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) 2022 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttps://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) 2022 International Union of Crystallographyurn:issn:0021-8898Forthcoming article in Journal of Applied Crystallographyhttp://journals.iucr.org/logos/rss10j.gif
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Still imageAspherical atom refinements on X-ray data of diverse structures including disorder and COF systems: a time–accuracy trade-off
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It is now possible to integrate the transferable aspherical atom model (TAAM) with NoSpherA2 and perform the refinement on X-ray diffraction data of disordered, twinned, co-crystal, COF [covalent organic frameworks] and metal–salt structures in a quick[short period of] time. A new hybrid refinement allowing a combination of independent atom model, Hirshfeld atom refinement and TAAM in one structure refinement is introduced to benefit from the advantages of each method.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Kunal Kumar Jha et al.doi:10.1107/S1600576722010883International Union of CrystallographyIt is now possible to integrate the transferable aspherical atom model (TAAM) with NoSpherA2 and perform the refinement on X-ray diffraction data of disordered, twinned, co-crystal, COF [covalent organic frameworks] and metal–salt structures in a quick[short period of] time. A new hybrid refinement allowing a combination of independent atom model, Hirshfeld atom refinement and TAAM in one structure refinement is introduced to benefit from the advantages of each method.enQUANTUM CRYSTALLOGRAPHY; ASPHERICAL ATOM REFINEMENT; TRANSFERABLE ASPHERICAL ATOM MODEL (TAAM); MATTS; HIRSHFELD ATOM REFINEMENT (HAR); NOSPHERA2; DISORDER; STRUCTURE REFINEMENTIt is now possible to integrate the transferable aspherical atom model (TAAM) with NoSpherA2 and perform the refinement on X-ray diffraction data of disordered, twinned, co-crystal, COF [covalent organic frameworks] and metal–salt structures in a quick[short period of] time. A new hybrid refinement allowing a combination of independent atom model, Hirshfeld atom refinement and TAAM in one structure refinement is introduced to benefit from the advantages of each method.text/htmlAspherical atom refinements on X-ray data of diverse structures including disorder and COF systems: a time–accuracy trade-offtextSpatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactor
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The performance of the Spatz neutron reflectometer is demonstrated. It has a variable wavelength resolution to suit experimental needs for reflectometry at air–solid and solid–liquid interfaces.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Anton Le Brun et al.doi:10.1107/S160057672201086XInternational Union of CrystallographyThe performance of the Spatz neutron reflectometer is demonstrated. It has a variable wavelength resolution to suit experimental needs for reflectometry at air–solid and solid–liquid interfaces.enNEUTRON REFLECTOMETRY; INSTRUMENT COMMISSIONING; SURFACES; INTERFACES; TIME OF FLIGHTThe performance of the Spatz neutron reflectometer is demonstrated. It has a variable wavelength resolution to suit experimental needs for reflectometry at air–solid and solid–liquid interfaces.text/htmlSpatz: the time-of-flight neutron reflectometer with vertical sample geometry at the OPAL research reactortextA phase retrieval framework based on the multigrid method to alleviate the twin-image problem
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A methodological framework for iterative projection algorithms called the half-cycle multigrid alleviates the twin-image problem in phase retrieval for coherent diffraction imaging using the multigrid method.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Jiyang Ou et al.doi:10.1107/S1600576722010792International Union of CrystallographyA methodological framework for iterative projection algorithms called the half-cycle multigrid alleviates the twin-image problem in phase retrieval for coherent diffraction imaging using the multigrid method.enCOHERENT DIFFRACTION IMAGING; PHASE RETRIEVAL; IMAGE RECONSTRUCTION; TWIN-IMAGE PROBLEM; MULTIGRID METHODSA methodological framework for iterative projection algorithms called the half-cycle multigrid alleviates the twin-image problem in phase retrieval for coherent diffraction imaging using the multigrid method.text/htmlA phase retrieval framework based on the multigrid method to alleviate the twin-image problemtextSmall-angle neutron scattering of long-wavelength magnetic modulations in reduced sample dimensionsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.
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Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767G. L. Causer et al.doi:10.1107/S1600576722010755International Union of CrystallographyenMAGNETIC SMALL-ANGLE NEUTRON SCATTERING; SANS; LONG-WAVELENGTH MAGNETIC MODULATIONS; THIN FILMStext/htmlSmall-angle neutron scattering of long-wavelength magnetic modulations in reduced sample dimensionsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.textA method for pole figure measurements via a dynamic segmented spiral scheme
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A new method for pole figure measurement is described, entitled a dynamic segmented spiral scheme. This scheme provides a promising alternative to conventional methods of simultaneous texture and phase fraction measurement.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Surya Chandramouleeswaran et al.doi:10.1107/S1600576722010718International Union of CrystallographyA new method for pole figure measurement is described, entitled a dynamic segmented spiral scheme. This scheme provides a promising alternative to conventional methods of simultaneous texture and phase fraction measurement.enPOLE FIGURES; PHASE FRACTION; NEUTRON DIFFRACTION; ORIENTATION DISTRIBUTION FUNCTION; COMPUTATIONAL MATERIALS SCIENCEA new method for pole figure measurement is described, entitled a dynamic segmented spiral scheme. This scheme provides a promising alternative to conventional methods of simultaneous texture and phase fraction measurement.text/htmlA method for pole figure measurements via a dynamic segmented spiral schemetextKinematic scattering by nanocrystals
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This work compares various formulations which describe diffraction from ultra-thin single-crystal films and shows that, for this thickness range, several implicit assumptions in these formulations are no longer satisfied. This bears important consequences for the analysis of diffraction patterns from nanocrystals. ***THIS PAPER IS NOW READY FOR 3B2 - ADEPT EDITED, ARTWORK DONE]***Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Thomas and Noyandoi:10.1107/S160057672201069XInternational Union of CrystallographyThis work compares various formulations which describe diffraction from ultra-thin single-crystal films and shows that, for this thickness range, several implicit assumptions in these formulations are no longer satisfied. This bears important consequences for the analysis of diffraction patterns from nanocrystals. ***THIS PAPER IS NOW READY FOR 3B2 - ADEPT EDITED, ARTWORK DONE]***enX-RAY DIFFRACTION; NANOCRYSTALS; KINEMATIC SCATTERINGThis work compares various formulations which describe diffraction from ultra-thin single-crystal films and shows that, for this thickness range, several implicit assumptions in these formulations are no longer satisfied. This bears important consequences for the analysis of diffraction patterns from nanocrystals. ***THIS PAPER IS NOW READY FOR 3B2 - ADEPT EDITED, ARTWORK DONE]***text/htmlKinematic scattering by nanocrystalstextThe Knowledge Machine: How an Unreasonable Idea Created Modern Science. By Michael Strevens. Penguin, 2022. Pp. 368. Price GBP 7.99 (Kindle), GBP 9.95 (paperback). ISBN 9780141981260.
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Book review.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767John R. Helliwelldoi:10.1107/S1600576722010275International Union of CrystallographyBook review.enBOOK REVIEWS; HISTORY OF SCIENCE; PHILOSOPHY OF SCIENCEBook review.text/htmlThe Knowledge Machine: How an Unreasonable Idea Created Modern Science. By Michael Strevens. Penguin, 2022. Pp. 368. Price GBP 7.99 (Kindle), GBP 9.95 (paperback). ISBN 9780141981260.textMultiscale magnetization in cobalt-doped ferrite nanocubes
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A set of cuboidal cobalt ferrite nanoparticles with exceptionally high crystallinity is presented, expressed by homogeneous magnetization with negligible surface-near spin disorder as observed by magnetic small-angle neutron scattering.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Dominika Zákutná et al.doi:10.1107/S1600576722010287International Union of CrystallographyA set of cuboidal cobalt ferrite nanoparticles with exceptionally high crystallinity is presented, expressed by homogeneous magnetization with negligible surface-near spin disorder as observed by magnetic small-angle neutron scattering.enMAGNETIC SMALL-ANGLE NEUTRON SCATTERING; NANOPARTICLES; FERRITE; COERCIVITY; MOSSBAUER SPECTROSCOPY; SURFACE-NEAR SPIN DISORDERA set of cuboidal cobalt ferrite nanoparticles with exceptionally high crystallinity is presented, expressed by homogeneous magnetization with negligible surface-near spin disorder as observed by magnetic small-angle neutron scattering.text/htmlMultiscale magnetization in cobalt-doped ferrite nanocubestextReconstruction algorithms for grain mapping by laboratory X-ray diffraction contrast tomography
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Grain reconstruction methods based on both forward and back calculations have been developed for laboratory-based diffraction contrast tomography. These methods are computationally efficient and can give good orientation and spatial accuracies, and the code is made open source.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Haixing Fang et al.doi:10.1107/S1600576722010214International Union of CrystallographyGrain reconstruction methods based on both forward and back calculations have been developed for laboratory-based diffraction contrast tomography. These methods are computationally efficient and can give good orientation and spatial accuracies, and the code is made open source.enDIFFRACTION CONTRAST TOMOGRAPHY; GRAIN MAPPING; RECONSTRUCTION ALGORITHMS; 3D IMAGING; FORWARD AND BACK CALCULATIONSGrain reconstruction methods based on both forward and back calculations have been developed for laboratory-based diffraction contrast tomography. These methods are computationally efficient and can give good orientation and spatial accuracies, and the code is made open source.text/htmlReconstruction algorithms for grain mapping by laboratory X-ray diffraction contrast tomographytextShape-induced superstructure formation in concentrated ferrofluids under applied magnetic fieldsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.
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In-field small-angle neutron scattering reveals superstructure formation in a concentrated dispersion of spherical and cuboidal iron oxide nanoparticles.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Philipp Bender et al.doi:10.1107/S1600576722010093International Union of CrystallographyIn-field small-angle neutron scattering reveals superstructure formation in a concentrated dispersion of spherical and cuboidal iron oxide nanoparticles.enFERROFLUIDS; NANOCUBES; DIPOLAR INTERACTIONS; MAGNETIC SANSIn-field small-angle neutron scattering reveals superstructure formation in a concentrated dispersion of spherical and cuboidal iron oxide nanoparticles.text/htmlShape-induced superstructure formation in concentrated ferrofluids under applied magnetic fieldsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.textOptimization strategies and artifacts of time-involved small-angle neutron scattering experimentsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.
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This article reviews the opportunities and limitations of time-involved small-angle neutron scattering experiments, with the typical artifacts of the recorded data illustrated by virtue of the response of the skyrmion lattice in MnSi under periodic changes of the direction of the stabilizing field.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Denis Mettus et al.doi:10.1107/S1600576722009931International Union of CrystallographyThis article reviews the opportunities and limitations of time-involved small-angle neutron scattering experiments, with the typical artifacts of the recorded data illustrated by virtue of the response of the skyrmion lattice in MnSi under periodic changes of the direction of the stabilizing field.enSMALL-ANGLE NEUTRON SCATTERING; SKYRMION; TISANEThis article reviews the opportunities and limitations of time-involved small-angle neutron scattering experiments, with the typical artifacts of the recorded data illustrated by virtue of the response of the skyrmion lattice in MnSi under periodic changes of the direction of the stabilizing field.text/htmlOptimization strategies and artifacts of time-involved small-angle neutron scattering experimentsThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.textSmall-angle X-ray microdiffraction from fibrils embedded in tissue thin sections
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The availability of micro- and nano-X-ray beams makes measurement of scattering from very small volumes possible, opening possibilities for deriving in situ structural information on fibrillar constituents in complex materials and tissues. This work outlines a set of strategies for confronting major technical obstacles to extract useful structural information from scattering derived from these samples.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Prakash Nepal et al.doi:10.1107/S1600576722009955International Union of CrystallographyThe availability of micro- and nano-X-ray beams makes measurement of scattering from very small volumes possible, opening possibilities for deriving in situ structural information on fibrillar constituents in complex materials and tissues. This work outlines a set of strategies for confronting major technical obstacles to extract useful structural information from scattering derived from these samples.enSMALL-ANGLE X-RAY SCATTERING; SAXS; SCANNING MICRODIFFRACTION; AMYLOIDS; ALZHEIMER'S DISEASEThe availability of micro- and nano-X-ray beams makes measurement of scattering from very small volumes possible, opening possibilities for deriving in situ structural information on fibrillar constituents in complex materials and tissues. This work outlines a set of strategies for confronting major technical obstacles to extract useful structural information from scattering derived from these samples.text/htmlSmall-angle X-ray microdiffraction from fibrils embedded in tissue thin sectionstextPreparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffraction
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A method for performing accurate quantitative phase analysis using X-ray powder diffraction of pyrite concentrate mineral samples from the Thackaringa mine has been devised. The sample preparation optimization process is described. Grain size reduction suitable for analysis by the Rietveld method was achieved using ball milling.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Hamish McDougall et al.doi:10.1107/S1600576722009888International Union of CrystallographyA method for performing accurate quantitative phase analysis using X-ray powder diffraction of pyrite concentrate mineral samples from the Thackaringa mine has been devised. The sample preparation optimization process is described. Grain size reduction suitable for analysis by the Rietveld method was achieved using ball milling.enX-RAY DIFFRACTION; QUANTITATIVE PHASE ANALYSIS; PYRITE MINERAL; SAMPLE PREPARATIONA method for performing accurate quantitative phase analysis using X-ray powder diffraction of pyrite concentrate mineral samples from the Thackaringa mine has been devised. The sample preparation optimization process is described. Grain size reduction suitable for analysis by the Rietveld method was achieved using ball milling.text/htmlPreparation of pyrite concentrate powder from the Thackaringa mine for quantitative phase analysis using X-ray diffractiontextProgressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity
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Evaluating crystal structure packings using coordinate root-mean-square deviation (RMSD) for N molecules (or N asymmetric units) in a reproducible manner requires metrics to describe the shape of the compared molecular clusters to account for alternative approaches used to prioritize selection of molecules. Described here is a fast algorithm called Progressive Alignment of Crystals (PAC) to evaluate crystal packing similarity using coordinate RMSD and introducing the radius of gyration as a metric to quantify the shape of the superimposed clusters.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Aaron J. Nessler et al.doi:10.1107/S1600576722009670International Union of CrystallographyEvaluating crystal structure packings using coordinate root-mean-square deviation (RMSD) for N molecules (or N asymmetric units) in a reproducible manner requires metrics to describe the shape of the compared molecular clusters to account for alternative approaches used to prioritize selection of molecules. Described here is a fast algorithm called Progressive Alignment of Crystals (PAC) to evaluate crystal packing similarity using coordinate RMSD and introducing the radius of gyration as a metric to quantify the shape of the superimposed clusters.enSTRUCTURE COMPARISON; CRYSTAL PACKING; CRYSTAL STRUCTURE PREDICTION; RADIUS OF GYRATION; MPI PARALLELIZATIONEvaluating crystal structure packings using coordinate root-mean-square deviation (RMSD) for N molecules (or N asymmetric units) in a reproducible manner requires metrics to describe the shape of the compared molecular clusters to account for alternative approaches used to prioritize selection of molecules. Described here is a fast algorithm called Progressive Alignment of Crystals (PAC) to evaluate crystal packing similarity using coordinate RMSD and introducing the radius of gyration as a metric to quantify the shape of the superimposed clusters.text/htmlProgressive alignment of crystals: reproducible and efficient assessment of crystal structure similaritytextEfficient data reduction for time-of-flight neutron scattering experiments on single crystals
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In neutron scattering experiments, data sets with different statistical significance are collected. A new method is presented to efficiently calculate the weights of single-crystal time-of-flight measurements, and to add together the various contributions.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Andrei T. Savici et al.doi:10.1107/S1600576722009645International Union of CrystallographyIn neutron scattering experiments, data sets with different statistical significance are collected. A new method is presented to efficiently calculate the weights of single-crystal time-of-flight measurements, and to add together the various contributions.enTIME-OF-FLIGHT NEUTRON SCATTERING; ALGORITHMS; SINGLE CRYSTALSIn neutron scattering experiments, data sets with different statistical significance are collected. A new method is presented to efficiently calculate the weights of single-crystal time-of-flight measurements, and to add together the various contributions.text/htmlEfficient data reduction for time-of-flight neutron scattering experiments on single crystalstextExtending MIEZE spectroscopy towards thermal wavelengths
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A modulation of intensity with zero effort (MIEZE) setup is proposed for high-resolution neutron spectroscopy at momentum transfers up to 3 Å−1, energy transfers up to 20 meV and an energy resolution in the microelectronvolt range using both thermal and cold neutrons.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Johanna K. Jochum et al.doi:10.1107/S1600576722009505International Union of CrystallographyA modulation of intensity with zero effort (MIEZE) setup is proposed for high-resolution neutron spectroscopy at momentum transfers up to 3 Å−1, energy transfers up to 20 meV and an energy resolution in the microelectronvolt range using both thermal and cold neutrons.enNEUTRON RESONANT SPIN ECHO; MIEZE; QUASIELASTIC SCATTERING; THERMAL NEUTRONSA modulation of intensity with zero effort (MIEZE) setup is proposed for high-resolution neutron spectroscopy at momentum transfers up to 3 Å−1, energy transfers up to 20 meV and an energy resolution in the microelectronvolt range using both thermal and cold neutrons.text/htmlExtending MIEZE spectroscopy towards thermal wavelengthstextStabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO3) via A- (Ca2+/Sr2+/Ba2+) and B-site (Ti4+) cationic radius ratio (RA/RB)
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This study establishes the structure–property correlation that eases the initial optimization process for various alkaline-earth-metal-based perovskites.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Anuvrat Tripathi et al.doi:10.1107/S1600576722009414International Union of CrystallographyThis study establishes the structure–property correlation that eases the initial optimization process for various alkaline-earth-metal-based perovskites.enFERROELECTRICS; ALKALINE EARTH METALS; PEROVSKITES; OCTAHEDRAL ROTATIONS; SYMMETRY MODE ANALYSIS; SUPERLATTICE REFLECTIONSThis study establishes the structure–property correlation that eases the initial optimization process for various alkaline-earth-metal-based perovskites.text/htmlStabilizing ferroelectricity in alkaline-earth-metal-based perovskites (ABO3) via A- (Ca2+/Sr2+/Ba2+) and B-site (Ti4+) cationic radius ratio (RA/RB)textA reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensitiesThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.
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Small-angle neutron scattering and small-angle X-ray scattering are important experimental techniques for studying the behaviour and properties of materials on the nanoscale. This article describes a numerical algorithm that uses reverse Monte Carlo simulations to model scattering intensities observed on a two-dimensional small-angle scattering detector.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Lester C. Barnsley et al.doi:10.1107/S1600576722009219International Union of CrystallographySmall-angle neutron scattering and small-angle X-ray scattering are important experimental techniques for studying the behaviour and properties of materials on the nanoscale. This article describes a numerical algorithm that uses reverse Monte Carlo simulations to model scattering intensities observed on a two-dimensional small-angle scattering detector.enSMALL-ANGLE NEUTRON SCATTERING; SMALL-ANGLE X-RAY SCATTERING; MAGNETIC NANOPARTICLES; SUPERPARAMAGNETIC IRON OXIDE NANOPARTICLES; REVERSE MONTE CARLO SIMULATIONSSmall-angle neutron scattering and small-angle X-ray scattering are important experimental techniques for studying the behaviour and properties of materials on the nanoscale. This article describes a numerical algorithm that uses reverse Monte Carlo simulations to model scattering intensities observed on a two-dimensional small-angle scattering detector.text/htmlA reverse Monte Carlo algorithm to simulate two-dimensional small-angle scattering intensitiesThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.textModeling the partitioning of amphiphilic molecules and co-solvents in biomembranes
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Partitioning of small amphiphilic molecules into biomembranes and other lamellar structures induces structural changes and impacts the properties of the membrane. This work presents a model to describe the amount of co-solvent within the bilayer, its localization and the induced changes to the bilayer structure. The implementation of this model is shared as a fitting algorithm within SasView.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Luoxi Tan et al.doi:10.1107/S1600576722008998International Union of CrystallographyPartitioning of small amphiphilic molecules into biomembranes and other lamellar structures induces structural changes and impacts the properties of the membrane. This work presents a model to describe the amount of co-solvent within the bilayer, its localization and the induced changes to the bilayer structure. The implementation of this model is shared as a fitting algorithm within SasView.enSMALL-ANGLE NEUTRON SCATTERING; LIPIDS; BIOFUELS; ANESTHESIA; TETRAHYDROFURAN; THFPartitioning of small amphiphilic molecules into biomembranes and other lamellar structures induces structural changes and impacts the properties of the membrane. This work presents a model to describe the amount of co-solvent within the bilayer, its localization and the induced changes to the bilayer structure. The implementation of this model is shared as a fitting algorithm within SasView.text/htmlModeling the partitioning of amphiphilic molecules and co-solvents in biomembranestextMagnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations
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Based on the Landau–Lifshitz equation, atomistic simulations of the magnetic neutron scattering from inhomogeneously magnetized spherical nanoparticles with a strong surface anisotropy are carried out.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Michael P. Adams et al.doi:10.1107/S1600576722008949International Union of CrystallographyBased on the Landau–Lifshitz equation, atomistic simulations of the magnetic neutron scattering from inhomogeneously magnetized spherical nanoparticles with a strong surface anisotropy are carried out.enMAGNETIC NEUTRON SCATTERING; SMALL-ANGLE NEUTRON SCATTERING; MAGNETIC NANOPARTICLES; SURFACE ANISOTROPY; MICROMAGNETICSBased on the Landau–Lifshitz equation, atomistic simulations of the magnetic neutron scattering from inhomogeneously magnetized spherical nanoparticles with a strong surface anisotropy are carried out.text/htmlMagnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulationstextThree-dimensional model of a split-crystal X-ray and neutron interferometer
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The observation of neutron interference using a split-crystal interferometer opens the way to realizing interferometers with vast arm separation and length. Setting the design specifications requires a three-dimensional model of their operation. Also, the spatial coherence of the source affects the interference visibility. This paper presents a novel formalism to model crystal interferometers, operating with both coherent and partially coherent X-rays and neutrons, in three dimensions.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767C. P. Sasso et al.doi:10.1107/S1600576722008962International Union of CrystallographyThe observation of neutron interference using a split-crystal interferometer opens the way to realizing interferometers with vast arm separation and length. Setting the design specifications requires a three-dimensional model of their operation. Also, the spatial coherence of the source affects the interference visibility. This paper presents a novel formalism to model crystal interferometers, operating with both coherent and partially coherent X-rays and neutrons, in three dimensions.enDYNAMICAL THEORY OF X-RAY DIFFRACTION; SPLIT-CRYSTAL INTERFEROMETRY; CRYSTAL NEUTRON INTERFEROMETRY; CRYSTAL X-RAY INTERFEROMETRY; X-RAY COHERENCE; NEUTRON COHERENCEThe observation of neutron interference using a split-crystal interferometer opens the way to realizing interferometers with vast arm separation and length. Setting the design specifications requires a three-dimensional model of their operation. Also, the spatial coherence of the source affects the interference visibility. This paper presents a novel formalism to model crystal interferometers, operating with both coherent and partially coherent X-rays and neutrons, in three dimensions.text/htmlThree-dimensional model of a split-crystal X-ray and neutron interferometertextMagnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: analytical treatment
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The magnetization profile and the ensuing magnetic neutron scattering signal from an inhomogeneously magnetized spherical nanoparticle with Néel surface anisotropy are derived analytically.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Michael P. Adams et al.doi:10.1107/S1600576722008925International Union of CrystallographyThe magnetization profile and the ensuing magnetic neutron scattering signal from an inhomogeneously magnetized spherical nanoparticle with Néel surface anisotropy are derived analytically.enMAGNETIC NEUTRON SCATTERING; SMALL-ANGLE NEUTRON SCATTERING; MAGNETIC NANOPARTICLES; SURFACE ANISOTROPY; MICROMAGNETICSThe magnetization profile and the ensuing magnetic neutron scattering signal from an inhomogeneously magnetized spherical nanoparticle with Néel surface anisotropy are derived analytically.text/htmlMagnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: analytical treatmenttextElectron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysis
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Quantitative microstructural characterization of different nanocrystalline materials based on Rietveld refinement of electron diffraction patterns is presented to demonstrate the application of the methodology described in Part I [Sinha et al. (2022). J. Appl. Cryst. 55, 953–965].Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Ankur Sinha et al.doi:10.1107/S160057672200886XInternational Union of CrystallographyQuantitative microstructural characterization of different nanocrystalline materials based on Rietveld refinement of electron diffraction patterns is presented to demonstrate the application of the methodology described in Part I [Sinha et al. (2022). J. Appl. Cryst. 55, 953–965].enELECTRON DIFFRACTION; RIETVELD REFINEMENT; NANOCRYSTALLINE MATERIALSQuantitative microstructural characterization of different nanocrystalline materials based on Rietveld refinement of electron diffraction patterns is presented to demonstrate the application of the methodology described in Part I [Sinha et al. (2022). J. Appl. Cryst. 55, 953–965].text/htmlElectron diffraction characterization of nanocrystalline materials using a Rietveld-based approach. Part II. Application to microstructural analysistextOPUS: an easy way to push the limits of SANS instruments towards USANS
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There is a rapidly growing trend in the application of ultra-small-angle neutron scattering (USANS) across many different fields of research, as a stand-alone technique and in combination with small-angle neutron scattering (SANS). Implementation of USANS capability on pin-hole SANS instruments was investigated using neutron ray-tracing simulations, and the design and optimization of the USANS optics are presented.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Victor Martín Galvan Josa et al.doi:10.1107/S1600576722008834International Union of CrystallographyThere is a rapidly growing trend in the application of ultra-small-angle neutron scattering (USANS) across many different fields of research, as a stand-alone technique and in combination with small-angle neutron scattering (SANS). Implementation of USANS capability on pin-hole SANS instruments was investigated using neutron ray-tracing simulations, and the design and optimization of the USANS optics are presented.enULTRA-SMALL-ANGLE NEUTRON SCATTERING (USANS); PIN-HOLE SMALL-ANGLE NEUTRON SCATTERING (SANS); NEUTRON RAY TRACING; MCSTAS SIMULATIONS; NEUTRON LENSES; LOKI; D11There is a rapidly growing trend in the application of ultra-small-angle neutron scattering (USANS) across many different fields of research, as a stand-alone technique and in combination with small-angle neutron scattering (SANS). Implementation of USANS capability on pin-hole SANS instruments was investigated using neutron ray-tracing simulations, and the design and optimization of the USANS optics are presented.text/htmlOPUS: an easy way to push the limits of SANS instruments towards USANStextUnveiling the anisotropic fractal magnetic domain structure in bulk crystals of antiskyrmion host (Fe,Ni,Pd)3P by small-angle neutron scatteringThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.
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The anisotropic fractal magnetic domain structure in bulk single-crystal (Fe0.63Ni0.30Pd0.07)3P has been quantitatively characterized using small-angle neutron scattering.Copyright (c) 2022 International Union of Crystallographyurn:issn:1600-5767Kosuke Karube et al.doi:10.1107/S1600576722008561International Union of CrystallographyThe anisotropic fractal magnetic domain structure in bulk single-crystal (Fe0.63Ni0.30Pd0.07)3P has been quantitatively characterized using small-angle neutron scattering.enSMALL-ANGLE NEUTRON SCATTERING; FRACTALS; MAGNETIC DOMAINS; ANTISKYRMIONSThe anisotropic fractal magnetic domain structure in bulk single-crystal (Fe0.63Ni0.30Pd0.07)3P has been quantitatively characterized using small-angle neutron scattering.text/htmlUnveiling the anisotropic fractal magnetic domain structure in bulk crystals of antiskyrmion host (Fe,Ni,Pd)3P by small-angle neutron scatteringThis article is part of a virtual special issue on Magnetic small-angle neutron scattering – from nanoscale magnetism to long-range magnetic structures.text