Journal of Applied Crystallography最新文献

Laboratory three-dimensional X-ray micro-beam Laue diffraction. 实验室三维x射线微束劳厄衍射。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-24 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007587

Yubin Zhang, Anthony Seret, Jette Oddershede, Azat Slyamov, Jan Kehres, Florian Bachmann, Carsten Gundlach, Ulrik Lund Olsen, Jacob Bowen, Henning Friis Poulsen, Erik Lauridsen, Dorte Juul Jensen

{"title":"Laboratory three-dimensional X-ray micro-beam Laue diffraction.","authors":"Yubin Zhang, Anthony Seret, Jette Oddershede, Azat Slyamov, Jan Kehres, Florian Bachmann, Carsten Gundlach, Ulrik Lund Olsen, Jacob Bowen, Henning Friis Poulsen, Erik Lauridsen, Dorte Juul Jensen","doi":"10.1107/S1600576725007587","DOIUrl":"10.1107/S1600576725007587","url":null,"abstract":"The development of 3D non-destructive X-ray characterization techniques in home laboratories is essential for enabling many more researchers to perform 3D characterization daily, overcoming the limitations imposed by competitive and scarce access to synchrotron facilities. Recent efforts have focused on techniques such as laboratory diffraction contrast tomography (LabDCT). LabDCT allows 3D characterization of recrystallized grains with sizes larger than 15-20 µm, offering a boundary resolution of approximately 5 µm using commercial X-ray computed tomography (CT) systems. To enhance the capa-bil-ities of laboratory instruments, we have developed a new laboratory-based 3D X-ray micro-beam diffraction (Lab-3DµXRD) technique. Lab-3DµXRD combines the use of a focused polychromatic beam with a scanning-tomographic data acquisition routine to enable depth-resolved crystallographic orientation characterization. This work presents the first realization of Lab-3DµXRD, including hardware development through the integration of a newly developed Pt-coated twin paraboloidal capillary X-ray focusing optics into a conventional X-ray micro-computed tomography (µCT) system, as well as the development of data acquisition and processing software. The results are validated through comparisons with LabDCT and synchrotron phase contrast tomography. The findings clearly demonstrate the feasibility of Lab-3DµXRD, particularly in detecting smaller grains and providing intragranular information. Finally, we discuss future directions for developing Lab-3DµXRD into a versatile tool for studying materials with smaller grain sizes and high defect densities, including the potential of combining it with LabDCT and µCT for multiscale and multimodal microstructural characterization.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1742-1752"},"PeriodicalIF":2.8,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502863/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251147","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

Extending the depth range in energy-dispersive X-ray stress analysis by simultaneous multi-detector data acquisition in equatorial scattering geometry. 赤道散射几何中多探测器同时采集数据扩展能量色散x射线应力分析的深度范围。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-24 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007599

Christoph Genzel, Daniel Apel, Mirko Boin, Manuela Klaus

{"title":"Extending the depth range in energy-dispersive X-ray stress analysis by simultaneous multi-detector data acquisition in equatorial scattering geometry.","authors":"Christoph Genzel, Daniel Apel, Mirko Boin, Manuela Klaus","doi":"10.1107/S1600576725007599","DOIUrl":"10.1107/S1600576725007599","url":null,"abstract":"A scattering geometry for depth-resolved energy-dispersive X-ray stress analysis on polycrystalline materials is introduced. Via simultaneous data acquisition during a sin2 ψ measurement using two detectors arranged in the horizontal diffraction plane, it aims to extend the accessible information depth to the free surface as well as deeper material zones. While data acquisition with the first detector takes place in a symmetrical configuration with regard to the incident and exit angles, αi and αe, respectively, the second detector runs in an asymmetrical mode, defined by αi < αe. Therefore, the scattering vectors assigned to the two diffraction geometries run in different tilt planes during a χ scan of the sample performed in the Eulerian cradle. Treatment of the data recorded in the asymmetric diffraction mode requires modifications of the fundamental equation of X-ray stress analysis, which are discussed using the example of measurements performed on a unidirectionally ground ferritic steel sample.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1753-1763"},"PeriodicalIF":2.8,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502858/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251039","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

A reference material for X-ray diffraction line profile analysis. x射线衍射谱线分析的标准物质。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-18 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006946

P Scardi, M D'Incau, M A Malagutti, M W Terban, B Hinrichsen, A N Fitch

{"title":"A reference material for X-ray diffraction line profile analysis.","authors":"P Scardi, M D'Incau, M A Malagutti, M W Terban, B Hinrichsen, A N Fitch","doi":"10.1107/S1600576725006946","DOIUrl":"10.1107/S1600576725006946","url":null,"abstract":"A nanocrystalline Fe-1.8%Cr steel powder was tested as a reference material on more than five powder diffraction instruments and configurations, as well as with different data-analysis methodologies. The material, commercially available at low cost, was ground in a high-energy planetary mill to obtain homogeneous crystalline domain dimensions of 10 (2) nm, with size dispersion of 5 (1) nm and a nominal dislocation density of the order of 2.90 (2) × 1016 m-2. The powder is stable, easy to handle and suitable for preparing samples in any measurement geometry. It is well suited for testing the modelling of diffraction peak profiles, either individually or across the entire diffraction pattern, as in the Rietveld method. This paper reports the simple details for the production of the material and the analysis of the diffraction patterns collected with both laboratory and synchrotron beamline instruments, using X-rays of different energies. In particular, the screening of the data based on integral breadths (Williamson-Hall method), the analysis by whole powder pattern modelling and the analysis by the Rietveld method are shown. Aspects related to diffuse scattering and pair distribution function analysis are also discussed.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1764-1777"},"PeriodicalIF":2.8,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502865/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251078","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

Nematicity and structural strain: a tight connection in Fe-based superconductors. 向列性和结构应变：铁基超导体的紧密连接。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-18 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007253

Alberto Martinelli

引用次数: 0

DXRD: a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs. DXRD：一套用户友好的两束和多束动态x射线衍射程序。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-18 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007538

Xianrong Huang, Lahsen Assoufid

{"title":"DXRD: a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs.","authors":"Xianrong Huang, Lahsen Assoufid","doi":"10.1107/S1600576725007538","DOIUrl":"10.1107/S1600576725007538","url":null,"abstract":"The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth-energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1846-1851"},"PeriodicalIF":2.8,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502855/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251195","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

Operando anomalous X-ray powder diffraction interleaved with X-ray absorption spectroscopy using a scanning 2D imaging detector on the XMaS beamline: design, implementation and performance. 利用扫描二维成像探测器在XMaS光束线上的Operando异常x射线粉末衍射与x射线吸收光谱交织：设计、实现和性能。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-18 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007022

Dariusz Wardecki, Paul B J Thompson, Kinga Mlekodaj, Mark G Dowsett, Mieke Adriaens, Amy J Knorpp, Catherine Dejoie, Kinga Góra-Marek, Jeroen A van Bokhoven, Mark A Newton, Przemyslaw Rzepka

{"title":"Operando anomalous X-ray powder diffraction interleaved with X-ray absorption spectroscopy using a scanning 2D imaging detector on the XMaS beamline: design, implementation and performance.","authors":"Dariusz Wardecki, Paul B J Thompson, Kinga Mlekodaj, Mark G Dowsett, Mieke Adriaens, Amy J Knorpp, Catherine Dejoie, Kinga Góra-Marek, Jeroen A van Bokhoven, Mark A Newton, Przemyslaw Rzepka","doi":"10.1107/S1600576725007022","DOIUrl":"10.1107/S1600576725007022","url":null,"abstract":"We present a method for achieving high-quality anomalous X-ray powder diffraction, interleaved with transmission X-ray absorption spectroscopy, using a flat-panel imaging detector scanned over a large angular range. Anomalous X-ray powder diffraction is a technique that enables the highlighting of specific elements within a crystal structure and pinpointing the nature of active (or inactive) sites involved in specific reactions in situ or in an operando manner. This approach enables the collection of a Q range that is not attainable using static flat-panel detectors in the absorption energy regimes used (8.94-17.5 keV). We consider the advantages and limitations of such an approach compared with alternative methods and describe in detail how it is achieved, along with the data processing and workflow required for an accurate restoration of conventional X-ray powder diffraction and anomalous X-ray powder diffraction data from sequentially acquired images. We demonstrate the applicability and capacity of this method for the in situ/operando restoration of the positions and atomic arrangement of copper atoms in the elevated-temperature aerobic activation of a copper-ion-exchanged zeolite, Cu-mazzite.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1778-1788"},"PeriodicalIF":2.8,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502866/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251239","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

Crystallography in school. 在学校学晶体学。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-12 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007459

Erhard Irmer

{"title":"Crystallography in school.","authors":"Erhard Irmer","doi":"10.1107/S1600576725007459","DOIUrl":"10.1107/S1600576725007459","url":null,"abstract":"The study of crystallography and the introduction to X-ray structure analysis are generally regarded as tasks for universities and, even then, usually only in graduate studies. However, analysis of crystal structures in science classes at high schools offers a wide range of opportunities for illustrating and improving understanding of fundamental structural chemistry concepts. This article attempts to share some experiences with crystallographers who want to work with high school students on crystallographic topics. After presenting some preconditions for introducing students to crystallographic topics, such as the curricular situation, two levels of didactical reduction are suggested. Examples of the use of database structures from the Protein Data Bank and the Teaching Subset of the Cambridge Structural Database in chemistry lessons are presented. In the Göttingen experimental laboratory for young people, XLAB, high school students can carry out the essential steps of structure determination, structure solution and refinement of X-ray diffraction data themselves, using aspirin or citric acid as examples. Finally, a network scheme for promoting crystallographic topics in the classroom is proposed.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1802-1809"},"PeriodicalIF":2.8,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502877/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251028","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

Model for small-angle scattering analysis of membranes with protein-like inclusions. 含蛋白样内含物膜的小角散射分析模型。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-12 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007277

Cedric J Gommes, Olga Matsarskaia, Julio M Pusterla, Igor Graf von Westarp, Baohu Wu, Orsolya Czakkel, Andreas M Stadler

{"title":"Model for small-angle scattering analysis of membranes with protein-like inclusions.","authors":"Cedric J Gommes, Olga Matsarskaia, Julio M Pusterla, Igor Graf von Westarp, Baohu Wu, Orsolya Czakkel, Andreas M Stadler","doi":"10.1107/S1600576725007277","DOIUrl":"10.1107/S1600576725007277","url":null,"abstract":"Proteins are ubiquitous in biological membranes and have a significant impact on their scattering properties. In this contribution, we introduce a general mathematical construction to add proteins to any pre-existing membrane model and to calculate the resulting elastic and/or inelastic scattering cross section. The model is a low-resolution one, which describes the proteins as made up of regions of homogeneous scattering length density that extend through an arbitrary fraction of the membrane and possibly protrude out of it. In this construction, the protein characteristics that are relevant to scattering are their space and time correlation functions in the two-dimensional plane of the membrane. The results are particularized to a static bilayer model and to a Gaussian model of a fluctuating membrane. The models are then applied to the joint analysis of small-angle neutron and X-ray scattering of red blood cell membranes, of which transmembrane proteins constitute 25% of the volume, and to neutron spin-echo data measured on the same systems.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1571-1581"},"PeriodicalIF":2.8,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502873/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251145","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

Detecting grain-scale plastic deformation events with time-resolved far-field high-energy diffraction microscopy. 用时间分辨远场高能衍射显微镜检测晶粒级塑性变形事件。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-12 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007009

Yuefeng Jin, Wenxi Li, Amlan Das, Katherine Shanks, Ashley Bucsek

{"title":"Detecting grain-scale plastic deformation events with time-resolved far-field high-energy diffraction microscopy.","authors":"Yuefeng Jin, Wenxi Li, Amlan Das, Katherine Shanks, Ashley Bucsek","doi":"10.1107/S1600576725007009","DOIUrl":"10.1107/S1600576725007009","url":null,"abstract":"Far-field high-energy diffraction microscopy (ff-HEDM) bridges a critical gap between microscale and macroscale plasticity by enabling three-dimensional (3D) time-resolved observations of grain-scale deformation. It can be used to measure the grain-averaged elastic strain tensor, crystallographic orientation, centroid and relative volume of each individual grain. Researchers have also proposed methods to extract information about grain-scale plastic deformation from time-resolved ff-HEDM measurements, using e.g. signature changes in a grain's equivalent or resolved shear stress, orientation or diffraction peak width. However, the accuracy of these different methods is largely unexplored due to the absence of an independent ground truth, particularly for plastic deformation that occurs prior to the macroscopic yield point. In the present work, we evaluate four methods for detecting grain-scale plastic deformation events using ff-HEDM: (i) equivalent stress relaxation, (ii) resolved shear stress relaxation, (iii) orientation change and (iv) diffraction peak shape evolution. Using ff-HEDM data from room-temperature creep tests of a Ti-7Al alloy, we cross-validate these approaches. The achieved high validation rates support confidence in the identified events. Two types of stress relaxation are observed among the detected events - fast and large versus gradual and small - suggesting different deformation mechanisms. The spatiotemporal distribution of plastic events is also captured, revealing clustered activity and intergranular propagation. These findings open avenues for future studies to explore the initiation and propagation of plasticity among grains.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1712-1727"},"PeriodicalIF":2.8,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502869/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251026","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

MUMOTT: a Python package for the analysis of multi-modal tensor tomography data. 用于分析多模态张量层析成像数据的Python包。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-12 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007289

Leonard C Nielsen, Mads Carlsen, Sici Wang, Arthur Baroni, Torne Tänzer, Marianne Liebi, Paul Erhart

{"title":"MUMOTT: a Python package for the analysis of multi-modal tensor tomography data.","authors":"Leonard C Nielsen, Mads Carlsen, Sici Wang, Arthur Baroni, Torne Tänzer, Marianne Liebi, Paul Erhart","doi":"10.1107/S1600576725007289","DOIUrl":"10.1107/S1600576725007289","url":null,"abstract":"Small- and wide-angle X-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner and are becoming increasingly available to users of synchrotron facilities. The analysis of such experiments requires advanced procedures and algorithms, which creates a barrier for the wider adoption of these techniques. Here, in response to this challenge, we introduce the MUMOTT package. It is written in Python, with computationally demanding tasks handled via just-in-time compilation using both CPU and GPU resources. The package has been developed with a focus on usability and extensibility, while achieving a high computational efficiency. Following a short introduction to the common workflow, we review key features, outline the underlying object-oriented framework and demonstrate the computational performance. By developing the MUMOTT package and making it generally available, we hope to lower the threshold for the adoption of tensor tomography and to make these techniques accessible to a larger research community.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1834-1845"},"PeriodicalIF":2.8,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502856/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251233","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