Forthcoming article in Journal of Applied Crystallography
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Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer software. For many years, Journal of Applied Crystallography has been the main vehicle for the publication of small-angle scattering articles and powder diffraction techniques. The journal is the primary place where crystallographic computer program information is published.en-gbCopyright (c) 2016 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0021-8898Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer software. For many years, Journal of Applied Crystallography has been the main vehicle for the publication of small-angle scattering articles and powder diffraction techniques. The journal is the primary place where crystallographic computer program information is published.text/htmlJournal of Applied Crystallographytextdaily12002-01-01T00:00+00:00med@iucr.orgJournal of Applied CrystallographyCopyright (c) 2016 International Union of Crystallographyurn:issn:0021-8898Forthcoming article in Journal of Applied Crystallographyhttp://journals.iucr.org/logos/rss10j.gif
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Still imageHow many waters are detected in X-ray protein crystal structures?
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The variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Gnesi and Carugodoi:10.1107/S1600576716018719International Union of CrystallographyThe variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.enMULTIPLE REGRESSION; POISSON REGRESSION; REGRESSION MODEL; PROTEIN HYDRATION; STRUCTURE REFINEMENT; WATER MOLECULES; MULTIPLE REGRESSION; POISSON REGRESSION; PROTEIN HYDRATION; STRUCTURE VALIDATIONThe variability in the number of water molecules localized in protein crystallography depends not only on the crystallographic resolution, but also on other parameters. A multiple Poisson regression allows its estimation.text/htmlHow many waters are detected in X-ray protein crystal structures? textSUePDF: a program to obtain quantitative pair distribution function from electron diffraction data
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SUePDF is a software to convert electron diffraction data to quantitative pair distribution functions.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Tran et al.doi:10.1107/S160057671601863XInternational Union of CrystallographySUePDF is a software to convert electron diffraction data to quantitative pair distribution functions.enPAIR DISTRIBUTION FUNCTION; ELECTRON DIFFRACTION; TRANSMISSION ELECTRON MICROSCOPE; DISORDERSUePDF is a software to convert electron diffraction data to quantitative pair distribution functions.text/htmlSUePDF: a program to obtain quantitative pair distribution function from electron diffraction data textUse of small-angle X-ray scattering to resolve intracellular structure changes of Escherichia coli cells induced by antibiotic treatmentThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16 th International Conference on Small-Angle Scattering (SAS2015).
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A combination of small- and ultra-small-angle X-ray scattering enabled the resolution of important intracellular constituents in Escherichia coli (ribosomes, DNA and proteins). The impact of treatment with three antibiotic agents was monitored.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767A. R. von Gundlach et al.doi:10.1107/S1600576716018562International Union of CrystallographyA combination of small- and ultra-small-angle X-ray scattering enabled the resolution of important intracellular constituents in Escherichia coli (ribosomes, DNA and proteins). The impact of treatment with three antibiotic agents was monitored.enESCHERICHIA COLI ULTRASTRUCTURE; ANTIBIOTICS; SMALL-ANGLE X-RAY SCATTERING; SAXS; ULTRA-SMALL-ANGLE X-RAY SCATTERING; USAXS; TRANSMISSION ELECTRON MICROSCOPY; TEMA combination of small- and ultra-small-angle X-ray scattering enabled the resolution of important intracellular constituents in Escherichia coli (ribosomes, DNA and proteins). The impact of treatment with three antibiotic agents was monitored.text/htmlUse of small-angle X-ray scattering to resolve intracellular structure changes of Escherichia coli cells induced by antibiotic treatmentThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16 th International Conference on Small-Angle Scattering (SAS2015).textWinPSSP: A revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest
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WinPSSP is a computer program running in the Windows OS based on the code of PSSP (Pagola & Stephens, 2010) applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Pagola et al.doi:10.1107/S160057671601846XInternational Union of CrystallographyWinPSSP is a computer program running in the Windows OS based on the code of PSSP (Pagola & Stephens, 2010) applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.enPOWDER DIFFRACTION; DIRECT-SPACE METHODS; CRYSTAL STRUCTURE SOLUTION FROM POWDERS; SIMULATED ANNEALING; GLOBAL OPTIMIZATION.; POWDER DIFFRACTION; DIRECT-SPACE METHODS; CRYSTAL STRUCTURE SOLUTION FROM POWDERS; SIMULATED ANNEALING; GLOBAL OPTIMIZATIONWinPSSP is a computer program running in the Windows OS based on the code of PSSP (Pagola & Stephens, 2010) applying direct-space methods to solve the crystal structures of small-molecule organic materials from X-ray powder diffraction data.text/htmlWinPSSP: A revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest textCADEM - CAlculate X-ray Diffraction of Epitaxial Multilayers
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Komar and Jakobdoi:International Union of Crystallographyentext/htmlCADEM - CAlculate X-ray Diffraction of Epitaxial MultilayerstextEvolution of the pore structure during the early stages of the alkali-activation reaction: An in situ small-angle neutron scattering investigation
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767White et al.doi:10.1107/S1600576716018331International Union of CrystallographyenSMALL-ANGLE NEUTRON SCATTERING; ALKALI-ACTIVATED MATERIALS; PORE STRUCTURE; GEL PORES; NANOSCALE MORPHOLOGY; SMALL-ANGLE NEUTRON SCATTERING; ALKALI-ACTIVATED MATERIALS; PORE STRUCTURE; GEL PORES; NANOSCALE MORPHOLOGYtext/htmlEvolution of the pore structure during the early stages of the alkali-activation reaction: An in situ small-angle neutron scattering investigation textNeutron total scattering of crystalline materials in the gigapascal regime
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The combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple, reproducible method for the acquisition of high quality neutron total scattering data from crystalline materials at high pressure.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Helen Y. Playford et al.doi:International Union of CrystallographyThe combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple, reproducible method for the acquisition of high quality neutron total scattering data from crystalline materials at high pressure.enThe combination of high-pressure neutron diffraction and total scattering of crystalline materials presents several unique challenges to established data collection and analysis methods. This paper presents a simple, reproducible method for the acquisition of high quality neutron total scattering data from crystalline materials at high pressure.text/htmlNeutron total scattering of crystalline materials in the gigapascal regimetextReliability of Multigrain Indexing for Orthorhombic Polycrystals above 1 Mbar: Application to MgSiO3-post-perovskite
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Experiments and simulations are used to evaluate the applicability of multigrain crystallography for high pressure diamond anvil cell experiments. The method allows retrieving a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvements.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Christopher Langrand et al.doi:International Union of CrystallographyExperiments and simulations are used to evaluate the applicability of multigrain crystallography for high pressure diamond anvil cell experiments. The method allows retrieving a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvements.enTHREE-DIMENSIONAL X-RAY DIFFRACTION; HIGH PRESSURE; MICROSTRUCTURES; DIAMOND ANVIL CELL; MULTIGRAIN CRYSTALLOGRAPHYExperiments and simulations are used to evaluate the applicability of multigrain crystallography for high pressure diamond anvil cell experiments. The method allows retrieving a large portion of the illuminated sample grains with an average theoretical resolution in grain orientation of 0.02° and a spatial resolution that requires further improvements.text/htmlReliability of Multigrain Indexing for Orthorhombic Polycrystals above 1 Mbar: Application to MgSiO3-post-perovskitetextPhase equilibria in ternary reciprocal system Li, Ba // BO2, F and growth of bulk β–BaB2O4 crystals
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Based on the researches made through combination of DTA, VPA and solid state synthesis, we carried out detailed instigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F and showed its importance in growing barium borate crystals. Liquidus of the system is composed of primary crystallization fields of six compounds: BaB2O4, BaF2, LiBaF3, LiF, LiBO2, LiBa2B5O10, separated by cocrystallization curves and four nonvariant points.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767E. A. Simonova et al.doi:10.1107/S1600576716017970International Union of CrystallographyBased on the researches made through combination of DTA, VPA and solid state synthesis, we carried out detailed instigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F and showed its importance in growing barium borate crystals. Liquidus of the system is composed of primary crystallization fields of six compounds: BaB2O4, BaF2, LiBaF3, LiF, LiBO2, LiBa2B5O10, separated by cocrystallization curves and four nonvariant points.enPHASE DIAGRAMS; SINGLE CRYSTAL GROWTH; NONLINEAROPTICMATERIALS; BORATESBased on the researches made through combination of DTA, VPA and solid state synthesis, we carried out detailed instigation into phase formation in the ternary reciprocal system Li, Ba // BO2, F and showed its importance in growing barium borate crystals. Liquidus of the system is composed of primary crystallization fields of six compounds: BaB2O4, BaF2, LiBaF3, LiF, LiBO2, LiBa2B5O10, separated by cocrystallization curves and four nonvariant points.text/htmlPhase equilibria in ternary reciprocal system Li, Ba // BO2, F and growth of bulk β–BaB2O4 crystalstextNeutron diffraction of Cu:Zn:Sn ternary alloys: non-invasive assessment of the compositions of historical bronze/brass copper ternary alloys
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Powerful methodology such as time-of-flight neutron diffraction is applied in order to determine the chemical compositions of as-cast and annealed ternary alloys (Cu–Zn–Sn), produced in controlled workshop conditions.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Elisabetta Gliozzo et al.doi:10.1107/S1600576716017805International Union of CrystallographyPowerful methodology such as time-of-flight neutron diffraction is applied in order to determine the chemical compositions of as-cast and annealed ternary alloys (Cu–Zn–Sn), produced in controlled workshop conditions.enNEUTRON DIFFRACTION; ARCHAEO-METALLURGY; ANCIENT BRONZE/BRASS; DELTA PHASEPowerful methodology such as time-of-flight neutron diffraction is applied in order to determine the chemical compositions of as-cast and annealed ternary alloys (Cu–Zn–Sn), produced in controlled workshop conditions.text/htmlNeutron diffraction of Cu:Zn:Sn ternary alloys: non-invasive assessment of the compositions of historical bronze/brass copper ternary alloystextModelling of glass-like carbon structure and its experimental verification by neutron and X-ray diffraction
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This paper reports the characterization of the atomic structure of a series of glass-like C atoms by wide-angle neutron and X-ray scattering and molecular dynamics simulations.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767K. Jurkiewicz et al.doi:10.1107/S1600576716017660International Union of CrystallographyThis paper reports the characterization of the atomic structure of a series of glass-like C atoms by wide-angle neutron and X-ray scattering and molecular dynamics simulations.enGLASS-LIKE CARBON; ATOMIC STRUCTURE; WIDE-ANGLE NEUTRON AND X-RAY SCATTERING; MODELLINGThis paper reports the characterization of the atomic structure of a series of glass-like C atoms by wide-angle neutron and X-ray scattering and molecular dynamics simulations.text/htmlModelling of glass-like carbon structure and its experimental verification by neutron and X-ray diffractiontextApproximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil
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Absorption measurements made using an ultra-thin (0.98/0.67 µm) Ti–Ni foil were used to fit Ni mass absorption coefficients just beyond the Ni K edge, with uncertainties of ±1%. A comprehensive list of mass absorption coefficients was compiled in the near-edge region, providing a significant improvement over existing coefficients present in the NIST XCOM and FFAST databases.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767R. W. Alkiredoi:10.1107/S1600576716017544International Union of CrystallographyAbsorption measurements made using an ultra-thin (0.98/0.67 µm) Ti–Ni foil were used to fit Ni mass absorption coefficients just beyond the Ni K edge, with uncertainties of ±1%. A comprehensive list of mass absorption coefficients was compiled in the near-edge region, providing a significant improvement over existing coefficients present in the NIST XCOM and FFAST databases.enMASS ABSORPTION COEFFICIENTS; NICKEL; TITANIUM; ABSORPTION; ULTRA-THIN FOILS; NI K EDGEAbsorption measurements made using an ultra-thin (0.98/0.67 µm) Ti–Ni foil were used to fit Ni mass absorption coefficients just beyond the Ni K edge, with uncertainties of ±1%. A comprehensive list of mass absorption coefficients was compiled in the near-edge region, providing a significant improvement over existing coefficients present in the NIST XCOM and FFAST databases.text/htmlApproximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foiltextCrystallometric and projective properties of Kikuchi diffraction patterns
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Nolze and Winkelmanndoi:International Union of CrystallographyenELECTRON BACKSCATTER DIFFRACTION; EBSD; BAND POSITION; BAND WIDTH; CROSS RATIO; BACKSCATTER KIKUCHI DIFFRACTION; BKDtext/htmlCrystallometric and projective properties of Kikuchi diffraction patternstextQuantitative X-ray pair distribution function analysis of nanocrystalline calcium silicate hydrates: a contribution to the understanding of cement chemistry
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Quantitative analysis of the X-ray pair distribution function collected on calcium silicate hydrates having Ca/Si ratios ranging between 0.57 and 1.47 was applied. With increasing Ca/Si ratio, Si bridging tetrahedra are omitted and Ca(OH)2 is detected at the highest ratios.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Sylvain Grangeon et al.doi:10.1107/S1600576716017404International Union of CrystallographyQuantitative analysis of the X-ray pair distribution function collected on calcium silicate hydrates having Ca/Si ratios ranging between 0.57 and 1.47 was applied. With increasing Ca/Si ratio, Si bridging tetrahedra are omitted and Ca(OH)2 is detected at the highest ratios.enC-S-H; CALCIUM SILICATE HYDRATES; PAIR DISTRIBUTION FUNCTION; TRANSMISSION ELECTRON MICROSCOPYQuantitative analysis of the X-ray pair distribution function collected on calcium silicate hydrates having Ca/Si ratios ranging between 0.57 and 1.47 was applied. With increasing Ca/Si ratio, Si bridging tetrahedra are omitted and Ca(OH)2 is detected at the highest ratios.text/htmlQuantitative X-ray pair distribution function analysis of nanocrystalline calcium silicate hydrates: a contribution to the understanding of cement chemistrytextStructure beyond pair correlations: X-ray cross-correlation from colloidal crystalsThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
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An X-ray cross-correlation study with emphasis on colloidal crystals is presented and demonstrates how to access higher-order structure beyond pair correlations. In this way symmetries of the crystal can be determined that are inaccessible in conventional crystallography.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Felix Lehmkühler et al.doi:10.1107/S1600576716017313International Union of CrystallographyAn X-ray cross-correlation study with emphasis on colloidal crystals is presented and demonstrates how to access higher-order structure beyond pair correlations. In this way symmetries of the crystal can be determined that are inaccessible in conventional crystallography.enCOLLOIDAL CRYSTALS; COHERENT X-RAY SCATTERING; SMALL-ANGLE X-RAY SCATTERING; X-RAY CROSS-CORRELATION ANALYSISAn X-ray cross-correlation study with emphasis on colloidal crystals is presented and demonstrates how to access higher-order structure beyond pair correlations. In this way symmetries of the crystal can be determined that are inaccessible in conventional crystallography.text/htmlStructure beyond pair correlations: X-ray cross-correlation from colloidal crystalsThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).textCombinatorial refinement of thin-film microstructure, properties and process conditions: iterative nanoscale search for self-assembled TiAlN nanolamellae
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A novel iterative combinatorial nanoscale search based on the application of cross-sectional synchrotron X-ray nanodiffraction and cross-sectional nanoindentation is used to refine the relationship between deposition conditions, microstructure and properties of nanostructured TiAlN thin films. Using three iterative steps, a nanolamellar TiAlN thin film with a maximal hardness of ∼36 GPa is developed.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767J. Zalesak et al.doi:10.1107/S1600576716017258International Union of CrystallographyA novel iterative combinatorial nanoscale search based on the application of cross-sectional synchrotron X-ray nanodiffraction and cross-sectional nanoindentation is used to refine the relationship between deposition conditions, microstructure and properties of nanostructured TiAlN thin films. Using three iterative steps, a nanolamellar TiAlN thin film with a maximal hardness of ∼36 GPa is developed.enX-RAY NANODIFFRACTION; THIN FILMS; NANOMATERIALS; COMBINATORIAL SEARCHA novel iterative combinatorial nanoscale search based on the application of cross-sectional synchrotron X-ray nanodiffraction and cross-sectional nanoindentation is used to refine the relationship between deposition conditions, microstructure and properties of nanostructured TiAlN thin films. Using three iterative steps, a nanolamellar TiAlN thin film with a maximal hardness of ∼36 GPa is developed.text/htmlCombinatorial refinement of thin-film microstructure, properties and process conditions: iterative nanoscale search for self-assembled TiAlN nanolamellaetextQuasi-fivefold symmetric electron diffraction patterns due to multiple twinning in silicon thin films grown from hexamethyldisiloxane
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This paper reports on quasi-fivefold symmetric electron diffraction patterns observed in multiply twinned silicon thin films after epitaxy breakdown; the weight of twinned orientations compared to that of random microcrystalline orientations is determined. The origins of twinning and multiple twinning during epitaxy breakdown are discussed.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Farah Haddad et al.doi:10.1107/S1600576716016848International Union of CrystallographyThis paper reports on quasi-fivefold symmetric electron diffraction patterns observed in multiply twinned silicon thin films after epitaxy breakdown; the weight of twinned orientations compared to that of random microcrystalline orientations is determined. The origins of twinning and multiple twinning during epitaxy breakdown are discussed.enMULTIPLE TWINNING; DIFFRACTION PATTERNS; FIVEFOLD SYMMETRY; EPITAXY; SILICONThis paper reports on quasi-fivefold symmetric electron diffraction patterns observed in multiply twinned silicon thin films after epitaxy breakdown; the weight of twinned orientations compared to that of random microcrystalline orientations is determined. The origins of twinning and multiple twinning during epitaxy breakdown are discussed.text/htmlQuasi-fivefold symmetric electron diffraction patterns due to multiple twinning in silicon thin films grown from hexamethyldisiloxanetextFOURIER2D and FOURIER3D: programs to demonstrate Fourier synthesis in crystallography
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Fourier synthesis is demonstrated for teaching purposes using two simple computer programs.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767A. M. Glazerdoi:10.1107/S1600576716016721International Union of CrystallographyFourier synthesis is demonstrated for teaching purposes using two simple computer programs.enFOURIER SYNTHESIS; ELECTRON DENSITY; COMPUTER PROGRAMSFourier synthesis is demonstrated for teaching purposes using two simple computer programs.text/htmlFOURIER2D and FOURIER3D: programs to demonstrate Fourier synthesis in crystallographytextSynchrotron-based macromolecular crystallography module for an undergraduate biochemistry laboratory course
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A 2 week module on macromolecular crystallography was introduced into an undergraduate biochemistry class, including the use of remote data collection at a synchrotron X-ray source.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Kyle M. Stiers et al.doi:10.1107/S1600576716016800International Union of CrystallographyA 2 week module on macromolecular crystallography was introduced into an undergraduate biochemistry class, including the use of remote data collection at a synchrotron X-ray source.enUNDERGRADUATE EDUCATION; MACROMOLECULAR CRYSTALLOGRAPHY; SYNCHROTRON SOURCES; REMOTE DATA COLLECTIONA 2 week module on macromolecular crystallography was introduced into an undergraduate biochemistry class, including the use of remote data collection at a synchrotron X-ray source.text/htmlSynchrotron-based macromolecular crystallography module for an undergraduate biochemistry laboratory coursetextContrast variation by dynamic nuclear polarization and time-of-flight small-angle neutron scattering. I. Application to industrial multi-component nanocompositesThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
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Contrast variation small-angle neutron scattering by dynamic nuclear polarization is applied to industrial multi-component nanocomposites.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Yohei Noda et al.doi:10.1107/S1600576716016472International Union of CrystallographyContrast variation small-angle neutron scattering by dynamic nuclear polarization is applied to industrial multi-component nanocomposites.enSMALL-ANGLE NEUTRON SCATTERING (SANS); CONTRAST VARIATION; DYNAMIC NUCLEAR POLARIZATION; TERNARY MIXTURES; NANOCOMPOSITESContrast variation small-angle neutron scattering by dynamic nuclear polarization is applied to industrial multi-component nanocomposites.text/htmlContrast variation by dynamic nuclear polarization and time-of-flight small-angle neutron scattering. I. Application to industrial multi-component nanocompositesThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).textPushing the limits of crystallography
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A statistical method is discussed, which solves the problem of bias in fitted versus observed diffraction intensities for quasicrystals.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Janusz Wolny et al.doi:10.1107/S160057671601637XInternational Union of CrystallographyA statistical method is discussed, which solves the problem of bias in fitted versus observed diffraction intensities for quasicrystals.enDEBYE-WALLER CORRECTION; PHASONS; QUASICRYSTALS; STATISTICAL METHODS; AVERAGE UNIT CELLA statistical method is discussed, which solves the problem of bias in fitted versus observed diffraction intensities for quasicrystals.text/htmlPushing the limits of crystallographytextContrast factors of irradiation-induced dislocation loops in hexagonal materials
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A numerical method is presented which allows the calculation of the contrast factors of a broad range of radiation defect types in hexagonal materials. Numerical values of average contrast factor parameters for six dislocation loop types as a function of ellipticity are calculated and tabulated for ten hexagonal materials in order to provide a database for future line profile analysis work.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Levente Balogh et al.doi:10.1107/S1600576716018136International Union of CrystallographyA numerical method is presented which allows the calculation of the contrast factors of a broad range of radiation defect types in hexagonal materials. Numerical values of average contrast factor parameters for six dislocation loop types as a function of ellipticity are calculated and tabulated for ten hexagonal materials in order to provide a database for future line profile analysis work.enRADIATION DEFECTS; DISLOCATION LOOPS; LINE PROFILE ANALYSIS; NEUTRON DIFFRACTION; NUCLEAR MATERIALSA numerical method is presented which allows the calculation of the contrast factors of a broad range of radiation defect types in hexagonal materials. Numerical values of average contrast factor parameters for six dislocation loop types as a function of ellipticity are calculated and tabulated for ten hexagonal materials in order to provide a database for future line profile analysis work.text/htmlContrast factors of irradiation-induced dislocation loops in hexagonal materialstextBayesian method for the analysis of diffraction patterns using BLAND
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The implementation of Bayesian data analysis techniques for refinement of diffraction patterns is presented. The effectiveness of the method is shown through example refinements of a variety of neutron diffraction patterns from real materials.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Joseph E. Lesniewski et al.doi:10.1107/S1600576716016423International Union of CrystallographyThe implementation of Bayesian data analysis techniques for refinement of diffraction patterns is presented. The effectiveness of the method is shown through example refinements of a variety of neutron diffraction patterns from real materials.enBAYESIAN METHODS; DATA ANALYSIS; RIETVELD REFINEMENT; CRYSTAL STRUCTURE SOLUTIONThe implementation of Bayesian data analysis techniques for refinement of diffraction patterns is presented. The effectiveness of the method is shown through example refinements of a variety of neutron diffraction patterns from real materials.text/htmlBayesian method for the analysis of diffraction patterns using BLANDtextHandbook of Solid State Batteries, 2nd Edition. Edited by Nancy J. Dudney, William C. West and Jagjit Nanda. World Scientific, 2015. Pp. 836. Price (hardcover) GBP 155.00. ISBN 9789814651899.
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Virginie Vialletdoi:10.1107/S1600576716016241International Union of CrystallographyenBOOK REVIEW; SOLID ELECTROLYTES; ALL-SOLID-STATE BATTERIEStext/htmlHandbook of Solid State Batteries, 2nd Edition. Edited by Nancy J. Dudney, William C. West and Jagjit Nanda. World Scientific, 2015. Pp. 836. Price (hardcover) GBP 155.00. ISBN 9789814651899.textSmall-angle scattering and morphologies of ultra-flexible microemulsionsThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
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Three-component fluids can exhibit structured density fluctuations, and their small-angle scattering patterns present similarities to those of classical microemulsions. One general analytical expression with two additive contributions (one for the two immiscible fluids and a smaller one for a structured fluid) allows the whole phase diagram to be mapped in the single-phase domain.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Sylvain Prevost et al.doi:10.1107/S1600576716016150International Union of CrystallographyThree-component fluids can exhibit structured density fluctuations, and their small-angle scattering patterns present similarities to those of classical microemulsions. One general analytical expression with two additive contributions (one for the two immiscible fluids and a smaller one for a structured fluid) allows the whole phase diagram to be mapped in the single-phase domain.enULTRA-FLEXIBLE MICROEMULSIONS; SURFACTANT-FREE MICROEMULSIONS; MESOSCALE SOLUBILIZATION; SMALL-ANGLE SCATTERING (SAS); TERNARY PHASE DIAGRAMSThree-component fluids can exhibit structured density fluctuations, and their small-angle scattering patterns present similarities to those of classical microemulsions. One general analytical expression with two additive contributions (one for the two immiscible fluids and a smaller one for a structured fluid) allows the whole phase diagram to be mapped in the single-phase domain.text/htmlSmall-angle scattering and morphologies of ultra-flexible microemulsionsThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).textCrystalCMP: an easy-to-use tool for fast comparison of molecular packing
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A new approach is introduced for the fast comparison of molecular packing and the identification of identical crystal structure motifs, and it is tested on some real examples. The packing similarity is calculated from a simple formula involving the distances between molecular centres and the relative orientations of molecular entities inside a finite molecular cluster.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Jan Rohlíček et al.doi:10.1107/S1600576716016058International Union of CrystallographyA new approach is introduced for the fast comparison of molecular packing and the identification of identical crystal structure motifs, and it is tested on some real examples. The packing similarity is calculated from a simple formula involving the distances between molecular centres and the relative orientations of molecular entities inside a finite molecular cluster.enCOMPARISON; SIMILARITY; PACKING; CRYSTAL STRUCTURE; COMPUTER PROGRAMSA new approach is introduced for the fast comparison of molecular packing and the identification of identical crystal structure motifs, and it is tested on some real examples. The packing similarity is calculated from a simple formula involving the distances between molecular centres and the relative orientations of molecular entities inside a finite molecular cluster.text/htmlCrystalCMP: an easy-to-use tool for fast comparison of molecular packingtextPlagioclase twins in a basalt: an electron backscatter diffraction study
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Theoretical pole figures of 12 different twin laws for plagioclase were generated. The plagioclase twin laws in a basalt were investigated by comparing the pole figures obtained from electron backscatter diffraction with the theoretical onesCopyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Chang Xu et al.doi:10.1107/S1600576716015739International Union of CrystallographyTheoretical pole figures of 12 different twin laws for plagioclase were generated. The plagioclase twin laws in a basalt were investigated by comparing the pole figures obtained from electron backscatter diffraction with the theoretical onesenPLAGIOCLASE; TWIN LAWS; ELECTRON BACKSCATTER DIFFRACTION; EBSD; ALKALI BASALTTheoretical pole figures of 12 different twin laws for plagioclase were generated. The plagioclase twin laws in a basalt were investigated by comparing the pole figures obtained from electron backscatter diffraction with the theoretical onestext/htmlPlagioclase twins in a basalt: an electron backscatter diffraction studytextCOMPaRS: a stand-alone program for map comparison using quantile rank scaling
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The program COMPaRS characterizes similarity between two crystallographic maps using a method inspired by visual map comparison.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Ludmila Urzhumtseva et al.doi:10.1107/S1600576716015752International Union of CrystallographyThe program COMPaRS characterizes similarity between two crystallographic maps using a method inspired by visual map comparison.enMAP COMPARISON; MAP CORRELATION COEFFICIENT; QUANTILE RANK SCALING; DISCREPANCY FUNCTION; PEAK COMPARISON; COMPUTER PROGRAMSThe program COMPaRS characterizes similarity between two crystallographic maps using a method inspired by visual map comparison.text/htmlCOMPaRS: a stand-alone program for map comparison using quantile rank scalingtextMultiparameter characterization of subnanometre Cr/Sc multilayers based on complementary measurements
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This paper reports the characterization of subnanometre Cr/Sc multilayers through the application of several analytical experiments. A combined analysis is shown and verified by Markov chain Monte Carlo sampling.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Anton Haase et al.doi:10.1107/S1600576716015776International Union of CrystallographyThis paper reports the characterization of subnanometre Cr/Sc multilayers through the application of several analytical experiments. A combined analysis is shown and verified by Markov chain Monte Carlo sampling.enMULTILAYERS; WATER WINDOW; METROLOGY; ROUGHNESS; INTERDIFFUSIONThis paper reports the characterization of subnanometre Cr/Sc multilayers through the application of several analytical experiments. A combined analysis is shown and verified by Markov chain Monte Carlo sampling.text/htmlMultiparameter characterization of subnanometre Cr/Sc multilayers based on complementary measurementstextMAGNDATA: towards a database of magnetic structures. II. The incommensurate case
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A basic free database with more than 400 magnetic structures has been developed. Its section on incommensurate structures, described under the framework of superspace symmetry, is presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Samuel V. Gallego et al.doi:10.1107/S1600576716015491International Union of CrystallographyA basic free database with more than 400 magnetic structures has been developed. Its section on incommensurate structures, described under the framework of superspace symmetry, is presented.enMAGNETIC STRUCTURES DATABASE; MAGNDATA; INCOMMENSURATE MAGNETIC STRUCTURES; MAGNETIC SUPERSPACE GROUPS; BILBAO CRYSTALLOGRAPHIC SERVER; SUPERSPACE SYMMETRY; IRREDUCIBLE REPRESENTATIONSA basic free database with more than 400 magnetic structures has been developed. Its section on incommensurate structures, described under the framework of superspace symmetry, is presented.text/htmlMAGNDATA: towards a database of magnetic structures. II. The incommensurate casetextStructural phase transition in polycrystalline SnSe: a neutron diffraction study in correlation with thermoelectric properties
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SnSe undergoes a phase transition immediately below the maximum thermoelectric performance temperature. The present in situ neutron powder diffraction study establishes correlations between the structural evolution and the thermoelectric propertiesCopyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767F. Serrano-Sánchez et al.doi:10.1107/S1600576716015405International Union of CrystallographySnSe undergoes a phase transition immediately below the maximum thermoelectric performance temperature. The present in situ neutron powder diffraction study establishes correlations between the structural evolution and the thermoelectric propertiesenTHERMOELECTRICS; NEUTRON POWDER DIFFRACTION; NANOSTRUCTURATION; THERMOPOWER; ZT FIGURE OF MERIT; LATTICE THERMAL CONDUCTIVITY; SEEBECK COEFFICIENTSnSe undergoes a phase transition immediately below the maximum thermoelectric performance temperature. The present in situ neutron powder diffraction study establishes correlations between the structural evolution and the thermoelectric propertiestext/htmlStructural phase transition in polycrystalline SnSe: a neutron diffraction study in correlation with thermoelectric propertiestextX-ray diffraction from magnetically oriented microcrystal suspensions detected by a shutterless continuous rotation method
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The magnetically oriented microcrystal suspension method is combined with the shutterless continuous rotation method in an attempt to determine the crystal structures from microcrystalline powder samples.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Chiaki Tsuboi et al.doi:10.1107/S160057671601534XInternational Union of CrystallographyThe magnetically oriented microcrystal suspension method is combined with the shutterless continuous rotation method in an attempt to determine the crystal structures from microcrystalline powder samples.enMICROCRYSTALS; MAGNETIC ORIENTATION; SHUTTERLESS CONTINUOUS ROTATION METHOD; PROTEIN CRYSTALLOGRAPHYThe magnetically oriented microcrystal suspension method is combined with the shutterless continuous rotation method in an attempt to determine the crystal structures from microcrystalline powder samples.text/htmlX-ray diffraction from magnetically oriented microcrystal suspensions detected by a shutterless continuous rotation methodtextExtending the single-crystal quartz pressure gauge up to hydrostatic pressure of 19 GPa
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α-Quartz has been re-investigated up to 19 GPa in various pressure media to provide precise equation-of-state parameters for its wide applicability as an internal diffraction standard in high-pressure experiments with diamond-anvil cells.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Katharina S. Scheidl et al.doi:10.1107/S1600576716015351International Union of Crystallographyα-Quartz has been re-investigated up to 19 GPa in various pressure media to provide precise equation-of-state parameters for its wide applicability as an internal diffraction standard in high-pressure experiments with diamond-anvil cells.enQUARTZ; INTERNAL DIFFRACTION STANDARDS; HIGH PRESSURE; EQUATIONS OF STATE; DIAMOND-ANVIL CELLS; PRESSURE MEDIAα-Quartz has been re-investigated up to 19 GPa in various pressure media to provide precise equation-of-state parameters for its wide applicability as an internal diffraction standard in high-pressure experiments with diamond-anvil cells.text/htmlExtending the single-crystal quartz pressure gauge up to hydrostatic pressure of 19 GPatextAtomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)This article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
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The CCP-SAS project is currently developing software for the atomistic and coarse-grained molecular modelling of X-ray and neutron small-angle scattering data. Its computational framework is described, alongside applications in biology and soft matter.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Stephen J. Perkins et al.doi:10.1107/S160057671601517XInternational Union of CrystallographyThe CCP-SAS project is currently developing software for the atomistic and coarse-grained molecular modelling of X-ray and neutron small-angle scattering data. Its computational framework is described, alongside applications in biology and soft matter.enMOLECULAR DYNAMICS (MD); MOLECULAR MODELLING; SCATTERING CURVE FITS; SMALL-ANGLE-NEUTRON SCATTERING (SANS); SMALL-ANGLE-X-RAY SCATTERING (SAXS)The CCP-SAS project is currently developing software for the atomistic and coarse-grained molecular modelling of X-ray and neutron small-angle scattering data. Its computational framework is described, alongside applications in biology and soft matter.text/htmlAtomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)This article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).textDispersed SiC nanoparticles in Ni observed by ultra-small-angle X-ray scattering
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Ultra-small-angle X-ray scattering measurements were performed on pure Ni and SiC-doped Ni samples to examine the distribution of SiC nanoparticles.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767R. Xie et al.doi:10.1107/S1600576716015090International Union of CrystallographyUltra-small-angle X-ray scattering measurements were performed on pure Ni and SiC-doped Ni samples to examine the distribution of SiC nanoparticles.enULTRA-SMALL-ANGLE X-RAY SCATTERING (USAXS); NANOPARTICLE-REINFORCED METALS; NUCLEAR MATERIALS; NI-SICUltra-small-angle X-ray scattering measurements were performed on pure Ni and SiC-doped Ni samples to examine the distribution of SiC nanoparticles.text/htmlDispersed SiC nanoparticles in Ni observed by ultra-small-angle X-ray scatteringtextFaceted growth of ({\bf {\overline 1}103})-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate using polarity inversion
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Energetically less favourable [{\overline 1}103]-oriented GaN faceted domains on an SiO2-patterned m-plane sapphire substrate are grown for the first time utilizing spontaneous polarity inversion.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Hansub Yoon et al.doi:10.1107/S1600576716015077International Union of CrystallographyEnergetically less favourable [{\overline 1}103]-oriented GaN faceted domains on an SiO2-patterned m-plane sapphire substrate are grown for the first time utilizing spontaneous polarity inversion.enGAN; SEMIPOLAR; POLARITY INVERSION; HYDRIDE VAPOUR-PHASE EPITAXY; ELECTRON MICROSCOPYEnergetically less favourable [{\overline 1}103]-oriented GaN faceted domains on an SiO2-patterned m-plane sapphire substrate are grown for the first time utilizing spontaneous polarity inversion.text/htmlFaceted growth of ({\bf {\overline 1}103})-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate using polarity inversiontextLaboratory X-ray characterization of a surface acoustic wave on GaAs: the critical role of instrumental convolution
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It is demonstrated that measurement of a surface acoustic wave amplitude can be performed on a laboratory diffractometer with a careful experimental procedure and an accurate data analysis. The importance of the footprint reduction and geometrical correction factors to account for finite experimental resolution is emphasized.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Ludovic Largeau et al.doi:10.1107/S1600576716015016International Union of CrystallographyIt is demonstrated that measurement of a surface acoustic wave amplitude can be performed on a laboratory diffractometer with a careful experimental procedure and an accurate data analysis. The importance of the footprint reduction and geometrical correction factors to account for finite experimental resolution is emphasized.enX-RAY DIFFRACTION; SURFACE ACOUSTIC WAVES; GAASIt is demonstrated that measurement of a surface acoustic wave amplitude can be performed on a laboratory diffractometer with a careful experimental procedure and an accurate data analysis. The importance of the footprint reduction and geometrical correction factors to account for finite experimental resolution is emphasized.text/htmlLaboratory X-ray characterization of a surface acoustic wave on GaAs: the critical role of instrumental convolutiontextCrystallography of the Mg2Y precipitates in a damping Mg–Cu–Mn–Zn–Y alloy
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The novel orientation relationship, crystallographic morphology and defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg–Cu–Mn–Zn–Y damping alloy are reported. These results shed light on the formation of moveable dislocations and their association with the damping properties, which are critical in the microstructure design of damping Mg alloys.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Huang and Huangdoi:10.1107/S1600576716014953International Union of CrystallographyThe novel orientation relationship, crystallographic morphology and defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg–Cu–Mn–Zn–Y damping alloy are reported. These results shed light on the formation of moveable dislocations and their association with the damping properties, which are critical in the microstructure design of damping Mg alloys.enORIENTATION RELATIONSHIP; PRECIPITATES; DISLOCATION STRUCTURE; INTERFACES; LATTICE MATCHINGThe novel orientation relationship, crystallographic morphology and defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg–Cu–Mn–Zn–Y damping alloy are reported. These results shed light on the formation of moveable dislocations and their association with the damping properties, which are critical in the microstructure design of damping Mg alloys.text/htmlCrystallography of the Mg2Y precipitates in a damping Mg–Cu–Mn–Zn–Y alloytextOptimizing the counting times for sample-in-container scattering experiments
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A method is given for choosing the relative counting times for the sample-in-container and empty container parts of a fixed-duration scattering experiment in order to minimize the statistical error on the container-corrected intensity.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Philip S. Salmon et al.doi:10.1107/S160057671601493XInternational Union of CrystallographyA method is given for choosing the relative counting times for the sample-in-container and empty container parts of a fixed-duration scattering experiment in order to minimize the statistical error on the container-corrected intensity.enNEUTRON SCATTERING; X-RAY SCATTERING; COUNTING TIMES; STATISTICAL ERRORA method is given for choosing the relative counting times for the sample-in-container and empty container parts of a fixed-duration scattering experiment in order to minimize the statistical error on the container-corrected intensity.text/htmlOptimizing the counting times for sample-in-container scattering experimentstextDetermination of closed porosity in rocks by small-angle neutron scattering
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A new methodology has been developed to determine the fraction of open and closed porosity in rocks, without reaching the zero average contrast condition, using (ultra-)small-angle neutron scattering.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Jitendra Bahadur et al.doi:10.1107/S1600576716014904International Union of CrystallographyA new methodology has been developed to determine the fraction of open and closed porosity in rocks, without reaching the zero average contrast condition, using (ultra-)small-angle neutron scattering.enSMALL-ANGLE X-RAY SCATTERING; SANS; ULTRA-SMALL-ANGLE X-RAY SCATTERING; USANS; ROCK; CO2 SEQUESTRATION; POROSITYA new methodology has been developed to determine the fraction of open and closed porosity in rocks, without reaching the zero average contrast condition, using (ultra-)small-angle neutron scattering.text/htmlDetermination of closed porosity in rocks by small-angle neutron scatteringtextGrowth and structural and physical properties of diisopropylammonium bromide molecular single crystals
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Diisopropylammonium bromide single crystals with twinned structure were grown by the slow evaporation technique. Their properties have been investigated by Hirshfeld surface, ferroelectric and photoluminescence analysis.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Harsh Yadav et al.doi:10.1107/S1600576716014552International Union of CrystallographyDiisopropylammonium bromide single crystals with twinned structure were grown by the slow evaporation technique. Their properties have been investigated by Hirshfeld surface, ferroelectric and photoluminescence analysis.enSINGLE-CRYSTAL GROWTH; X-RAY TECHNIQUES; PHOTOLUMINESCENCE; PIEZOELECTRICITY; VICKERS MICROHARDNESSDiisopropylammonium bromide single crystals with twinned structure were grown by the slow evaporation technique. Their properties have been investigated by Hirshfeld surface, ferroelectric and photoluminescence analysis.text/htmlGrowth and structural and physical properties of diisopropylammonium bromide molecular single crystalstextFAULTS: a program for refinement of structures with extended defects
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FAULTS, an accessible program for refining X-ray and neutron diffraction patterns of materials with planar defects, is introduced.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Montse Casas-Cabanas et al.doi:10.1107/S1600576716014473International Union of CrystallographyFAULTS, an accessible program for refining X-ray and neutron diffraction patterns of materials with planar defects, is introduced.enX-RAY POWDER DIFFRACTION; NEUTRON POWDER DIFFRACTION; DIFFUSE SCATTERING; REFINEMENT; STACKING FAULTS; PLANAR DEFECTS; LAYERED MATERIALS; FAULTS; DIFFAX; BATTERY MATERIALS; MANGANESE OXIDEFAULTS, an accessible program for refining X-ray and neutron diffraction patterns of materials with planar defects, is introduced.text/htmlFAULTS: a program for refinement of structures with extended defectstextÖverlåtaren: a fast way to transfer and orthogonalize two-dimensional off-specular reflectivity data
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Överlåtaren is a program package to transfer and visualize off-specular data in q space, to improve data treatment and accessibility.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767F. A. Adlmann et al.doi:10.1107/S1600576716014382International Union of CrystallographyÖverlåtaren is a program package to transfer and visualize off-specular data in q space, to improve data treatment and accessibility.enOFF-SPECULAR SCATTERING; NEUTRON REFLECTOMETRY; INTERFACES; SURFACESÖverlåtaren is a program package to transfer and visualize off-specular data in q space, to improve data treatment and accessibility.text/htmlÖverlåtaren: a fast way to transfer and orthogonalize two-dimensional off-specular reflectivity datatextVersatile electrochemical cell for Li/Na-ion batteries and high-throughput setup for combined operando X-ray diffraction and absorption spectroscopy
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An operando setup that enables deep insights into the working mechanisms of electrode materials under working conditions using quasi-simultaneous X-ray diffraction, XANES and EXAFS analysis is described.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Jonas Sottmann et al.doi:10.1107/S160057671601428XInternational Union of CrystallographyAn operando setup that enables deep insights into the working mechanisms of electrode materials under working conditions using quasi-simultaneous X-ray diffraction, XANES and EXAFS analysis is described.enIN SITU METHODS; BATTERIES; ELECTROCHEMICAL CELLS; POWDER DIFFRACTION; X-RAY ABSORPTION SPECTROSCOPYAn operando setup that enables deep insights into the working mechanisms of electrode materials under working conditions using quasi-simultaneous X-ray diffraction, XANES and EXAFS analysis is described.text/htmlVersatile electrochemical cell for Li/Na-ion batteries and high-throughput setup for combined operando X-ray diffraction and absorption spectroscopytextThe use of haptic interfaces and web services in crystallography: an application for a `screen to beam' interface
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A haptic interface and related database are used to assess crystallization screening, share results and enable efficient in situ diffraction characterization of the resulting crystals.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Andrew E. Bruno et al.doi:10.1107/S160057671601431XInternational Union of CrystallographyA haptic interface and related database are used to assess crystallization screening, share results and enable efficient in situ diffraction characterization of the resulting crystals.enHAPTIC INTERFACES; CRYSTALLIZATION; X-RAY DATA COLLECTION; AUTOMATION; CRYSTAL SCREENING; IN SITU DIFFRACTIONA haptic interface and related database are used to assess crystallization screening, share results and enable efficient in situ diffraction characterization of the resulting crystals.text/htmlThe use of haptic interfaces and web services in crystallography: an application for a `screen to beam' interfacetextHigh-density stacking faults in a supersaturated nitrided layer on austenitic stainless steel
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Dense stacking faults in a supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by transmission electron microscopy, and then a novel microstructure model of clustered stacking faults embedded in a face-centred cubic structure was built.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Ke Tong et al.doi:10.1107/S1600576716014266International Union of CrystallographyDense stacking faults in a supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by transmission electron microscopy, and then a novel microstructure model of clustered stacking faults embedded in a face-centred cubic structure was built.enNITRIDING; STACKING FAULTS; MICROSTRUCTURE; AUSTENITIC STEEL; MODELLINGDense stacking faults in a supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by transmission electron microscopy, and then a novel microstructure model of clustered stacking faults embedded in a face-centred cubic structure was built.text/htmlHigh-density stacking faults in a supersaturated nitrided layer on austenitic stainless steeltextDirect monitoring of calcium-triggered phase transitions in cubosomes using small-angle X-ray scattering combined with microfluidics
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A combination of microfluidics with X-ray techniques has been used to perform dynamic structural studies on nanoparticulate formulations.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Aghiad Ghazal et al.doi:10.1107/S1600576716014199International Union of CrystallographyA combination of microfluidics with X-ray techniques has been used to perform dynamic structural studies on nanoparticulate formulations.enLIPIDIC FORMULATIONS; MICROFABRICATION; MICROFLUIDICS; SMALL-ANGLE X-RAY SCATTERING; SAXS; X-RAY TECHNIQUESA combination of microfluidics with X-ray techniques has been used to perform dynamic structural studies on nanoparticulate formulations.text/htmlDirect monitoring of calcium-triggered phase transitions in cubosomes using small-angle X-ray scattering combined with microfluidicstextLattice dynamics and elasticity of SrCO3
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A full description of the lattice dynamics and elasticity of SrCO3 is reported, based on a combination of first principles calculations and experimental measurements.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Tra Nguyen-Thanh et al.doi:10.1107/S1600576716014205International Union of CrystallographyA full description of the lattice dynamics and elasticity of SrCO3 is reported, based on a combination of first principles calculations and experimental measurements.enLATTICE DYNAMICS; SRCO3; STRONTIANITE; PHONON DISPERSION CURVES; INELASTIC X-RAY SCATTERING; IXS; THERMAL DIFFUSE SCATTERING; TDS; ELASTICITYA full description of the lattice dynamics and elasticity of SrCO3 is reported, based on a combination of first principles calculations and experimental measurements.text/htmlLattice dynamics and elasticity of SrCO3textInfluence of stress on the properties of Ge nanocrystals in an SiO2 matrix
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The article explores the stress that develops during the growth of Ge quantum dots in a silica matrix, and how it affects the material properties.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Branko Pivac et al.doi:10.1107/S1600576716014175International Union of CrystallographyThe article explores the stress that develops during the growth of Ge quantum dots in a silica matrix, and how it affects the material properties.enGE QUANTUM DOTS; CRYSTALLIZATION; STRESS; GRAZING-INCIDENCE SMALL-ANGLE X-RAY SCATTERING; GISAXS; GRAZING-INCIDENCE X-RAY DIFFRACTION; GIXRD; TIME-RESOLVED PHOTOLUMINESCENCEThe article explores the stress that develops during the growth of Ge quantum dots in a silica matrix, and how it affects the material properties.text/htmlInfluence of stress on the properties of Ge nanocrystals in an SiO2 matrixtextOn the forbidden and the optimum crystallographic variant of rutile in garnet
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This article reports on the critical structural factors dictating the selection of optimum crystallographic orientation relationship in a structurally complicated system such as the rutile–garnet system.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Shyh-Lung Hwang et al.doi:10.1107/S1600576716014151International Union of CrystallographyThis article reports on the critical structural factors dictating the selection of optimum crystallographic orientation relationship in a structurally complicated system such as the rutile–garnet system.enCRYSTALLOGRAPHIC ORIENTATION RELATIONSHIPS; RUTILE; GARNET; TRANSMISSION ELECTRON MICROSCOPY; TEM; ELECTRON BACKSCATTER DIFFRACTION; EBSD; TILT BOUNDARIESThis article reports on the critical structural factors dictating the selection of optimum crystallographic orientation relationship in a structurally complicated system such as the rutile–garnet system.text/htmlOn the forbidden and the optimum crystallographic variant of rutile in garnettextA synchrotron X-ray diffraction deconvolution method for the measurement of residual stress in thermal barrier coatings as a function of depth
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The strain profile in a YZrO3 thermal barrier coating has been measured and shows possible mechanisms of in-service failure. The method relies on deconvoluting diffraction patterns at different depths for the reflection geometry used. The nondestructive test could be applied to whole fabricated componentsCopyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767C. Li et al.doi:10.1107/S1600576716013935International Union of CrystallographyThe strain profile in a YZrO3 thermal barrier coating has been measured and shows possible mechanisms of in-service failure. The method relies on deconvoluting diffraction patterns at different depths for the reflection geometry used. The nondestructive test could be applied to whole fabricated componentsenTHERMAL BARRIER COATINGS; SYNCHROTRON GLANCING-ANGLE X-RAY DIFFRACTION; STRESS MAPPING; FLAT PLATE POWDER DIFFRACTIONThe strain profile in a YZrO3 thermal barrier coating has been measured and shows possible mechanisms of in-service failure. The method relies on deconvoluting diffraction patterns at different depths for the reflection geometry used. The nondestructive test could be applied to whole fabricated componentstext/htmlA synchrotron X-ray diffraction deconvolution method for the measurement of residual stress in thermal barrier coatings as a function of depthtextFirst-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite
http://journals.iucr.org/j/services/forthcoming.html#po5081
The (001) and (010) surfaces of hydroxylapatite are key to understanding and modulating the mineral–organic interactions in bone tissues. The present work provides the structural and electrostatic properties of both stoichiometric and carbonated hydroxylapatite surfaces obtained with an ab initio quantum mechanics approach.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Gianfranco Ulian et al.doi:10.1107/S160057671601390XInternational Union of CrystallographyThe (001) and (010) surfaces of hydroxylapatite are key to understanding and modulating the mineral–organic interactions in bone tissues. The present work provides the structural and electrostatic properties of both stoichiometric and carbonated hydroxylapatite surfaces obtained with an ab initio quantum mechanics approach.enCARBONATED HYDROXYLAPATITE; SURFACES; DENSITY FUNCTIONAL THEORY; ELECTROSTATIC POTENTIAL; HYDROXYLAPATITEThe (001) and (010) surfaces of hydroxylapatite are key to understanding and modulating the mineral–organic interactions in bone tissues. The present work provides the structural and electrostatic properties of both stoichiometric and carbonated hydroxylapatite surfaces obtained with an ab initio quantum mechanics approach.text/htmlFirst-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatitetextUncertainty in flow stress measurements using X-ray diffraction for sheet metals subjected to large plastic deformations
http://journals.iucr.org/j/services/forthcoming.html#nb5180
A stress measurement technique based on diffraction analysis developed for thin metal sheets under large plastic deformation was evaluated. Particularly, the uncertainty of the measurement technique has been quantified by perturbing the elastic diffraction strain and diffraction conditions in a Monte Carlo virtual experiment for an interstitial-free steel.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Y. Jeong et al.doi:10.1107/S1600576716013662International Union of CrystallographyA stress measurement technique based on diffraction analysis developed for thin metal sheets under large plastic deformation was evaluated. Particularly, the uncertainty of the measurement technique has been quantified by perturbing the elastic diffraction strain and diffraction conditions in a Monte Carlo virtual experiment for an interstitial-free steel.enX-RAY DIFFRACTION; MULTIAXIAL STRESS; UNCERTAINTY; CRYSTAL PLASTICITY; MONTE CARLO METHODA stress measurement technique based on diffraction analysis developed for thin metal sheets under large plastic deformation was evaluated. Particularly, the uncertainty of the measurement technique has been quantified by perturbing the elastic diffraction strain and diffraction conditions in a Monte Carlo virtual experiment for an interstitial-free steel.text/htmlUncertainty in flow stress measurements using X-ray diffraction for sheet metals subjected to large plastic deformationstextRobust background modelling in DIALS
http://journals.iucr.org/j/services/forthcoming.html#ap5008
The application of a robust generalized linear model framework for the modelling of reflection backgrounds in X-ray diffraction images is described.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767James M. Parkhurst et al.doi:10.1107/S1600576716013595International Union of CrystallographyThe application of a robust generalized linear model framework for the modelling of reflection backgrounds in X-ray diffraction images is described.enINTEGRATION; ROBUST OUTLIER REJECTION; GENERALIZED LINEAR MODELS; BACKGROUND MODELLINGThe application of a robust generalized linear model framework for the modelling of reflection backgrounds in X-ray diffraction images is described.text/htmlRobust background modelling in DIALStextDiffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances
http://journals.iucr.org/j/services/forthcoming.html#fs5126
A diffraction pattern simulation of cellulose fibrils is presented, using a modification of the Debye formula in cylindrical coordinates. Pair distances are labelled by atom type and quantized using a two-dimensional histogram, which greatly decreases the computation time and maintains a smaller R factor.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Yan Zhang et al.doi:10.1107/S1600576716013297International Union of CrystallographyA diffraction pattern simulation of cellulose fibrils is presented, using a modification of the Debye formula in cylindrical coordinates. Pair distances are labelled by atom type and quantized using a two-dimensional histogram, which greatly decreases the computation time and maintains a smaller R factor.enDIFFRACTION PATTERN SIMULATION; CELLULOSE FIBRILS; PAIR-DISTANCE QUANTIZATION; BIOMASS FUELS; ALGORITHMSA diffraction pattern simulation of cellulose fibrils is presented, using a modification of the Debye formula in cylindrical coordinates. Pair distances are labelled by atom type and quantized using a two-dimensional histogram, which greatly decreases the computation time and maintains a smaller R factor.text/htmlDiffraction pattern simulation of cellulose fibrils using distributed and quantized pair distancestextA multi-slice simulation algorithm for grazing-incidence small-angle X-ray scattering
http://journals.iucr.org/j/services/forthcoming.html#rg5113
This paper presents an accurate numerical algorithm for simulating grazing-incidence small-angle X-ray scattering patterns of nanostructures using the multi-slice distorted-wave Born approximation. The method overcomes the typical challenge of requiring the users to manually specify a way to approximate their samples by utilizing properties of Fourier transforms to automate the computation.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767S. V. Venkatakrishnan et al.doi:10.1107/S1600576716013273International Union of CrystallographyThis paper presents an accurate numerical algorithm for simulating grazing-incidence small-angle X-ray scattering patterns of nanostructures using the multi-slice distorted-wave Born approximation. The method overcomes the typical challenge of requiring the users to manually specify a way to approximate their samples by utilizing properties of Fourier transforms to automate the computation.enGRAZING-INCIDENCE SMALL-ANGLE X-RAY SCATTERING; GISAXS; DISTORTED-WAVE BORN APPROXIMATION; MULTI-SLICE ALGORITHMThis paper presents an accurate numerical algorithm for simulating grazing-incidence small-angle X-ray scattering patterns of nanostructures using the multi-slice distorted-wave Born approximation. The method overcomes the typical challenge of requiring the users to manually specify a way to approximate their samples by utilizing properties of Fourier transforms to automate the computation.text/htmlA multi-slice simulation algorithm for grazing-incidence small-angle X-ray scatteringtext