final three-dimensional reconstructions is reduced as a result of the large errors of the refined tilt angles and crystal axes positions. The presented new least-squares procedure determines the orientation of the crystal with very high accuracy from a single electron diffraction pattern. Instead of evaluating the averaged pattern geometry, each diffraction spot position is individually included in an analytical non-linear fit. This procedure is very stable against potential experimental errors, as demonstrated by Monte Carlo simulations. As a test sample, a three-dimensional microcrystal of an organic crystal compound was used. Contrary to the conventional method, which produced erroneous Miller indices for some reflections, the indexing obtained with the new algorithm was more consistent for each individual pattern. Preliminary data from frozen hydrated protein crystals, the samples of which are beam sensitive and for which only a few patterns can be recorded from a single crystal, indicate that the new angle determination promises to be particularly beneficial under such conditions.
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  • 31
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1136-1142 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Based on the analysis of geometric relations, it is found that the amplitude of the distortion of the full width at half-maximum (FWHM) of a peak after smoothing is the largest among the distortions of the seven parameters of a peak: maximum intensity, FWHM, shape, asymmetry, integral intensity, peak position and integral width. Hence the FWHM distortion is used as a criterion of smoothing. The 1% and 5% error limits of smoothing are calculated. Quadratic and quartic polynomial Savitzky–Golay filters are compared. Aberrations of an X-ray diffraction (XRD) peak caused by using double, matched, 1.5 and 0.7 FWHM filters are described in more detail by means of the analyses of internal and external factors. It is found that the smoothing-induced distortions of an actual XRD peak trend towards those of ideal curves. The distortions are classified according to three types of peak. A possible method to obtain the actual peak parameters, called `system smoothing refinement', is presented.
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  • 32
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1154-1161 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Despite advances in computer technology, computing in macromolecular crystallography keeps pace in its demand for CPU power. Improvements in CPU speed, together with advances in computing methods that depend on it, often translate into the possibility to solve structures that would otherwise require additional experiments. Programs for data reduction, molecular-replacement programs employing multidimensional searches on a grid in real, Patterson or reciprocal space, and phasing and refinement programs, currently have, among others, the highest requirements for CPU power. For these and other programs, speed-up of calculations as a result of parallel execution on multiprocessor computers is possible. This paper outlines the use of the OpenMP programming interface and reports its successful application for parallelization of ESSENS [Kleywegt & Jones (1997). Acta Cryst. D53, 179–185] and SHELXL [Schneider & Sheldrick (1997). Methods Enzymol. 277, 319–343]. Parallel computing, which is possible as a result of the inherent parallelism of crystallographic algorithms, extends the range of problems in macromolecular crystallography that programs can be applied to and can significantly reduce the time required for progressing from a data set to a refined model.
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  • 33
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1189-1189 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 34
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 35
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1194-1194 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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  • 36
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1175-1176 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Pm\bar{3}m to R\bar{3}c high-pressure transition of NbO2F has been studied in detail using diamond anvil cells and synchrotron X-ray radiation. The transition starts at 0.28 GPa and is complete at 0.65 GPa. The bulk modulus for the cubic phase became 24.8 (11) GPa, which is roughly two times higher than for the rhombohedral phase.
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  • 37
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1177-1179 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: LAPODS is an upgraded version of the program LAPOD for the refinement of lattice parameters using the method of Cohen [Langford (1971). J. Appl. Cryst. 4, 259–260]. The improved version has a number of advanced features. It can detect the most significant systematic errors automatically by means of a statistical F test; it can also operate in a manual mode with corrections set by the user or input manually. The single-value decomposition (SVD) method is used so that the refinement is now more stable. The general formula to calculate the specimen-transparency error has been incorporated and a transparency correction can now be made when the absorption is intermediate between the limiting cases of `thick' or `thin' samples.
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  • 38
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1212-1216 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The structure of colloidal particles can be studied with small-angle X-ray and neutron scattering (SAXS and SANS). In the case of randomly oriented systems, the indirect Fourier transformation (IFT) is a well established technique for the calculation of model-free real-space information. Interaction leads to an overlap of inter- and intraparticle scattering effects, preventing most detailed interpretations. The recently developed generalized indirect Fourier transformation (GIFT) technique allows these effects to be separated by assuming various models for the interaction, i.e. the so-called structure factors. The different analytical behaviour of these structure factors from that of the form factors, describing the intraparticle scattering, allows this separation. The mean-deviation surface is defined by the quality of the fit for different parameter sets of the structure factor. Its global minimum represents the solution. The former non-linear least-squares approach has proved to be inefficient and not very reliable. In this paper, the incorporation of the completely different Boltzmann simplex simulated annealing (BSSA) algorithm for finding the global minimum of the hypersurface is presented. This new method increases not only the calculation speed but also the reliability of the evaluation.
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  • 39
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 1241-1245 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A synchrotron radiation X-ray powder diffractometer for samples of very small amount has been developed to collect high-quality diffraction patterns under extreme conditions, i.e. at low temperature and/or high pressure. A new cylindrical imaging plate (CIP) is used as a detector, in addition to a conventional flat-type imaging plate (FIP). By using the CIP system, the diffraction data in a diffraction angle range −44 ≤ 2θ ≤ 122° are collected with a dynamic range of about 106. The alignment of the diffractometer, measurement and analysis are automatically operated by a workstation. A performance test shows that the CIP system has spatial resolution of about 0.07° with a dynamic range of 106. The diffraction pattern of a standard sample of Si measured by the CIP system has high quality; the refinement of the structure reaches Rw = 3.68% even in the case of a small amount of sample (about 2 µg) and a short exposure time (60 s). Examples of experiments at low temperatures under ambient and high pressures are also presented.
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  • 40
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    Applied crystallography online 33 (2000), S. 1262-1270 
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    Notes: An experimental method of measurement of the subtle changes of structure of metal nanocrystals occurring on chemisorption of oxygen, interaction with inert gas and hydrogen, etc., is proposed. The measured patterns and their evolution are interpreted via atomistic simulations. Described are quantitative observations of the changes in peak position, intensity and half width of the 111 diffraction peak of a palladium catalyst caused by modifying the gaseous environment. The results of the measurements are in line with an atomistic model proposed earlier and prove that the measured average lattice constant of palladium clusters evolves according to their surface relaxation. The evolution of the measured peak intensity suggests surface ordering effects and was used to propose a detailed structural model of nanocrystalline metal particles. The transition of palladium into β-Pd-H in hydrogen under normal conditions was used as a structure probe and provided evidence for the presence of icosahedral clusters in a highly dispersed catalyst. The icosahedral phase is not significantly modified under hydrogen atmosphere and does not transform into the β hydride.
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  • 41
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    Applied crystallography online 33 (2000), S. 1231-1240 
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    Topics: Geosciences , Physics
    Notes: A waveguide microdiffraction setup is described for an undulator beamline at the European Synchrotron Radiation Facility. The composite optics consists of a waveguide, which confines the beam vertically, and a horizontally focusing multilayer mirror. A beam size of about 0.1 × 3 µm (vertical × horizontal) at λ = 0.095 nm has been obtained. The sample stage comprises a three-axis gantry with micrometre precision and a three-axis piezo-scanner with about 0.1 µm repeatability. Diffraction experiments are demonstrated for selected inorganic and polymeric samples. Possibilities for scanning diffractometry and small-angle scattering experiments are discussed.
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  • 42
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    Applied crystallography online 33 (2000), S. 1253-1261 
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    Notes: Small-angle neutron scattering (SANS) measurements have been performed on long-flight-path pinhole-collimation SANS instruments using, as a two-dimensional position-sensitive detector, both a neutron imaging plate, incorporating gadolinium, and a two-step transfer method, with dysprosium foil as the image transfer medium. The measurements are compared with corresponding data taken using conventional position-sensitive gas proportional counters on the SANS instruments in order to assess the viability of the imaging techniques. The imaging plates have pixel sizes of about two orders of magnitude smaller than those of the gas proportional counter. The reduced pixel size provides definite advantages over the gas counter in certain specific situations, namely when limited space necessitates a short sample-to-detector distance, when only small samples (comparable in size to the detector pixels) are available, or when used in conjunction with focusing beam optics.
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  • 43
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    Applied crystallography online 33 (2000), S. 1302-1302 
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    Applied crystallography online 33 (2000), S. 1351-1359 
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    Notes: Nacrite has been intercalated with two polar organic molecules: dimethyl sulfoxide (DMSO) and N-methylacetamide (NMA). The homogeneous nacrite complexes have been studied by X-ray diffraction (XRD) and infrared (IR) spectroscopy. The XRD study is based on a comparison between experimental and calculated patterns. The structures of the intercalated compounds have been determined, including the mutual positions of the layers after intercalation and the positions of the intercalated molecules in the interlayer space. It has been shown that the intercalation process causes not only a swelling of the interlayer space but also a shift in the mutual in-plane positions of the layers. This shift depends on the nature of the intercalated molecules and is related to their shape and the hydrogen bonds which are established with the surrounding surfaces. For a given molecule, the intercalation process is the same for the different polytypes of the kaolinite family. These XRD results are consistent with those of IR spectroscopy.
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    Applied crystallography online 33 (2000), S. 1335-1341 
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    Notes: Nanometre-sized particles are of considerable current interest because of their special size-dependent physical properties. Debye–Scherrer diffraction patterns are often used to characterize samples, as well as to probe the structure of nanoparticles. Unfortunately, the well known `Scherrer formula' is unreliable at estimating particle size, because the assumption of an underlying crystal structure (translational symmetry) is often invalid. A simple approach is presented here which takes the Fourier transform of a Debye–Scherrer diffraction pattern. The method works well on noisy data and when only a narrow range of scattering angles is available.
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  • 46
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    Applied crystallography online 33 (2000), S. 1342-1350 
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    Notes: A novel high-precision X-ray diffractometer for structural studies of crystal surfaces and interfaces is presented. In the construction of this instrument, separate detector and sample circles were adopted. This arrangement allows either horizontal or vertical sample geometries to be combined with a variety of sample chambers. The base of the diffractometer is a hexapod with six hydraulic telescopic struts, which confer six degrees of freedom on the platform. This design replaces the conventional stack of translation and rotation stages for aligning the sample with the X-ray beam. An innovative fast control and data acquisition system eliminates the dead time associated with reorienting a conventional diffractometer. With this new system, the time it takes to perform angular scans is limited only by the available counting rate.
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  • 47
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    Applied crystallography online 33 (2000), S. 1376-1385 
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    Notes: A new method of analysing X-ray peak broadening caused by local tilt distribution in mosaic structures is proposed for double-crystal X-ray diffraction measurements. In the new method, the dependence of whole peak profiles on various reflection indices hkl is analysed, whereas that of only the peak full width at half-maximum (FWHM) is analysed in a conventional broadening analysis. The theoretical formula tells us that not only the FWHM values but also the whole profiles become independent of hkl after rescaling the horizontal axis Δθ of measured patterns to Δθ/cosθc, where θc is the angle between the (001) and (hkl) planes. A new criterion is proposed to judge whether X-ray peak broadening is caused by the local tilt distribution or not; the advantage provided by the new criterion, using whole peak profiles, is high accuracy in making this judgment. It is experimentally verified that the hkl independence holds in terms of whole peak profiles. The advantage of the method is demonstrated experimentally by applying it to InAsP/InGaAsP strained layer superlattice samples.
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    Applied crystallography online 33 (2000), S. 1386-1392 
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    Notes: An analytical expression for the small-angle neutron scattering intensity of diluted systems of polydisperse spherical particles, with diffusion zones, embedded in a matrix is presented. It is used within a nonlinear regression procedure to analyse small-angle neutron scattering experiments with polarized neutrons on an Fe73.5Si15.5B7CuNb3 alloy. The results for the nuclear and magnetic scattering length densities allow verification of the inhibitor concept introduced for the explanation of the limited sizes of precipitates developing during nanocrystallization. In the case of amorphous Fe73.5Si15.5B7CuNb3 alloy, the observed nanocrystals of the Fe3Si type are surrounded by an Nb-enriched shell, which stops the growth of the precipitates. With the results of polarized neutron scattering experiments, it is shown that magnetic and nuclear small-angle neutron scattering signals have the same origin. Additionally, the precision of the fits is improved by complementary use of polarized neutrons.
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    Applied crystallography online 33 (2000), S. 1415-1421 
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    Notes: Bayesian analysis is applied to the problem of estimation of hyperparameters, which are necessary for indirect Fourier transformation of small-angle scattering data. The hyperparameters most frequently needed are the overall noise level of the experiment and the maximum dimension of the scatterer. Bayesian methods allow the posterior probability distribution for the hyperparameters to be determined, making it possible to calculate the distance distribution function of interest as the weighted mean of all possible solutions to the indirect transformation problem. Consequently no choice of hyperparameters has to be made. The applicability of the method is demonstrated using simulated as well as real experimental data.
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    Applied crystallography online 33 (2000), S. 451-455 
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    Notes: Magnetic small-angle neutron scattering experiments were performed on nanostructured Fe, Co and Ni samples of varying grain size, produced by inert-gas condensation. The experiments show that the spontaneous spatial magnetic correlations forming in zero-field extend over many individual grains. These correlations depend strongly on grain size. In Fe, they have a minimum at a grain size of around 35 nm and increase sharply for smaller grain sizes. The crossover occurs at grain sizes comparable with Lcrit = πδ, where δ is the bulk domain-wall width. For grain sizes below Lcrit, the results are explained on the basis of the random-anisotropy model, which takes into account that the magnetic alignment between the grains competes with the anisotropies of the individual grains. Above Lcrit, where domain walls can form within one grain, the magnetization direction corresponds to the anisotropy direction varying from grain to grain, and the magnetic correlation length increases approximately linearly with grain size. Furthermore, the measurements on Fe, Co and Ni show that the spatial magnetic correlations measured by SANS are always larger than Lcrit. This is in agreement with results of theoretical studies showing that nonuniform magnetization configurations can only exist in grains with sizes D 〉 Lcrit.
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    Applied crystallography online 33 (2000), S. 442-446 
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    Notes: Small-angle neutron scattering (SANS) measurements of deuteride formation and decomposition in single crystal Pd have been performed. The purpose of this work was to determine and compare the particle morphology during deuteride precipitation and reversion, with the overall goal of developing a model for the pressure hysteresis known to exist in the Pd-H system. Anisotropic Porod scattering at low Q was observed as the samples were driven well into the two-phase region from either solid solution (the α →α' transformation) or from 100% α' (the 'α →α reversion). This scattering is attributed to the formation of large, presumably semi-coherent or completely incoherent, tens-of-microns thick plates on well-defined habit planes. The orientation and dispersion of these larger plates was different for deuteride formation and decomposition: a very coarse dispersion on the {110}α habit plane developed during deuteride formation, while a much finer dispersion on the {100}α' habit plane occurred during deuteride reversion from the 100% deuteride phase. The latter orientation is consistent with the system selecting the habit plane orthogonal to the softest host direction to minimize the elastic accommodation energy of the precipitates. We suspect the {110}α' habit plane observed during deuteride formation is related to large over-pressure loading conditions. An isotropic SANS response from plates with thicknesses of 20 to 30 Å was also observed during deuteride formation and reversion. These plates are thought to act as (coherent) precursors to the large plate formation.
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    Applied crystallography online 34 (2001), S. 1-6 
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    Notes: The crystal structure of monoclinic KGd(WO4)2 (KGW) has been refined at room temperature by using single-crystal X-ray diffraction data. The unit-cell parameters are a = 10.652 (4), b = 10.374 (6), c = 7.582 (2) Å, β = 130.80 (2)°, with Z = 4, in space group C2/c. The linear thermal expansion tensor has been determined and the principal axes are [302], [010] and [106]. The principal axis with maximum thermal expansion (\boldalpha'_{33} = 23.44 × 10−6 K−1), {\bf X}'_{3}, was located 12° from the c axis. Undoped crystals of KGW and crystals that were partially doped by Pr, Nd, Ho, Er, Tm and Yb were grown by the top-seeding-solution growth slow-cooling method. The effect of doping on the KGW structure was observed in the cell parameters and in morphological changes. The changes in parameters follow the changes in lanthanide ionic radii. The doped crystals show {021} and {\bar{2}21} faces in addition to the {110}, {\bar{1}11}, {010}, {130} and {310} faces which basically follow the habit of the undoped KGW crystals. The development of the faces is related to the number of the most important periodic bond chains parallel to them.
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    Applied crystallography online 34 (2001), S. 62-64 
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    Notes: Small-angle X-ray scattering experiments reveal the formation of large-scale structures when a 60 wt% poly(vinylpyrrolidone) (PVP)–water mixture is cooled to 260 K. The formation of these structures leads to an enhancement of continuous small-angle scattering with decreasing temperature. This is accompanied by the appearance of sharp Bragg peaks that have a very short lifetime. The scattering angles of these peaks are in accordance with a hexagonal columnar structure. It appears that such structures occasionally live long enough to undergo rotational Brownian motion.
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    Applied crystallography online 34 (2001), S. 47-54 
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    Notes: Analysis of the atomic arrangement in anhydrous aminoguanidinium hexafluorozirconate, CN4H8ZrF6, reported by Bukvetskii, Gerasimenko & Davidovich [Koord. Khim. (1990), 16, 1479–1484], led to the prediction that it is a new ferroelectric [Abrahams, Mirsky & Nielson (1996). Acta Cryst. B52, 806–809]. Initial attempts to verify the prediction were inconclusive because of the variety of closely related materials produced under the original preparation conditions. Clarification of these conditions led to the formation of pure CN4H8ZrF6 and the growth of single crystals with dimensions as large as 7 × 7 × 2 mm. Highly reproducible calorimetric and dielectric permittivity anomalies reveal the Curie temperature Tc = 383 (1) K. At this temperature, the heat capacity Cp exhibits an entropy change of 0.7 (1) J mol−1 K−1, while the relative permittivity εr exhibits an inflection and the dielectric loss a distinct peak; the dielectric anomaly at Tc is observed only at the lowest (0.1–1 kHz) frequencies used. Dielectric hysteresis is demonstrable at 295 K under the application of ∼1 MV m−1 alternating fields and remains observable at all T 〈 Tc but not at T ≥ Tc; the prediction of ferroelectricity is hence confirmed. The value of the spontaneous polarization Ps is 0.45 (9) × 10−2 C m−2 at 298 K, with piezoelectric coefficient d33 = 1.9 (5) pC N−1 and pyroelectric coefficient p3 = 4 (1) µC m−2 K−1. Tilts of less than ∼11° by the two symmetry-independent CN4H{}_{8}^{2+} ions, combined with rotations of ∼20° or less by the N—NH3 and C—(NH2)2 groups about the central C—N bond in each cation, as all H atoms rotate into or become symmetrically distributed about the planes at z = 0 or ½, allow them to conform to mirror symmetry via polar atomic displacements of ∼0.4 Å or less by N or C, and of 0.7 Å or less by H. Corresponding displacements of less than 0.08 Å within the two symmetry-independent ZrF{}_{6}^{2-} anions also result in mirror symmetry, satisfying the structural criteria required for the development of ferroelectricity.
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    Applied crystallography online 34 (2001), S. 88-88 
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    Applied crystallography online 34 (2001), S. 88-88 
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    Applied crystallography online 34 (2001), S. 224-224 
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    Notes: A device to grease a 24-well crystallization plate can be easily made with a disposable plastic syringe and a sample-retention vial from a centrifugal filter device. It takes only 2 min to grease one plate with the device.
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    Applied crystallography online 34 (2001), S. 130-135 
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    Notes: Global indicators of the quality of diffraction data are presented and discussed, and are evaluated in terms of their performance with respect to various tasks. Based on the results obtained, it is suggested that some of the conventional indicators still in use in the crystallographic community should be abandoned, such as the nominal resolution dmin or the merging R factor Rmerge, and replaced by more objective and more meaningful numbers, such as the effective optical resolution deff,opt and the redundancy-independent merging R factor Rr.i.m.. Furthermore, it is recommended that the precision-indicating merging R factor Rp.i.m. should be reported with every diffraction data set published, because it describes the precision of the averaged measurements, which are the quantities normally used in crystallography as observables.
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    Applied crystallography online 34 (2001), S. 166-171 
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    Notes: The first chromatic hard X-ray interferometer with a large and variable path length difference has been built and successfully tested. Interference fringe visibility was measured as a function of the path length difference. Based on the measurements, fringe visibility analysis was performed to give the transmitted beam coherence lengths. The results agree very well with expected coherence values based on the angular and spectral acceptances of the interferometer.
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    Applied crystallography online 34 (2001), S. 178-186 
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    Notes: Applications of R_2 in small-molecule crystallography are described. Ways of using R_2 to evaluate initial models of a structure are discussed. These models, obtained from Patterson methods, are usually small. They may include one or more heavy atoms and pseudosymmetry is sometimes present in the model. The R_2 criterion is used also to identify misplaced atoms prior to the start of the expansion process. Finally, R_2 is used during structure expansion by the application of phase refinement or Fourier methods. Details of the procedures of extension, as well as the role of R_2 therein, are presented and evaluated. Results obtained with various test structures are discussed.
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    Applied crystallography online 34 (2001), S. 210-213 
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    Notes: A description and justification of the EXPGUI program is presented. This program implements a graphical user interface and shell for the GSAS single-crystal and Rietveld package. Use of the Tcl/Tk scripting language allows EXPGUI to be platform independent. Also included is a synopsis of how the program is implemented.
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    Applied crystallography online 34 (2001), S. 225-225 
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    Applied crystallography online 34 (2001), S. 258-262 
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    Notes: Thermal neutron transmission measurements have been made as a function of wavelength on a pyrolytic graphite monochromator crystal that has been set to diffract a horizontal beam at different take-off angles. The major dips in the transmission caused by the various reflections have been identified. These results can be used for the design of a beamline on which more than one instrument is placed. The transmission data show that it is best for the monochromator with the greatest (horizontal) take-off angle to be placed upstream, with monochromators with decreasing take-off angles progressively further downstream. The order of instruments for which the wavelength is greater than 0.43 nm is unimportant.
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    Applied crystallography online 34 (2001), S. 280-288 
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    Notes: Some improvements are proposed for the statistical analysis of orientation data within individual grains, in particular by allowing for crystallographic symmetries. A method based on quaternions is then presented to characterize orientation spreads including anisotropic effects. Based on this approach, some analyses of disorientation distributions (orientation distribution functions, disorientation noise and the description of sub-boundary disorientation) are reconsidered. The analysis is illustrated by a practical application to the microtextures of a hot deformed aluminium alloy crystal.
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    Applied crystallography online 34 (2001), S. 381-385 
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    Notes: An X-ray powder profile analysis of vanadium pentoxide powder milled in a high-energy vibrational ball-mill is presented. The strain- and size-induced broadening of the Bragg reflection for two different crystallographic directions ([001] and [100]) were determined by Warren–Averbach (WA) analysis, using a pattern-decomposition method assuming a pseudo-Voigt function. The deformation process causes a decrease in the domain size, and a near isotropic saturation value of ∼10 nm is reached after severe milling. The initial stages of milling produce a propensity for size broadening, whereas, with increasing milling time, microstrain broadening is predominant. WA analysis indicated significant plastic strain along with spatial confinement of the internal strain fields, probably in the crystallite interfaces. Transmission electron microscopy revealed a drastic change in particle shape after 64 h of milling, indicating the existence of size anisotropy which, however, decreased with further increase of the milling time.
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    Applied crystallography online 34 (2001), S. 427-435 
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    Notes: A new development in the determination of residual stresses in thin surface layers and coatings is presented. The procedure, based on the grazing-incidence X-ray diffraction geometry (referred to here as the `g-sin2 ψ' geometry), enables non-destructive measurement at a chosen depth below the sample surface. The penetration depth of the X-ray radiation is well defined and does not change during the experiment. The method is particularly useful for the analysis of non-uniform stresses in near-surface layers. The g-sin2 ψ geometry was applied for measurements of the residual stresses in TiN coatings. Anisotropic diffraction elastic constants of textured material were used to determine the stress value from the measured lattice strains. A new method of data treatment enables reference-free measurements of residual stresses.
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    Applied crystallography online 34 (2001), S. 454-457 
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    Notes: A neutron Laue diffraction experiment on a complex of concanavalin A with methyl-α-D-glucopyranoside extensively soaked in D2O (space group I213, a = 167.8 Å), which resulted in 3.5 Å diffraction data, is described. In a programme of structural studies of crystalline saccharide complexes of concanavalin A, the unit cell of the cubic I213 complex of concanavalin A with methyl-α-D-glucopyranoside is one of the largest. With its cell edge of 167.8 Å and its asymmetric unit of molecular weight 50 kDa, it represents a challenge for current neutron diffraction technology. The size of the crystal used in this experiment, although large (4 × 3 × 2 mm), was not the largest ever produced for this complex. The degree of spatial overlapping observed in the Laue experiment, however, suggests that use of larger crystals would be a disadvantage. On the basis of these observations, several technical improvements for macromolecular neutron crystallography are suggested.
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    Notes: Three different small-angle neutron scattering facilities, the "YUMO" camera at JINR (Dubna, Russia), the V4 camera at HMI (Berlin, Germany) and D11 camera at ILL (Grenoble, France), were used in the investigation of 30S ribosomal subunit from Thermus thermophilus. Parallel X-ray measurements on X33 camera at DESY (Hamburg, Germany) were used to control the identity of deuterated particles. The neutron and x-ray contrast variation data were interpreted by direct method using spherical harmonics. Structural models of the 30S ribosomal subunit from Thermus thermophilus and its RNA -rich core with the resolution 3.5 nm were constructed. A comparison between the 30S Thermus thermophilus and 30S E.coli models shows that primary difference between them consists in the special distributions of the protein component whereas the special distributions of the RNA component coincide well in both models.
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    Applied crystallography online 33 (2000), S. 524-525 
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    Applied crystallography online 33 (2000), S. 519-523 
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    Notes: X-ray crystallography is the single most powerful method for the determination of accurate and precise macromolecular structures. The study of macromolecular motions, however, is, despite some successes with time-resolved crystallography not within the realms of the method. Further, the study of large macromolecular complexes sometimes poses tremendous problems of various kinds for x-ray crystallography and many laboratories approach large structures by solving individual domains. We herein present two examples employing small-angle x-ray and/or neutron scattering (SAXS, SANS) to study (i) conformational changes, and (ii) protein-lipid complexes complementing information from x-ray crystallography. The structural changes of creatine kinase upon substrate binding were investigated as an example of conformational changes not comprehensible from crystallography in the absence of crystal structures of the substrate-ligated enzyme. We also present studies of apolipoprotein E, reconstituted with lipid, in which a combined approach using SAXS/SANS, x-ray crystallography and other techniques yields a model of the complex not accessible by either of the methods alone.
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  • 71
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    Applied crystallography online 34 (2001), S. 537-537 
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  • 72
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    Applied crystallography online 34 (2001), S. 465-472 
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    Notes: Amorphous hydrogenated silicon carbide thin films were deposited by plasma enhanced chemical vapor deposition (PECVD) at temperatures ranging from 573 to 623 K, with different concentrations of silane and methane, exploring two deposition parameters: the radio frequency (r.f.) power and the hydrogen dilution. The aim of the work was to induce, predominantly, the formation of Si—C heteronuclear bonds in a homogeneous network. The composition was determined by Rutherford backscattering and the chemical bonding by Fourier transform infrared spectrometry. The local structural order was analyzed by means of extended X-ray absorption fine structure at the Si K edge. The morphology was investigated by small-angle X-ray scattering in order to determine the possible presence of voids in the amorphous matrix. The morphological investigation was completed by transmission electron microscopy. Better-structured films were obtained for a composition close to stoichiometry, grown with an r.f. power of 100 W and with 300 s.c.c.m. (standard cubic centimeter per minute) of hydrogen dilution.
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  • 73
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    Applied crystallography online 34 (2001), S. 493-495 
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    Notes: The thermal diffuse scattering (TDS) correction developed by Popa & Willis [Acta Cryst. (1997), A53, 537–545] for single-crystal pulsed neutron diffraction is examined via a series of experimental data sets collected at the spallation neutron source IPNS. The effect on the derived temperature parameter values is assessed and compared with reference structures obtained from gamma-ray diffraction. The importance of carrying out TDS corrections is emphasized. Suggestions are made regarding the method of evaluation of the TDS in situations where the elastic constants are unknown.
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  • 74
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    Applied crystallography online 34 (2001), S. 523-526 
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    Notes: The program SIR2000 [Burla et al. (2000). Acta Cryst. A56, 451–457] was designed for the ab initio solution of macromolecular crystal structures, provided that the data resolution is no lower than 1.2 Å. As the phasing procedure of SIR2000 is rather time consuming, modifications have been introduced to improve its efficiency and to make it additionally suitable for small molecules (new version SIR2000-N). The role of the tangent refinement in modern phasing procedures is enlightened.
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  • 75
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    Applied crystallography online 34 (2001), S. 510-518 
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    Notes: A new algorithm, called the term-selection algorithm (TSA), is derived to treat small-angle X-ray scattering (SAXS) data by fitting models to the scattering intensity using weighted Hermite polynomials. This algorithm exploits the orthogonal property of the Hermite polynomials and introduces an error-reduction ratio test to select the correct model terms or to determine which polynomials are to be included in the model and to estimate the associated unknown coefficients. With no a priori information about particle sizes, it is possible to evaluate the real-space distribution function as well as three- and one-dimensional correlation functions directly from the models fitted to raw experimental data. The success of this algorithm depends on the choice of a scale factor and the accuracy of orthogonality of the Hermite polynomials over a finite range of SAXS data. An algorithm to select a weighted orthogonal term is therefore derived to overcome the disadvantages of the TSA. This algorithm combines the properties and advantages of both weighted and orthogonal least-squares algorithms and is numerically more robust for the estimation of the parameters of the Hermite polynomial models. The weighting feature of the algorithm provides an additional degree of freedom to control the effects of noise and the orthogonal feature enables the reorthogonalization of the Hermite polynomials with respect to the weighting matrix. This considerably reduces the error in orthogonality of the Hermite polynomials. The performance of the algorithm has been demonstrated considering both simulated data and experimental data from SAXS measurements of dewaxed cotton fibre at different temperatures.
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  • 76
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    Applied crystallography online 34 (2001), S. 537-537 
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  • 77
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    Applied crystallography online 34 (2001), S. 549-557 
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    Notes: The non-destructive X-ray diffraction method is used to analyse carbo-nitrided steel layers after wear testing. These measurements are carried out on the two major phases of the material, i.e. the martensite and the retained austenite. Such measurements are particularly difficult for three reasons. First, strong gradients exist across the wear track. Second, the diffraction peaks obtained for the martensite are broadened, as a result of the overlap of different reflections of the tetragonal structure. Third, the studied material is multiphase. Its major phases are martensite and austenite, but it also contains carbide and nitride clusters, which lead to incoherent scattering of X-rays. A new quantitative phase analysis method is thus proposed to define the volume fractions of these different constituents of the material. This method accounts for the evolution of the background level during wear. A micro-mechanical model is then developed to process the diffraction peak positions obtained for the martensite and the retained austenite. This model defines the `true' stress and carbon content of both phases. It also allows separation of the reflections of the martensite. The true widths of the diffraction peaks, which characterize the plastic deformation, can thus be quantified. Results for wear-test specimens show a strong plastic deformation of the retained austenite during contact fatigue. This leads to a partial transformation of this phase into martensite. In the martensite, on the contrary, the plastic deformation remains low but the carbon content decreases. This is caused by a stress-induced precipitation of carbides.
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  • 78
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    Applied crystallography online 34 (2001), S. 585-601 
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    Notes: The diffractive determination of single-crystal elastic constants using polycrystalline samples represents the inverse problem to the (`direct') experiment of conventional diffractive residual-stress analysis. Both problems are rather sensitive to the quality of the experimental data and to the applied micro-mechanical models. This especially holds for the case of samples for which texture cannot be neglected. The current methods in the field are briefly described and specific difficulties are discussed. The key relations for the BPGeo micro-mechanical model (in which a texture-weighted geometric mean is applied in the stress analysis) are given for the general case. The necessity for careful analysis of the reliability of the results of planned experiments using theoretically modelled `experimental' data obtained with the applied micro-mechanical models is demonstrated for a set of line-shift data from a uniaxial tensile experiment on steel. The possibility of resolving the so-called d0 problem using the original line-position data for a structure refinement is demonstrated.
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    Applied crystallography online 34 (2001), S. 658-660 
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    Notes: The simulations presented here are based on the program Mathematica as a tool to present electron density maps of two-dimensional crystal structures. The models give further insights into the relationship between the thermal displacement parameters and the quality of the electron density maps. Furthermore, users can readily test the effects of several crystallographic parameters on the electron density maps, such as, the number of reflections, the thermal displacement parameters and the unit-cell dimensions.
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    Applied crystallography online 34 (2001), S. 666-668 
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    Notes: Bulk amorphous Zr54.5Ti7.5Al10Cu20Ni8 was investigated by means of small-angle neutron scattering and high-resolution electron microscopy. Partially crystallized states were generated by annealing. The scattering data were analyzed in terms of a model taking into account both properties of the particles and interparticle interference. The mean radius of the particles is 1.3 nm. They are surrounded by a depletion zone with mean thickness of 2.6 nm. The volume fraction of the particles is estimated from the interparticle interference effect; its upper limit after annealing at 653 K for 4 h is 12%. Electron microscopy confirms the size determined from the scattering data and shows that the particles are crystalline.
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    Applied crystallography online 34 (2001), S. 715-721 
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    Notes: The application of X-ray mapping in reciprocal space to the measurement of subtle strain modifications in heterostructures is analysed, focussing on strain analysis in non-cubic crystals. Special attention is paid to the enhancement of the precision of the mapping technique in comparison with conventional diffraction profile measurements. The capabilities of the mapping-based strain analysis are illustrated by selected examples of epitaxially grown structures (obeying Vegard's rule), as well as implanted structures with unknown mismatches between the lattice parameters of the damaged layer and of the crystal bulk.
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    Applied crystallography online 34 (2001), S. 654-657 
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    Notes: A furnace is described for in situ X-ray diffraction studies, in transmission mode, of structural changes in electrode materials for Li-ion (polymer) batteries in the ambient to 300°C temperature range. The method exploits the thin flat-cell geometry of the lithium-polymer battery concept. The flat sample is able to oscillate about a horizontal axis in its own plane in the X-ray beam, to provide better averaging during the diffraction experiment. The use of the device is demonstrated in a study of lithium intercalation in graphite (a commonly used anode material in lithium-ion batteries) during electrochemical cycling and storage at 70°C.
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    Applied crystallography online 34 (2001), S. 669-676 
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    Notes: A computer program has been developed for the determination of microstructural parameters from diffraction profiles of materials with cubic or hexagonal crystal lattices. The measured profiles or their Fourier transforms are fitted by ab initio theoretical functions for size and strain broadening. In the calculation of the theoretical functions, it is assumed that the crystallites have log-normal size distribution and that the strain is caused by dislocations. Strain and size anisotropy are taken into account by the dislocation contrast factors and the ellipticity of the crystallites. The fitting procedure provides the median and the variance of the size distribution and the ellipticity of the crystallites, and the density and arrangement of the dislocations. The efficiency of the program is illustrated by examples of severely deformed copper and ball-milled lead sulfide specimens.
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    Applied crystallography online 34 (2001), S. 699-703 
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    Notes: Profile fitting procedures associated with integral breadth studies and Fourier analysis are applied to the study of the complex Bi-containing layered perovskite SrBi2Nb2O9. Strong line broadening anisotropy is evidenced. Both `size' and `strain' effects contribute to the observed width. However, `size' broadening along the [00l] direction is essentially caused by stacking faults. The coherently diffracting domain sizes are deduced from Fourier analysis of the diffraction patterns and a rough estimate of the mean distance between faults is given. Thermal annealing significantly decreases the stacking fault density.
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    Applied crystallography online 33 (2000), S. 609-613 
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    Notes: The effect of concentration on the structure of SnO2 colloids in aqueous suspension, on their spatial correlation and on the gelation process was studied by small angle x-ray scattering (SAXS). The shape of the experimental SAXS curves varies with suspension concentration. For diluted suspensions ([SnO2] ≤ 0.13 mol L−1), SAXS results indicate the presence of colloidal fractal aggregates with an internal correlation length ξ ∼ 20 Å, without any noticeable spatial correlation between them. This suggests that the aggregates are spatially arranged without any significant interaction like in ideal gas structures. For higher concentrations ([SnO2] = 0.16, 0.32, and 0.64 mol L−1), the colloidal aggregates are larger (ξ = 24 Å) and exhibit a certain degree of spatial correlation between them. The pair correlation function corresponding to the sol with the highest concentration (0.92 mol L−1) reveals a rather strong short range order between aggregates, characteristic of a fluid-like structure, with an average nearest-neighbor distance between aggregates d1 = 125 Å and an average second-neighbor distance d2 = 283 Å. The pair distribution function remains essentially invariant during the sol-gel transition, suggesting that gelation involves the formation of a few points of connection between the aggregates resulting in a gel network constituted by essentially linear chains of clusters.
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    Applied crystallography online 33 (2000), S. 628-631 
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    Notes: Nanophase zirconia particles are synthesized by mixing two reverse micelle solutions containing the precursor salt ZrOCl2 and the base NH4OH. The primary reverse micelle solution consists of AOT, toluene and water. The reverse micelle structure of four solutions as a function of w (the molar ratio of [water]/[AOT]) is characterized by small-angle neutron scattering at room temperature. With the addition of ZrOCl2 and NH4OH into the water pools, the reverse micelle sizes decrease as compared to those in the D2O/AOT/C6D5CD3 primary system. The mixed microemulsions contain reverse micelle sizes that fall between the values of the premixed solutions. All the reverse micelles exhibit uniform size and spherical shape. The effect of concentration of inorganic salt precursor in the water pools on the reverse micelle structure is also studied.
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    Applied crystallography online 33 (2000), S. 632-636 
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    Notes: Small angle light and X-ray scattering and scaling concepts are used to explore the intra- and inter-molecular structure of two different classes of new materials: dendritic polymer and porphyrins systems. Whereas porphyrins in water are characterized, depending on their concentration and ionic strength, by the built-up of extended clusters, dendrimers or ''starburst polymers'' display an internal self-similar structure.
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    Applied crystallography online 33 (2000), S. 664-668 
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    Notes: We report the results of a SANS study into the structure of the adsorbed layers formed at the interface in a dilute perfluorodecalinin-water emulsion by five short chain diblock copolymers of oxyethylene (OE) and oxybutylene (OB). The results are discussed in the context of the Marques-Joanny-Leibler scaling description of block copolymer adsorption from selective solvents. The volume fraction profiles are best described by parabolic and, to a lesser extent, Gaussian functional forms. On increasing the temperature the buoy segments of one copolymer were found to contract toward the surface, giving rise to profiles that were more block-like in accordance with the mean-field predictions of Wijmans and Zhulina.
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    Applied crystallography online 33 (2000), S. 669-672 
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    Notes: Aggregation of methylcellulose in aqueous dilute solution is studied by light and small angle neutron scattering. For temperature T〈293.15K, the free chains adopt a swollen conformation. For T〉313.15K, a slow aggregation kinetics occurs. At qRg〈1, the association number is found to vary as Rg3. However at qRg〉1, the scattered intensity decreases as q−(1〈d≤1.3) depending on the temperature. At even higher q, one observes a local compaction as aggregation proceeds, as revealed by a more and more pronounced Porod's behaviour. Results are discussed in terms of non self-similar growing aggregates, having neither a rod-like nor a dense structure.
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    Applied crystallography online 33 (2000), S. 686-689 
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    Notes: A ternary mixture of two homopolymers and the corresponding diblock copolymer represents a good model system to study critical phenomena near the mean field predicted Lifshitz point. The structure factor of concentration fluctuations is in this regime of the phase diagram described by a formula which independently accounts for the peak-position q*, the scattering intensity at q*, S(q*), and the forward scattering, S(0). The susceptibility, which is given by the maximum value of either S(0) or S(q*), shows markedly renormalized critical behavior with critical exponents significant larger than the 3d-Ising value relevant for simple binary blends.
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    Applied crystallography online 33 (2000), S. 723-726 
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    Notes: The structure of the styrene grafted and sulfonated poly(vinylidenefluoride-co-hexafluoropropylene) was studied by small angle x-ray scattering, SAXS. The starting material is lamellar and the grafting and sulfonation processes and the hexafluoropropylene, HFP, contents affected the lamellar period. The SAXS intensity curve of the sulfonated membranes also included an ionic peak which arises from the ionic aggregates. The effects of the humidy and metal ion neutralization on the ionic aggregates were studied.
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    Applied crystallography online 33 (2000), S. 731-734 
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    Notes: Interaction parameters of poly(N-isopropylacrylamide) in acetonitrile–water mixed solvent were determined by using small-angle X-ray scattering. Small-angle X-ray scattering measurements were carried out in conditions of the semi-dilute poor solvent regime and just below the lower critical solution temperature. From concentration dependence of the correlation length, the binary and ternary cluster integrals were determined. The contribution of the segment–segment interactions to the entropy Sint and the enthalpy Hint has been calculated from the temperature dependence of these cluster integrals. It has been found that both values are positive. On addition of a small amount of acetonitrile into aqueous solution of poly(N-isopropylacrylamide), Sint and Hint increase with increasing acetonitrile content. Upon further addition of acetonitrile, these values decreased.
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    Applied crystallography online 33 (2000), S. 735-739 
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    Notes: The microstructure of the poly(N-isopropylacrylamide-co-acrylamido-2-methyl-1-propane sulphonic acid) gel, poly(NIPA-co-AMPS), was investigated as a function of temperature and cross-link density using the small angle neutron scattering technique. The sample temperature was varied in the range 30 to 55C. Two different behaviours of poly(NIPA-co-AMPS) gels were observed. At low temperature (30C), the magnitude of the scattered intensity increased with cross-link density suggesting that additional cross-links introduced more inhomogeneities in the gel network. At high temperatures the trend was reversed; that is the lower cross-link density, the higher the scattered intensity. Therefore, the role of cross-links at high temperature was to suppress microphase separation. The fitting of the experimental data with the Rabin and Panyukov theory indicated qualitative agreement.
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    Applied crystallography online 33 (2000), S. 847-850 
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    Notes: Very small-angle neutron scattering (VSANS) was used to develop a nondestructive inspecting technique for predicting the residual life time of turbine blades made from single crystal Ni-base superalloy. The VSANS curves, obtained from single crystalline CMSX-4 samples with the various degrees of damage, clearly show the first order peak of the lamellar structure created by a sequence of γ and γ' phases in this material. The peak shifts in the direction of lower scattering vector magnitudes when the creep damage increases, which reflects a corresponding increase of the period of the lamellar structure. According to the VSANS data, the interphase distance in the samples increases gradually (but does not grow rapidly) with increasing creep damage when the latter is 〈 54% of the creep leading to rupture. Thus, the interphase distance is a sensitive parameter which can be used to describe the morphological changes in Ni-base superalloys related to creep damage. The results are consistent with those obtained from scanning electron microscopy.
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    Applied crystallography online 33 (2000), S. 843-846 
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    Notes: SANS experiments on blends of linear, high density (HD) and long chain branched, low density (LD) polyethylenes indicate that these systems form a one-phase mixture in the melt. However, the maximum spatial resolution of pinhole cameras is ∼103Å and it has therefore been suggested that data might also be interpreted as arising from a bi-phasic melt with large a particle size (∼1µm), because most of the scattering from the different phases would not be resolved. We have addressed this hypothesis by means of USANS experiments, which confirm that HDPE/LDPE blends are homogenous in the melt on length scales up to 20µm. We have also studied blends of HDPE and short-chain branched linear low density polyethylenes (LLDPEs), which phase separate when the branch content is sufficiently high. LLDPEs prepared with Ziegler-Natta catalysts exhibit a wide distribution of compositions, and may therefore be thought of as a "blend" of different species. When the composition distribution is broad enough, a fraction of highly branched chains may phase separate on µm-length scales, and USANS has also been used to quantify this phenomenon.
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    Applied crystallography online 33 (2000), S. 1-1 
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    Applied crystallography online 33 (2000), S. 876-881 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The anomalous signals from scatterers such as sulfur (S) and arsenic (As) were compared in diffraction data sets collected from an X-ray source with three different targets, Au, Cu and Cr, on a multi-target rotating anode. HIV-1 integrase crystals served as the test case for this study. The crystalline specimen of HIV-1 integrase contains in each protein molecule two As atoms, each covalently bound to a cysteine S atom, and two additional S atoms derived from methionine. It was found that the Cr Kα radiation gave the clearest peaks in anomalous difference Fourier maps, although the signal-to-noise ratios of the anomalous signal for the Cu Kα and Cr Kα data were similar but better than that for Au Lα. This result was in spite of the fourfold higher flux from the Cu anode versus the Cr anode. For all three X-ray wavelengths, anomalous difference Fourier maps calculated with bias-removed phases derived from the known atomic model revealed clear peaks at the two As sites. However, only in the map calculated using the Cr Kα data were both peaks of the expected ellipsoidal shape, enveloping the As atom and the adjacent S atom. None of the S sites was apparent in difference maps calculated using the Au Lα data. The ability to enhance the S-derived anomalous signal using Cr Kα radiation has particularly useful applications in the structure determination of proteins, for example in resolving ambiguities in the chain tracing of a protein with numerous disulfide bonds and in assigning amino acid identities. Additionally, anomalous difference Patterson maps calculated from the Cr Kα data were sufficiently clear to identify the As-related peaks. These results form the groundwork for in-house phase determination with the multi-wavelength anomalous diffraction method.
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  • 98
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 921-927 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Analytical expressions for the absolute change of the primary reflection intensity due to multiple diffraction are given in the kinematical approach. It is shown that satisfactory agreement between experiment and theory can be obtained for a mosaic crystal (diamond) as well as for a perfect crystal (silicon) even in the case of strong reflections.
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  • 99
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 1-1 
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 2-2 
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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