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 imageEvaluation of intragranular strain and average dislocation density in single grains of a polycrystal using K-map scanning
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K-map scanning offers an excellent possibility for characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Filippelli et al.doi:10.1107/S1600576716013224International Union of CrystallographyK-map scanning offers an excellent possibility for characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.enRECIPROCAL SPACE SCANNING; INTRAGRANULAR STRAIN; DISLOCATION DENSITY; RECIPROCAL SPACE SCANNING; INTRAGRANULAR STRAIN; DISLOCATION DENSITYK-map scanning offers an excellent possibility for characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.text/htmlEvaluation of intragranular strain and average dislocation density in single grains of a polycrystal using K-map scanning textTheoretical considerations on construction of hard x-ray resonators at inclined incidence with ultrahigh efficiency and resolution
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A detailed consideration on how to construct inclined-incidence hard x-ray resonators is reported.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Wu et al.doi:10.1107/S1600576716012541International Union of CrystallographyA detailed consideration on how to construct inclined-incidence hard x-ray resonators is reported.enMULTIPLE DIFFRACTION; BRAGG BACK REFLECTION; X-RAY FABRY-PEROT RESONATOR; X-RAY OPTICS; CRYSTAL OPTICS.; MULTIPLE DIFFRACTION; BRAGG BACK REFLECTION; X-RAY FABRY-PEROT RESONATOR; X-RAY OPTICS; CRYSTAL OPTICSA detailed consideration on how to construct inclined-incidence hard x-ray resonators is reported.text/htmlTheoretical considerations on construction of hard x-ray resonators at inclined incidence with ultrahigh efficiency and resolution textPyNX: Ptycho, computing library for X-ray coherent diffraction imaging of nanostructures
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We present an open-source Python library PyNX.ptycho for the reconstruction of ptychographic data. This article includes example of analysis for both simulated and experimental data.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Ondřej Mandula et al.doi:International Union of CrystallographyWe present an open-source Python library PyNX.ptycho for the reconstruction of ptychographic data. This article includes example of analysis for both simulated and experimental data.enWe present an open-source Python library PyNX.ptycho for the reconstruction of ptychographic data. This article includes example of analysis for both simulated and experimental data.text/htmlPyNX: Ptycho, computing library for X-ray coherent diffraction imaging of nanostructurestextIn-situ observation for the motion of ferroelectric domain walls in Bi4Ti3O12 single crystals
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The motion of ferroelectric domain walls in ferroelectric Bi4Ti3O12 single crystal was in-situ observed under electron-beam irradiation in a transmission electron microscope. The migration of Ps(a)-90° DWs and the growth/annihilation of new needle-like Ps(a)-90° domains in a 20-μm-thick crystal were in-situ observed under applied electric field on a optical microscope.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Ye et al.doi:10.1107/S1600576716012267International Union of CrystallographyThe motion of ferroelectric domain walls in ferroelectric Bi4Ti3O12 single crystal was in-situ observed under electron-beam irradiation in a transmission electron microscope. The migration of Ps(a)-90° DWs and the growth/annihilation of new needle-like Ps(a)-90° domains in a 20-μm-thick crystal were in-situ observed under applied electric field on a optical microscope.enBI4TI3O12; FERROELECTRICS; TRANSMISSION ELECTRON MICROSCOPY; OPTICAL MICROSCOPE; DOMAIN WALL MOTION; BI4TI3O12; FERROELECTRICS; TRANSMISSION ELECTRON MICROSCOPY; LIGHT MICROSCOPE; DOMAIN WALL MOBILITYThe motion of ferroelectric domain walls in ferroelectric Bi4Ti3O12 single crystal was in-situ observed under electron-beam irradiation in a transmission electron microscope. The migration of Ps(a)-90° DWs and the growth/annihilation of new needle-like Ps(a)-90° domains in a 20-μm-thick crystal were in-situ observed under applied electric field on a optical microscope.text/htmlIn-situ observation for the motion of ferroelectric domain walls in Bi4Ti3O12 single crystals textMOMAC: a SAXS/WAXS laboratory instrument dedicated to nanomaterials
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Olivier Taché et al.doi:International Union of CrystallographyenSMALL-ANGLE X-RAY SCATTERING; WIDE-ANGLE X-RAY SCATTERING; SAXS/WAXS; LABORATORY INSTRUMENTS; NANOPARTICLEStext/htmlMOMAC: a SAXS/WAXS laboratory instrument dedicated to nanomaterialstextSelf-organized in-plane ordering of nanostructures at epitaxial ferroelectric–ferromagnetic interfaces
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Rasmus Flaschmann et al.doi:International Union of CrystallographyenMAGNETIC ANISOTROPY; FERROELECTRICITY; FERROMAGNETISM; INTERFACE STRUCTURE AND ROUGHNESStext/htmlSelf-organized in-plane ordering of nanostructures at epitaxial ferroelectric–ferromagnetic interfacestextThe new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solutionThis 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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A new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) at the Shanghai Synchrotron Radiation Facility (SSRF) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Na Li et al.doi:10.1107/S160057671601195XInternational Union of CrystallographyA new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) at the Shanghai Synchrotron Radiation Facility (SSRF) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.enBIOLOGICAL SMALL-ANGLE X-RAY SCATTERING; AUTOMATION AND HIGH BRILLIANCE; STRUCTURAL BIOLOGYA new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) at the Shanghai Synchrotron Radiation Facility (SSRF) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.text/htmlThe new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solutionThis 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).textPhase-targeted X-ray diffraction
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A method to enhance the X-ray diffraction signal of a specific targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767G. M. Hansforddoi:10.1107/S1600576716011936International Union of CrystallographyA method to enhance the X-ray diffraction signal of a specific targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.enENERGY-DISPERSIVE X-RAY DIFFRACTION; PHASE SPECIFICITY; TARGET PHASE; HANDHELD INSTRUMENTATION; RETAINED AUSTENITE; IN-LINE INSTRUMENTATIONA method to enhance the X-ray diffraction signal of a specific targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.text/htmlPhase-targeted X-ray diffractiontextQuantitative characterization of the microstructure of heat-treated Zr-Excel by neutron line profile analysis
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Heat treatments in the (α + β) or β phase regime and subsequent cooling induce significant microstructural changes in Zr-Excel (Zr–3.5Sn–0.8Mo–0.8Nb) by generating nondiffusional complex martensitic products. In the current study it is shown how modern whole pattern diffraction line profile analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Kazi F. Ahmmed et al.doi:10.1107/S1600576716011924International Union of CrystallographyHeat treatments in the (α + β) or β phase regime and subsequent cooling induce significant microstructural changes in Zr-Excel (Zr–3.5Sn–0.8Mo–0.8Nb) by generating nondiffusional complex martensitic products. In the current study it is shown how modern whole pattern diffraction line profile analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.enZR-EXCEL ALLOY; MARTENSITE; LINE PROFILE ANALYSIS; SUB-GRAINS; DISLOCATION DENSITYHeat treatments in the (α + β) or β phase regime and subsequent cooling induce significant microstructural changes in Zr-Excel (Zr–3.5Sn–0.8Mo–0.8Nb) by generating nondiffusional complex martensitic products. In the current study it is shown how modern whole pattern diffraction line profile analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.text/htmlQuantitative characterization of the microstructure of heat-treated Zr-Excel by neutron line profile analysistextAsymmetric band flipping for time-of-flight neutron diffraction data
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The band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single-crystal time-of-flight neutron diffraction data.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Whitfield and Coelhodoi:10.1107/S1600576716011961International Union of CrystallographyThe band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single-crystal time-of-flight neutron diffraction data.enTIME OF FLIGHT; CHARGE FLIPPING; STRUCTURE SOLUTION; NEUTRON DIFFRACTIONThe band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single-crystal time-of-flight neutron diffraction data.text/htmlAsymmetric band flipping for time-of-flight neutron diffraction datatextMorphology of Fe nanolayers with Pt overlayers on low-temperature annealing
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Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Jing Gong et al.doi:International Union of CrystallographyenFE NANOLAYERS; GRAIN MORPHOLOGY; CORRELATION LENGTHS; AGGLOMERATION [ADDED KEYWORDS OK?]text/htmlMorphology of Fe nanolayers with Pt overlayers on low-temperature annealingtextSimultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol dimethyl ethersThis 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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A new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Fumitoshi Kaneko et al.doi:10.1107/S160057671601178XInternational Union of CrystallographyA new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.enCOCRYSTALS; SYNDIOTACTIC POLYSTYRENE; SIMULTANEOUS MEASUREMENT; SMALL-ANGLE NEUTRON SCATTERING; FOURIER TRANSFORM IR SPECTROSCOPYA new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.text/htmlSimultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol dimethyl ethersThis 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).textHigh-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation
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A new algorithm is implemented for high-performance computing of accurate powder diffraction patterns using the Debye scattering equation. The software runs on a cluster of CPU/GPU multi-core processors and allows rapid simulation of atomistic models of materials composed of several million atoms.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Leonardi and Bishdoi:10.1107/S1600576716011729International Union of CrystallographyA new algorithm is implemented for high-performance computing of accurate powder diffraction patterns using the Debye scattering equation. The software runs on a cluster of CPU/GPU multi-core processors and allows rapid simulation of atomistic models of materials composed of several million atoms.enDEBYE SCATTERING EQUATION; POWDER DIFFRACTION; PAIR DISTRIBUTION FUNCTION; HIGH-PERFORMANCE COMPUTING; FULL-PRECISION COMPUTINGA new algorithm is implemented for high-performance computing of accurate powder diffraction patterns using the Debye scattering equation. The software runs on a cluster of CPU/GPU multi-core processors and allows rapid simulation of atomistic models of materials composed of several million atoms.text/htmlHigh-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computationtextRapid measurement scheme for texture in cubic metallic materials using time-of-flight neutron diffraction at iMATERIA
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A system for rapid texture measurement has been developed on the time-of-flight diffractometer iMATERIA, beamline BL 20, at MLF/J-PARC, Japan. Quantitative texture measurement for steel has become possible within a few minutes.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Yusuke Onuki et al.doi:10.1107/S160057671601164XInternational Union of CrystallographyA system for rapid texture measurement has been developed on the time-of-flight diffractometer iMATERIA, beamline BL 20, at MLF/J-PARC, Japan. Quantitative texture measurement for steel has become possible within a few minutes.enCRYSTALLOGRAPHIC TEXTURE; NEUTRON DIFFRACTION; RIETVELD TEXTURE ANALYSIS; IMATERIA; STEELSA system for rapid texture measurement has been developed on the time-of-flight diffractometer iMATERIA, beamline BL 20, at MLF/J-PARC, Japan. Quantitative texture measurement for steel has become possible within a few minutes.text/htmlRapid measurement scheme for texture in cubic metallic materials using time-of-flight neutron diffraction at iMATERIAtextCrystal structure of Re-substituted lanthanum tungstate La5.4W1−yReyO12–δ (0 ≤ y ≤ 0.2) studied by neutron diffraction
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This work describes in detail the structure of nonsubstituted and Re-substituted lanthanum tungstates studied through neutron diffraction as a function of temperature between 1.5 and 1200 K. Thermogravimetry and electron probe micro-analysis techniques were employed in combination with neutron diffraction to locate Re atoms in the LaWO crystal structure.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Andrea Fantin et al.doi:10.1107/S1600576716011523International Union of CrystallographyThis work describes in detail the structure of nonsubstituted and Re-substituted lanthanum tungstates studied through neutron diffraction as a function of temperature between 1.5 and 1200 K. Thermogravimetry and electron probe micro-analysis techniques were employed in combination with neutron diffraction to locate Re atoms in the LaWO crystal structure.enRE-SUBSTITUTED LANTHANUM TUNGSTATES; LA5.6WO12-[DELTA]; ANHARMONIC VIBRATIONS; ANISOTROPIC DISPLACEMENT PARAMETERS; MIXED PROTONIC ELECTRONIC CONDUCTORS; NEUTRON DIFFRACTIONThis work describes in detail the structure of nonsubstituted and Re-substituted lanthanum tungstates studied through neutron diffraction as a function of temperature between 1.5 and 1200 K. Thermogravimetry and electron probe micro-analysis techniques were employed in combination with neutron diffraction to locate Re atoms in the LaWO crystal structure.text/htmlCrystal structure of Re-substituted lanthanum tungstate La5.4W1−yReyO12–δ (0 ≤ y ≤ 0.2) studied by neutron diffractiontextNew insight on cubic–tetragonal–monoclinic phase transitions in ZrO2: ab initio study and symmetry analysis
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A theoretical study of phase transitions in ZrO2 is presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Evarestov and Kitaevdoi:10.1107/S1600576716011547International Union of CrystallographyA theoretical study of phase transitions in ZrO2 is presented.enPHASE TRANSITIONS; GROUP THEORY; AB INITIO CALCULATIONS; METAL DIOXIDESA theoretical study of phase transitions in ZrO2 is presented.text/htmlNew insight on cubic–tetragonal–monoclinic phase transitions in ZrO2: ab initio study and symmetry analysistextEfficient computation of the scattering intensity from systems of nonspherical particles
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The authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Persson and Bergenholtzdoi:10.1107/S1600576716011481International Union of CrystallographyThe authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.enSMALL-ANGLE SCATTERING; FORM FACTOR AMPLITUDE; NUMERICAL ALGORITHMS; MONTE CARLOThe authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.text/htmlEfficient computation of the scattering intensity from systems of nonspherical particlestextAn advanced three-dimensional RHEED mapping approach to the diffraction study of Co/MnF2/CaF2/Si(001) epitaxial heterostructures
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An advanced three-dimensional mapping approach to reflection high-energy electron diffraction (RHEED) is discussed in detail and applied to study epitaxially grown magnetically ordered Co/MnF2/CaF2/Si(001) heterostructures.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767S. M. Suturin et al.doi:10.1107/S1600576716011407International Union of CrystallographyAn advanced three-dimensional mapping approach to reflection high-energy electron diffraction (RHEED) is discussed in detail and applied to study epitaxially grown magnetically ordered Co/MnF2/CaF2/Si(001) heterostructures.enREFLECTION HIGH-ENERGY ELECTRON DIFFRACTION; X-RAY DIFFRACTION; THREE-DIMENSIONAL MAPPING; EPITAXIAL GROWTH; FLUORIDES ON SILICONAn advanced three-dimensional mapping approach to reflection high-energy electron diffraction (RHEED) is discussed in detail and applied to study epitaxially grown magnetically ordered Co/MnF2/CaF2/Si(001) heterostructures.text/htmlAn advanced three-dimensional RHEED mapping approach to the diffraction study of Co/MnF2/CaF2/Si(001) epitaxial heterostructurestextAccelerating k-nearest-neighbor searches
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An accelerated algorithm is presented for locating k points closest to a probe point, with application to searching for lattices closest to a given experimental cell.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Bernstein and Andrewsdoi:10.1107/S1600576716011353International Union of CrystallographyAn accelerated algorithm is presented for locating k points closest to a probe point, with application to searching for lattices closest to a given experimental cell.enK-NEAREST-NEIGHBOR SEARCH; NEARTREE DATA STRUCTURE; SEARCH ACCELERATION; COMPUTATIONAL CHALLENGES; DATA MININGAn accelerated algorithm is presented for locating k points closest to a probe point, with application to searching for lattices closest to a given experimental cell.text/htmlAccelerating k-nearest-neighbor searchestextRefinement of cryo-EM structures using scattering factors of charged atoms
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This article reports a suitable refinement of atomic models with charges against cryo-electron microscopy (cryo-EM) maps using a new package, ScatCurve.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Yonekura and Maki-Yonekuradoi:10.1107/S1600576716011274International Union of CrystallographyThis article reports a suitable refinement of atomic models with charges against cryo-electron microscopy (cryo-EM) maps using a new package, ScatCurve.enELECTRON SCATTERING FACTORS; ELECTRON THREE-DIMENSIONAL CRYSTALLOGRAPHY; SINGLE-PARTICLE ANALYSISThis article reports a suitable refinement of atomic models with charges against cryo-electron microscopy (cryo-EM) maps using a new package, ScatCurve.text/htmlRefinement of cryo-EM structures using scattering factors of charged atomstextUS-SOMO HPLC-SAXS module: dealing with capillary fouling and extraction of pure component patterns from poorly resolved SEC-SAXS data
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The US-SOMO HPLC-SAXS (high-performance liquid chromatography coupled with small-angle X-ray scattering) module is an advanced tool for the comprehensive analysis of SEC-SAXS (size-exclusion chromatography coupled with SAXS) data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping skewed peaks into pure components.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Emre Brookes et al.doi:10.1107/S1600576716011201International Union of CrystallographyThe US-SOMO HPLC-SAXS (high-performance liquid chromatography coupled with small-angle X-ray scattering) module is an advanced tool for the comprehensive analysis of SEC-SAXS (size-exclusion chromatography coupled with SAXS) data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping skewed peaks into pure components.enPOORLY RESOLVED CHROMATOGRAPHIC PEAKS; ASYMMETRIC MODIFIED GAUSSIAN DECOMPOSITION; MULTI-RESOLUTION MODELING; ALDOLASE SUPRAMOLECULAR COMPLEXES; P-VALUE ANALYSIS; CORMAP ANALYSIS; US-SOMO HPLC-SAXS MODULEThe US-SOMO HPLC-SAXS (high-performance liquid chromatography coupled with small-angle X-ray scattering) module is an advanced tool for the comprehensive analysis of SEC-SAXS (size-exclusion chromatography coupled with SAXS) data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping skewed peaks into pure components.text/htmlUS-SOMO HPLC-SAXS module: dealing with capillary fouling and extraction of pure component patterns from poorly resolved SEC-SAXS datatextThe new neutron grating interferometer at the ANTARES beamline: design, principles and applications
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In this paper the principles, design and applications of the new neutron grating interferometry (nGI) setup at the Heinz Maier-Leibnitz Zentrum are presented. The dark-field contrast modality of the setup allows one to obtain spatially resolved information about the microstructure of a sample. In this way, nGI closes the gap between neutron imaging and small-angle neutron scattering.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Tommy Reimann et al.doi:10.1107/S1600576716011080International Union of CrystallographyIn this paper the principles, design and applications of the new neutron grating interferometry (nGI) setup at the Heinz Maier-Leibnitz Zentrum are presented. The dark-field contrast modality of the setup allows one to obtain spatially resolved information about the microstructure of a sample. In this way, nGI closes the gap between neutron imaging and small-angle neutron scattering.enNEUTRON RADIOGRAPHY; NEUTRON IMAGING; NEUTRON GRATING INTERFEROMETRY; NEUTRON DARK-FIELD IMAGING; SMALL-ANGLE NEUTRON SCATTERING; ULTRA-SMALL-ANGLE NEUTRON SCATTERINGIn this paper the principles, design and applications of the new neutron grating interferometry (nGI) setup at the Heinz Maier-Leibnitz Zentrum are presented. The dark-field contrast modality of the setup allows one to obtain spatially resolved information about the microstructure of a sample. In this way, nGI closes the gap between neutron imaging and small-angle neutron scattering.text/htmlThe new neutron grating interferometer at the ANTARES beamline: design, principles and applicationstextSPICA: stereographic projection for interactive crystallographic analysis
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SPICA provides fully interactive operations for stereographic analysis and beyond. It also includes various modules for essential crystallographic calculations.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767X.-Z. Lidoi:10.1107/S1600576716011109International Union of CrystallographySPICA provides fully interactive operations for stereographic analysis and beyond. It also includes various modules for essential crystallographic calculations.enSTEREOGRAPHIC PROJECTION; ORIENTATION RELATIONSHIPS; KIKUCHI MAPS; SELECTED-AREA ELECTRON DIFFRACTION; COMPUTER PROGRAMSSPICA provides fully interactive operations for stereographic analysis and beyond. It also includes various modules for essential crystallographic calculations.text/htmlSPICA: stereographic projection for interactive crystallographic analysistextGas-sensitive biological crystals processed in pressurized oxygen and krypton atmospheres: deciphering gas channels in proteins using a novel `soak-and-freeze' methodology
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A novel cryogenic gas pressure cell has been designed for structural studies of enzymes requiring gaseous substrates. The proof of principle is demonstrated for test crystals. The pressure cell has been designed for the study of O2-sensitive proteins to reveal pores, channels and reactive centres, and thus to decipher O2 traffic in proteins.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Bénédicte Lafumat et al.doi:10.1107/S1600576716010992International Union of CrystallographyA novel cryogenic gas pressure cell has been designed for structural studies of enzymes requiring gaseous substrates. The proof of principle is demonstrated for test crystals. The pressure cell has been designed for the study of O2-sensitive proteins to reveal pores, channels and reactive centres, and thus to decipher O2 traffic in proteins.enOXYGEN-SENSITIVE PROTEINS; GAS PRESSURE CELLS; PROTEIN CRYSTALLOGRAPHY; OXYGEN PATHWAYS; NOBLE GASESA novel cryogenic gas pressure cell has been designed for structural studies of enzymes requiring gaseous substrates. The proof of principle is demonstrated for test crystals. The pressure cell has been designed for the study of O2-sensitive proteins to reveal pores, channels and reactive centres, and thus to decipher O2 traffic in proteins.text/htmlGas-sensitive biological crystals processed in pressurized oxygen and krypton atmospheres: deciphering gas channels in proteins using a novel `soak-and-freeze' methodologytextGuinier peak analysis for visual and automated inspection of small-angle X-ray scattering data
http://journals.iucr.org/j/services/forthcoming.html#vg5047
Guinier peak analysis (GPA), derived from the Guinier approximation, transforms the Guinier region of small-angle X-ray scattering data into a characteristic peak that verifies the existence of the Guinier region in the data. Deviation of the Guinier peak position in dimensionless GPA plots can be a useful addition to sample characterization and parameter validation protocols.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Christopher D. Putnamdoi:10.1107/S1600576716010906International Union of CrystallographyGuinier peak analysis (GPA), derived from the Guinier approximation, transforms the Guinier region of small-angle X-ray scattering data into a characteristic peak that verifies the existence of the Guinier region in the data. Deviation of the Guinier peak position in dimensionless GPA plots can be a useful addition to sample characterization and parameter validation protocols.enSMALL-ANGLE X-RAY SCATTERING; SAMPLE CHARACTERIZATION; GUINIER ANALYSIS; GUINIER PEAK ANALYSIS; ELONGATION RATIOGuinier peak analysis (GPA), derived from the Guinier approximation, transforms the Guinier region of small-angle X-ray scattering data into a characteristic peak that verifies the existence of the Guinier region in the data. Deviation of the Guinier peak position in dimensionless GPA plots can be a useful addition to sample characterization and parameter validation protocols.text/htmlGuinier peak analysis for visual and automated inspection of small-angle X-ray scattering datatextDesign and performance of a novel neutron powder diffractometer: PEARL at TU Delft
http://journals.iucr.org/j/services/forthcoming.html#fs5138
This manuscript describes the novel neutron powder diffractometer PEARL at Delft University of Technology and shows the first experimental results.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767L. van Eijck et al.doi:10.1107/S160057671601089XInternational Union of CrystallographyThis manuscript describes the novel neutron powder diffractometer PEARL at Delft University of Technology and shows the first experimental results.enNEUTRON POWDER DIFFRACTION; NEUTRON POWDER DIFFRACTOMETERSThis manuscript describes the novel neutron powder diffractometer PEARL at Delft University of Technology and shows the first experimental results.text/htmlDesign and performance of a novel neutron powder diffractometer: PEARL at TU DelfttextA new method of calculating planar density: the position-duplication-number method
http://journals.iucr.org/j/services/forthcoming.html#ks5511
A new position-duplication-number method of calculating planar density is proposed. The new method does not require any auxiliary illustration.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Quncheng Fandoi:10.1107/S1600576716010827International Union of CrystallographyA new position-duplication-number method of calculating planar density is proposed. The new method does not require any auxiliary illustration.enPLANAR DENSITY CALCULATION; POSITION-DUPLICATION-NUMBER METHOD; PLANAR DENSITIES; SIO2A new position-duplication-number method of calculating planar density is proposed. The new method does not require any auxiliary illustration.text/htmlA new method of calculating planar density: the position-duplication-number methodtextMechanisms of void shrinkage in aluminium
http://journals.iucr.org/j/services/forthcoming.html#ks5509
The shrinkage of voids in aluminium through in situ annealing is imaged in a transmission electron microscope. It is found that voids first shrink anisotropically from a non-equilibrium to an equilibrium shape and then shrink while maintaining their equilibrium shape until they collapse. It is also observed that shrinkage is quantized, taking place one atomic layer and one void facet at a time.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Zezhong Zhang et al.doi:10.1107/S1600576716010657International Union of CrystallographyThe shrinkage of voids in aluminium through in situ annealing is imaged in a transmission electron microscope. It is found that voids first shrink anisotropically from a non-equilibrium to an equilibrium shape and then shrink while maintaining their equilibrium shape until they collapse. It is also observed that shrinkage is quantized, taking place one atomic layer and one void facet at a time.enNANOVOIDS; TRANSMISSION ELECTRON MICROSCOPY (TEM); VACANCIES; DIFFUSION; ALUMINIUMThe shrinkage of voids in aluminium through in situ annealing is imaged in a transmission electron microscope. It is found that voids first shrink anisotropically from a non-equilibrium to an equilibrium shape and then shrink while maintaining their equilibrium shape until they collapse. It is also observed that shrinkage is quantized, taking place one atomic layer and one void facet at a time.text/htmlMechanisms of void shrinkage in aluminiumtextConstruction of a quartz spherical analyzer: application to high-resolution analysis of the Ni Kα emission spectrum
http://journals.iucr.org/j/services/forthcoming.html#vh5051
The construction of an α-quartz spherical analyzer and its application to a high-resolution measurement of the Kα1,2 X-ray emission lines of Ni are presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Marcelo Goncalves Honnicke et al.doi:10.1107/S1600576716010633International Union of CrystallographyThe construction of an α-quartz spherical analyzer and its application to a high-resolution measurement of the Kα1,2 X-ray emission lines of Ni are presented.enSPHERICAL ANALYZERS; X-RAY EMISSION SPECTROSCOPY; INELASTIC X-RAY SCATTERING; X-RAY OPTICS; QUARTZ CRYSTALSThe construction of an α-quartz spherical analyzer and its application to a high-resolution measurement of the Kα1,2 X-ray emission lines of Ni are presented.text/htmlConstruction of a quartz spherical analyzer: application to high-resolution analysis of the Ni Kα emission spectrumtextRealization of two-dimensional anomalous small-angle scattering of Al alloys at the K absorption edge of Al
http://journals.iucr.org/j/services/forthcoming.html#ks5520
Anomalous small-angle scattering measurements at the K absorption edge of Al for alumina powder and Al–Zn alloy foil have been demonstrated using a CCD detector. The change in the scattering intensity agreed with the expected contrast.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Hiroshi Okuda et al.doi:10.1107/S1600576716010669International Union of CrystallographyAnomalous small-angle scattering measurements at the K absorption edge of Al for alumina powder and Al–Zn alloy foil have been demonstrated using a CCD detector. The change in the scattering intensity agreed with the expected contrast.enANOMALOUS SMALL-ANGLE SCATTERING; SOFT (TENDER) X-RAYS; AL ABSORPTION EDGEAnomalous small-angle scattering measurements at the K absorption edge of Al for alumina powder and Al–Zn alloy foil have been demonstrated using a CCD detector. The change in the scattering intensity agreed with the expected contrast.text/htmlRealization of two-dimensional anomalous small-angle scattering of Al alloys at the K absorption edge of AltextCation distribution and magnetic structure of M-type BaTiMnFe10O19 examined by synchrotron X-ray and neutron studies
http://journals.iucr.org/j/services/forthcoming.html#rg5110
Combinational studies of synchrotron X-rays and neutrons have been performed to determine the site occupancy, valence state and magnetic structure of M-type BaTiMnFe10O19.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Maki Okube et al.doi:10.1107/S1600576716010591International Union of CrystallographyCombinational studies of synchrotron X-rays and neutrons have been performed to determine the site occupancy, valence state and magnetic structure of M-type BaTiMnFe10O19.enCATION DISTRIBUTION; RESONANT SCATTERING; XMCD; XANES; BA FERRITES; NEUTRON POWDER DIFFRACTIONCombinational studies of synchrotron X-rays and neutrons have been performed to determine the site occupancy, valence state and magnetic structure of M-type BaTiMnFe10O19.text/htmlCation distribution and magnetic structure of M-type BaTiMnFe10O19 examined by synchrotron X-ray and neutron studiestextA new method for quantitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical compositions of individual phases
http://journals.iucr.org/j/services/forthcoming.html#to5147
A new method for the quantitative phase analysis of multi-component polycrystalline materials using the X-ray powder diffraction technique is proposed. The method can derive weight fractions from single-measurement integrated intensity datasets for individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structural parameter is required.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Hideo Torayadoi:10.1107/S1600576716010451International Union of CrystallographyA new method for the quantitative phase analysis of multi-component polycrystalline materials using the X-ray powder diffraction technique is proposed. The method can derive weight fractions from single-measurement integrated intensity datasets for individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structural parameter is required.enX-RAY POWDER DIFFRACTION; QUANTITATIVE PHASE ANALYSIS; DIRECT DERIVATION; INTENSITY-COMPOSITION FORMULAA new method for the quantitative phase analysis of multi-component polycrystalline materials using the X-ray powder diffraction technique is proposed. The method can derive weight fractions from single-measurement integrated intensity datasets for individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structural parameter is required.text/htmlA new method for quantitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical compositions of individual phasestextLattice strain and tilt mapping in stressed Ge microstructures using X-ray Laue micro-diffraction and rainbow filtering
http://journals.iucr.org/j/services/forthcoming.html#vh5056
The lattice tilts and full strain tensor are measured in Ge micro-devices under uniaxial or biaxial stress using standard and rainbow-filtered Laue micro-diffraction. Maps with sub-micrometre resolution of the strain tensor components are in very good agreement with finite element simulations.Copyright (c) 2016 International Union of Crystallographyurn:issn:1600-5767Samuel Tardif et al.doi:10.1107/S1600576716010347International Union of CrystallographyThe lattice tilts and full strain tensor are measured in Ge micro-devices under uniaxial or biaxial stress using standard and rainbow-filtered Laue micro-diffraction. Maps with sub-micrometre resolution of the strain tensor components are in very good agreement with finite element simulations.enLAUE MICRO-DIFFRACTION; RAINBOW-FILTERED MICRO-DIFFRACTION; STRAIN MAPPING; GE MICRO-DEVICESThe lattice tilts and full strain tensor are measured in Ge micro-devices under uniaxial or biaxial stress using standard and rainbow-filtered Laue micro-diffraction. Maps with sub-micrometre resolution of the strain tensor components are in very good agreement with finite element simulations.text/htmlLattice strain and tilt mapping in stressed Ge microstructures using X-ray Laue micro-diffraction and rainbow filteringtext