Journal of Applied Crystallography最新文献_第6页

GenL: an extensible fitting program for Laue oscillations and whole-pattern fitting. 一个可扩展的劳厄振荡和全模式拟合程序。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-14 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002566

Anna L Ravensburg, Johan Bylin, Vassilios Kapaklis, Gunnar K Pálsson

{"title":"GenL: an extensible fitting program for Laue oscillations and whole-pattern fitting.","authors":"Anna L Ravensburg, Johan Bylin, Vassilios Kapaklis, Gunnar K Pálsson","doi":"10.1107/S1600576726002566","DOIUrl":"10.1107/S1600576726002566","url":null,"abstract":"GenL is a flexible program that can be used to simulate and/or fit X-ray reflectivity and X-ray diffraction data from epitaxial thin films exhibiting, for example, Laue oscillations. It utilizes differential evolution within a genetic algorithm for fitting data and uses a modular approach based on either the kinematic theory of diffraction or the dynamic theory. Effects of polarization, absorption and the Lorentz factor, as well as instrumental resolution and lattice vibrations, are taken into account. Useful parameters that can be extracted after fitting include atomic interplanar spacings, number of coherently scattering atomic planes, strain profiles along the film thickness and crystal roughness. The program has been developed in MATLAB and employs a graphical user interface. The deployment strategy is twofold, whereby the software can be obtained either in source code form and executed within the MATLAB environment or as a pre-compiled binary for those who prefer not to run it within MATLAB. Finally, GenL can be easily extended to simulate multilayered film systems, superlattices and films with atomic steps. The program is released under the GNU General Public License.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"968-977"},"PeriodicalIF":2.8,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224803/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic structure in the two-dimensional van der Waals ferromagnet Fe₃GaTe₂. 二维范德华铁磁体Fe3GaTe2的磁性结构。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-08 eCollection Date: 2026-06-01 DOI: 10.1107/S160057672600230X

Po-Chun Chang, Sabreen Hammouda, Yung-Hsiang Tung, Yishui Zhou, Iurii Kibalin, Bachir Ouladdiaf, Chao-Hung Du, Yixi Su

{"title":"Magnetic structure in the two-dimensional van der Waals ferromagnet Fe3GaTe2.","authors":"Po-Chun Chang, Sabreen Hammouda, Yung-Hsiang Tung, Yishui Zhou, Iurii Kibalin, Bachir Ouladdiaf, Chao-Hung Du, Yixi Su","doi":"10.1107/S160057672600230X","DOIUrl":"10.1107/S160057672600230X","url":null,"abstract":"High-quality single crystals of the two-dimensional van der Waals ferromagnet Fe3GaTe2 (FGaT) were successfully grown using the chemical vapour transport method, which effectively reduced surface impurities compared with conventional self-flux growth. Structural and magnetic characterizations were per-formed using single-crystal X-ray and neutron diffraction. The results confirm that FGaT crystallizes in the hexagonal P63/mmc structure, with Fe occupying two inequivalent sites (Fei and Feii), where the magnetic moment of Fei [1.9 (2) μB] is larger than that of Feii [1.4 (6) μB]. The magnetic easy axis is oriented along the c axis and the Curie temperature (T C) is approximately 355-360 K. Compared with Fe3GeTe2 (FGT), FGaT exhibits a slightly expanded a axis and a contracted c axis, resulting in a reduction in the Fei-Fei interatomic distance along the c axis. This pronounced contraction could strengthen the Fe-Fe exchange interaction, which is believed to be the key factor responsible for the significantly higher T C in FGaT relative to FGT.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"809-815"},"PeriodicalIF":2.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224793/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mean weighted residuals reveal systematic overestimation of Bragg intensities in single-crystal diffraction. 平均加权残差揭示了单晶衍射中布拉格强度的系统性高估。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-08 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003110

Julian Henn, Piero Macchi, Toms Rekis

{"title":"Mean weighted residuals reveal systematic overestimation of Bragg intensities in single-crystal diffraction.","authors":"Julian Henn, Piero Macchi, Toms Rekis","doi":"10.1107/S1600576726003110","DOIUrl":"10.1107/S1600576726003110","url":null,"abstract":"The mean value of weighted residuals (〈ζ〉) was analysed for 8424 published single-crystal X-ray data sets of crystals containing only light elements (C, H, N, O). A striking asymmetry was observed: 71.5% of data sets exhibit positive 〈ζ〉 values, occurring 2.5 times more often than negative values. This imbalance suggests systematic errors, with evidence pointing to a slight overestimation of observed intensities (I obs). Simulations and theoretical analysis show that such overestimation artificially lowers common data-quality metrics, including the popular merging factor R merge, the redundancy independent factor R r.i.m., the precision indicating factor R p.i.m., the weighted agreement factor wR(F 2) and even atomic displacement parameters, creating a 'rewarding error' that may reinforce confirmation bias. Experimental data confirm these findings, as residual factors reach their minima for 〈ζ〉 > 0 rather than at zero. These results highlight the need for critical evaluation of data-processing strategies and caution against relying solely on conventional agreement factors as indicators of accuracy.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"707-715"},"PeriodicalIF":2.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224795/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148150015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

NuMagSANS: a GPU-accelerated open-source software package for the generic computation of nuclear and magnetic small-angle neutron scattering observables of complex systems. NuMagSANS：一个gpu加速的开源软件包，用于复杂系统核和磁小角中子散射观测值的通用计算。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-08 eCollection Date: 2026-06-01 DOI: 10.1107/S160057672600258X

Michael P Adams, Andreas Michels

{"title":"NuMagSANS: a GPU-accelerated open-source software package for the generic computation of nuclear and magnetic small-angle neutron scattering observables of complex systems.","authors":"Michael P Adams, Andreas Michels","doi":"10.1107/S160057672600258X","DOIUrl":"10.1107/S160057672600258X","url":null,"abstract":"We present NuMagSANS, a GPU-accelerated software package for calculating nuclear and magnetic small-angle neutron scattering (SANS) cross sections and correlation functions. The program allows users to import position-dependent nuclear density and magnetization data, providing significant flexibility for analyzing the scattering signatures of complex systems, particularly magnetic materials. Full rotational control of the sample is supported, allowing a comprehensive exploration of angle-dependent scattering features. NuMagSANS includes a versatile library of approximately 100 response functions that encompass two-dimensional SANS cross sections, correlation functions and azimuthally averaged quantities. These capabilities allow users to gain detailed insight into the structural and magnetic characteristics of their samples. GPU acceleration ensures rapid computations, even for large data sets, making NuMagSANS a powerful and efficient tool for advanced SANS analysis.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"943-959"},"PeriodicalIF":2.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224812/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Automated serial electron diffraction: implementation in LibraEDT and its applications. 自动化串行电子衍射：在LibraEDT中的实现及其应用。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-05-08 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003894

Moussa D Faye Diouf, Danilo Marchetti, Paola Parlanti, Alessandro Pedrini, Mauro Gemmi

引用次数: 0

Erratum: A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials. Addendum. Comprehensive tables for pattern reindexing. 勘误：从立方材料的选定区域电子衍射斑图确定区轴方向的简单规程。附录。用于模式索引的综合表。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-30 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726003031

Thomas E Weirich

引用次数: 0

Computational methods for automated center determination in electron diffraction patterns. 电子衍射图中心自动测定的计算方法。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-30 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002384

Pavlina Sikorova, Miroslav Slouf, Tomas Molnar, Vladislav Krzyzanek

{"title":"Computational methods for automated center determination in electron diffraction patterns.","authors":"Pavlina Sikorova, Miroslav Slouf, Tomas Molnar, Vladislav Krzyzanek","doi":"10.1107/S1600576726002384","DOIUrl":"10.1107/S1600576726002384","url":null,"abstract":"Accurate center detection in electron diffraction patterns is critical for all subsequent processing of experimental diffractograms. This study presents and compares several automated approaches - maximum intensity detection, phase cross-correlation, autocorrelation-based detection, pseudo-Voigt profile fitting and Hough-transform-based detection - applied to both polycrystalline diffractograms with characteristic diffraction rings and single-crystal diffractograms showing discrete diffraction spots. The methods were evaluated in terms of accuracy, robustness, speed, preprocessing requirements and applicability across diverse materials that produce a variety of diffraction patterns. Our findings provide practical guidance for selecting center detection techniques in automated diffractogram processing workflows, thus facilitating improved data quality and reliability in crystallographic analyses. Phase cross-correlation has been proven to deliver high performance consistently on polycrystalline diffractograms with diffraction rings, while pseudo-Voigt profile fitting is best suited to monocrystal-like diffractograms with discrete diffraction spots. All the above-mentioned algorithms have been implemented in the recent version of our open-source Python package EDIFF, which now offers a user-friendly, flexible and fully automated solution for center detection in diffractograms. These algorithms determine the center of the individual two-dimensional diffraction patterns, while the processing of complete three-dimensional electron diffraction or four-dimensional scanning transmission electron microscopy datasets often includes accurate center determination as part of structure refinement workflows.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"845-857"},"PeriodicalIF":2.8,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224791/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148150062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Accurate simulations of magnetic excitations in the neutron simulation package McStas. 中子模拟包McStas中磁激励的精确模拟。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-30 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002414

Silas B Schack, Kristine M L Krighaar, Emma Y Lenander, Kim Lefmann

引用次数: 0

Modeling small-angle scattering data of porous and/or bicontinuous structures in n dimensions. 多孔和/或双连续结构的n维小角散射数据建模。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-30 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002451

Henrich Frielinghaus

引用次数: 0

Integrating simultaneous interfacial shear rheology with neutron reflectometry for structural and dynamic analysis of fluid interfacial systems. 结合同步界面剪切流变学和中子反射法进行流体界面系统的结构和动力学分析。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-22 eCollection Date: 2026-06-01 DOI: 10.1107/S1600576726002104

Pablo Sánchez-Puga, Javier Tajuelo, Javier Carrascosa-Tejedor, Miguel Ángel Rubio, Philipp Gutfreund, Armando Maestro

{"title":"Integrating simultaneous interfacial shear rheology with neutron reflectometry for structural and dynamic analysis of fluid interfacial systems.","authors":"Pablo Sánchez-Puga, Javier Tajuelo, Javier Carrascosa-Tejedor, Miguel Ángel Rubio, Philipp Gutfreund, Armando Maestro","doi":"10.1107/S1600576726002104","DOIUrl":"10.1107/S1600576726002104","url":null,"abstract":"The study of the structure and mechanical properties of complex fluid interfaces has attracted growing interest in recent decades due to its fundamental relevance to biological systems, drug development and industrial applications. A central challenge in this field is establishing a direct link between the macroscopic mechanical response of an interface and its underlying molecular-scale structural evolution. To address this, we present an integrated experimental approach that combines interfacial rheology with neutron reflectometry, enabling simultaneous measurement of dynamical and structural properties on the same sample. This strategy eliminates the uncertainties inherent in comparing separately prepared samples and, more importantly, provides direct mechanistic insight into phenomena such as film formation, phase transitions and kinetic processes. We validated the methodology using Langmuir monolayers of the saturated phospholipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine at the air/water interface. The measurements were performed using a newly developed sample environment for the FIGARO horizontal neutron reflectometer at the Institut Laue-Langevin, which integrates a double wall-ring interfacial shear rheometer compatible with commercial rotational rheometers. This innovative setup paves the way for broad application to complex interfacial systems (including polymers, biomembranes and multi-layer films), where coupled structural-mechanical insight is critical.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 3","pages":"751-764"},"PeriodicalIF":2.8,"publicationDate":"2026-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13224800/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148149971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0