Journal of Applied Crystallography最新文献

{"title":"Scattering from 'Babinet' particles (or not…): spherical particles made up of spheres and spherical particles with spherical voids.","authors":"Jan Skov Pedersen, Thea Lykkegaard Møller, Milena Corredig","doi":"10.1107/S1600576725010143","DOIUrl":"10.1107/S1600576725010143","url":null,"abstract":"<p><p>The small-angle scattering form factors of two classes of composite particles with contrasting internal architectures have been studied: one consisting of inclusions of smaller spheres embedded within a larger sphere, and the other comprising a solid sphere with randomly distributed spherical voids. These systems serve as material- and void-based analogues, providing a model framework for examining how internal material distribution in porous particles influences scattering signatures. Monte Carlo simulations were used to generate scattering curves across a range of volume fractions and polydispersities, which were then employed to benchmark analytically derived form factor expressions. Steric repulsion between, respectively, spheres and voids was taken as hard-sphere interactions. The results reveal that internal structural asymmetries, especially in spatial correlations and contrast topology, significantly affect scattering patterns, despite the particles having similar overall structures and volume fractions. In particular, spheres-of-spheres structures exhibit features in the scattering signal from internal modulations, while void-based particles display smoother shell-like scattering features. The analytical models show excellent agreement with the simulated data, capturing both the global shape and fine structural characteristics. These findings demonstrate that relatively simple analytical approaches, validated against numerical simulations, can reliably describe complex heterogeneous particles. This methodology provides a robust basis for interpreting scattering data from porous and composite materials across a wide range of applications.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"59-68"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871482/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125095","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}

{"title":"Machine learning approaches for crystallographic classification from synthetic 2D X-ray diffraction data.","authors":"Ayoub Shahnazari, Zeliang Zhang, Sachith E Dissanayake, Chenliang Xu, Niaz Abdolrahim","doi":"10.1107/S1600576726000099","DOIUrl":"10.1107/S1600576726000099","url":null,"abstract":"<p><p>Crystallographic structure identification is crucial for understanding material properties; however, current methodologies often depend on labor-intensive and time-consuming analyses of 2D X-ray diffraction (XRD) patterns. To address these limitations, this study employs synthetic 2D XRD patterns combined with deep learning (DL) techniques to enable automated and high-throughput classification of the seven crystal systems and 230 space groups. We introduce the novel Auto Diffraction Pipeline, designed to generate synthetic 2D XRD spot patterns from crystallographic information files under diverse conditions, including varying zone axes, atomic substitution, atomic depletion and mechanical loading. These conditions enhance the realism of synthetic data, mitigating the scarcity of experimental datasets and enabling the creation of large representative training sets. Convolutional neural networks were trained and validated on these synthetic datasets to classify crystallographic structures across multiple scenarios. Our results demonstrate that integrating synthetic 2D XRD patterns with DL facilitates rapid, accurate and automated crystallographic classification, promoting the wider adoption of data-driven approaches in materials science.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"206-224"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871478/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125120","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}

{"title":"Erratum: Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-<i>co</i>-3HH) under stretching. Corrigendum.","authors":"Masato Arakawa, Taizo Kabe, Tadahisa Iwata, Mikihito Takenaka","doi":"10.1107/S1600576726000725","DOIUrl":"10.1107/S1600576726000725","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1107/S1600576725002365.].</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"276"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871484/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125138","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}

{"title":"Impact of substrate curvature on grazing-incidence small-angle X-ray scattering signal: theory and example of Ag thin-film growth.","authors":"Michał Kamiński, Bärbel Krause, Gregory Abadias, Alessandro Coati, Yves Garreau, Anny Michel, Andrea Resta, Karan Solanki, Alina Vlad, David Babonneau","doi":"10.1107/S1600576725010726","DOIUrl":"10.1107/S1600576725010726","url":null,"abstract":"<p><p>Grazing-incidence small-angle X-ray scattering (GISAXS) is a technique of choice for providing information about the morphology of nano- and micro-structures at surfaces and interfaces, also in real time. The geometry of the sample, in particular its curvature, has an impact on the observed X-ray scattering signal. There are a multitude of systems with sophisticated geometries (including curvature), ranging from electronic devices on flexible substrates to biological membranes, for which GISAXS could provide valuable information. Therefore, in this work the effect of the sample geometry on the GISAXS signal is addressed. More specifically the influence of the substrate curvature and extent along the X-ray beam is considered. The analytical expressions accounting for the effects of those two geometrical parameters are provided, and the way to include them in the analysis of GISAXS patterns is described. The calculations reveal that no corrections are needed for small samples (length over distance to the detector ratio smaller than 1%) and radius of curvature |<i>R</i>| > 50 m. These results allow for a combination of GISAXS with substrate curvature measurements. The latter technique is a non-destructive <i>in situ</i> and real-time method providing information about the intrinsic stress in a thin film during its growth. Morphological information from GISAXS is supposed to complement this stress information. Herein this methodology is applied to the growth of Ag thin films deposited by magnetron sputtering with N₂ plasma additive. The analysis of the GISAXS pattern obtained from the sample, which bends during the deposition, provided morphological parameters of the growing film. This methodology can be useful for understanding of the mechanisms at the nanoscale leading to the observed stress state. The ability to perform GISAXS on curved substrates enables its application to more complex systems.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"93-107"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871481/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125065","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}

{"title":"Lattice strain relaxation in thin Mo films grown heteroepitaxially on MgO single crystals.","authors":"Petr Cejpek, Mykhaylo Motylenko, David Rafaja","doi":"10.1107/S1600576726000233","DOIUrl":"10.1107/S1600576726000233","url":null,"abstract":"<p><p>Mechanisms of the lattice strain relaxation in molybdenum thin films that were grown heteroepitaxially on (001)- and (011)-oriented MgO wafers using magnetron sputtering were studied using a combination of X-ray and electron diffraction and transmission electron microscopy. For the Mo film grown on (001)-oriented MgO, the X-ray diffraction pole figure measurements revealed (001)_Mo ∥ (001)_MgO & [110]_Mo ∥ [100]_MgO as the main orientation relationship. On the (011)-oriented MgO, the Mo film grew with the orientations (112)_Mo ∥ (011)_MgO & ±[110]_Mo ∥ [100]_MgO. In all cases, the stress generated by the lattice misfit exceeded the elastic deformation limit of Mo, which activated the lattice strain relaxation mechanisms, mainly the formation of dislocations and slip and twinning on the lattice planes {112}. The dominant relaxation mechanism depends on the mutual orientation between the film and the substrate, which defines the direction of the deformation force in the film. In the (001)-oriented film, the lattice strain produced by the lattice misfit was reduced by twinning and dislocations. In the film having the (112) orientation, the main relaxation mechanism was the formation of dislocations. In both cases, the deformation energy was additionally reduced by the small lateral size of the Mo crystallites.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"190-205"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125123","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}

{"title":"Adaptively coupled phase retrieval in multi-peak Bragg coherent diffraction imaging.","authors":"J Nicholas Porter, Yueheng Zhang, Ross J Harder, Barbara Frosik, Wonsuk Cha, Yuan Gao, Garth Williams, Joshua Miller, Nash Karrington, Andres Herrera, Anthony Rollett, Stephan Hruszkewycz, Richard L Sandberg","doi":"10.1107/S1600576725010131","DOIUrl":"10.1107/S1600576725010131","url":null,"abstract":"<p><p>Recent advances in Bragg coherent diffraction imaging (BCDI) experimental techniques permit routine measurement of multiple Bragg peaks from a single crystalline grain. The resulting images contain the full lattice distortion vector field which can be differentiated to provide lattice strain and rotation. With the advent of fourth-generation synchrotron light sources, such multi-peak datasets are produced at high rates, facilitating the need for rapid phase retrieval of the multiple peaks and subsequent image analysis. Here we describe and demonstrate a new implementation of a coupled phase retrieval technique for multi-peak BCDI which simultaneously treats each Bragg peak of the dataset and produces a three-dimensional image of the crystal's morphology and lattice distortion field. In addition, this method uses the redundant information contained in the various Bragg diffraction patterns to detect and suppress spurious signal appearing on the detector in a subset of the measurements. Compared with manual data editing, adaptive coupling produces a more consistent phase profile in reciprocal space and sharper surfaces in direct space, with no significant difference in computational cost. These improvements reduce the need for manual preprocessing and enable robust high-throughput analysis of multi-peak BCDI data, supporting near-real-time strain microscopy at modern synchrotron facilities.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"40-48"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871487/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125078","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}

{"title":"The moving-beam diffraction geometry: the DIAD application of a diffraction scanning probe.","authors":"Alberto Leonardi, Andrew James, Christina Reinhard, Michael Drakopoulos, Ben Williams, Hans Dehyle, Jacob Filik, Liam Perera, Sharif Ahmed","doi":"10.1107/S1600576725009811","DOIUrl":"10.1107/S1600576725009811","url":null,"abstract":"<p><p>Understanding the interactions between microstructure, strain, phase and material behavior is crucial in scientific fields such as energy storage, carbon sequestration and biomedical engineering. However, quantifying these correlations is challenging, as it requires the use of multiple instruments and techniques, often separated by space and time. The Dual Imaging and Diffraction (DIAD) beamline at Diamond Light Source is designed to address this challenge. DIAD allows its users to visualize internal structures (in two and three dimensions), identify compositional/phase changes and measure strain. It enables <i>in situ</i> and <i>operando</i> experiments that require spatially correlated information. DIAD provides two independent beams combined at one sample position, allowing 'quasi-simultaneous' X-ray computed tomography and X-ray powder diffraction. A unique functionality of the DIAD configuration is the ability to perform 'image-guided diffraction', where the micrometre-sized diffraction beam is scanned over the complete area of the imaging field of view without moving the specimen. This moving-beam diffraction geometry enables the study of fast-evolving and motion-susceptible processes and samples. Here, we discuss the novel moving-beam diffraction geometry, presenting the latest findings on the reliability of both the geometry calibration and the data-reduction routines used. We provide a comprehensive quantitative assessment of the moving-beam diffraction geometry implemented at the DIAD beamline, which will serve as a reference for beamline users. Our measurements confirm that diffraction is most sensitive to the moving-beam geometry for the conventional transmission geometry of the detector. The observed data confirm that the motion of the Kirkpatrick-Baez mirror coupled with a fixed-aperture slit results in a rigid translation of the beam probe, without affecting the angle of the incident-beam path to the sample. Our measurements demonstrate that a nearest-neighbor calibration can achieve the same accuracy as a self-calibrated geometry when the distance between the calibrated and probed sample regions is smaller than or equal to the beam spot size. The absolute error of the moving-beam diffraction geometry at DIAD with typical calibration setup remains below 0.01%, which is the accuracy we observe for the beamline with stable beam operation.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"12-27"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871480/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125115","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}

{"title":"Magnetic-lens-generated polarized neutron beam with enhanced intensity and <i>Q</i> resolution for small-angle neutron scattering.","authors":"Kosuke Hiroi, Rintaro Nakabe, Takayuki Oku, Takayuki Kumada, Ryuhei Motokawa","doi":"10.1107/S1600576725010246","DOIUrl":"10.1107/S1600576725010246","url":null,"abstract":"<p><p>We installed a 30 mm-bore 3.2 m-long magnetic lens in the small-angle neutron scattering diffractometer (SANS-J) at the Japan Research Reactor 3 to focus the neutron beam near the sample position for measurements at <i>Q</i> > 0.1 nm^-1. The focused beam at the sample position was over three times more intense than the standard non-focused beam, while the <i>Q</i> resolution was improved. The positive spin component of the neutron beam was focused near the sample, whereas the negative spin component was defocused and blocked by the slit just in front of the sample, producing a polarized beam. The 8 mm-diameter focusing polarized beam achieved a polarization of 0.95-0.96 and an intensity up to 22 times greater than that of a non-focusing polarized beam with the same collimation length. Using this beam with a remanent supermirror-coated spin analyser, we demonstrate that polarization analysis measurements of hydrogen-containing samples can be completed within tens of minutes.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"69-79"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871477/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125102","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}

{"title":"<i>pygid</i>: a Python package for fast data reduction in grazing-incidence diffraction.","authors":"Ainur Abukaev, Constantin Völter, Mikhail Romodin, Sebastian Schwartzkopff, Florian Bertram, Oleg Konovalov, Alexander Hinderhofer, Dmitry Lapkin, Frank Schreiber","doi":"10.1107/S1600576725010593","DOIUrl":"10.1107/S1600576725010593","url":null,"abstract":"<p><p>Advances in X-ray and neutron sources, as well as in area-detector technologies, enable the recording of several terabytes of raw two-dimensional detector data in a single experiment. While several efficient integration and conversion tools are available for data collected in transmission geometry, analogous solutions for grazing-incidence diffraction (including grazing-incidence X-ray diffraction and grazing-incidence wide-angle X-ray scattering) experiments have not yet achieved the same level of efficiency. The development of new data analysis tools, including machine-learning-based software for X-ray data, necessitates the establishment of a standardized format for the converted data. To address these challenges, we have developed a new Python library, <i>pygid</i>, which is designed to facilitate fast data processing while providing compatibility with various raw data formats, a standardized data storage format and an intuitive interface for straightforward use. <i>pygid</i> supports three types of coordinate systems and both transmission and grazing-incidence geometries. It is capable of handling large datasets, performing one-dimensional line cuts and simulating expected Bragg peak positions for given structures. The package facilitates sample and experimental metadata curation in accordance with the FAIR principles. As an integral part of the broader <i>mlgid</i> pipeline, <i>pygid</i> serves as the initial step linking raw scattering patterns with machine learning tools for data analysis. The <i>pygid</i> package is accessible at https://github.com/mlgid-project.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"263-275"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871486/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125072","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}

{"title":"Efficient detection of deformation-induced microstructural modifications in polycrystalline micropillars using scanning X-ray nanodiffraction.","authors":"Anton Davydok, Kritika Singh, Surya Snata Rout, Christina Krywka","doi":"10.1107/S160057672500946X","DOIUrl":"10.1107/S160057672500946X","url":null,"abstract":"<p><p>Microstructural characterization of polycrystalline micropillars remains a significant challenge, particularly under time constraints such as those encountered during <i>in situ</i> or other time-sensitive experimental conditions, where appropriate data checks might assist in taking the right decision and have influence on the outcome of the experiment. In this study, we present a fast and efficient method for estimating local structural properties using scanning X-ray nanodiffraction-a technique widely employed in various dynamic and static micro- and nanoscale material investigations. The analysis targets the strongest diffraction peaks within the scattering pattern to extract essential information on grain orientation, size and lattice strain, while excluding weaker signals to streamline processing. As a case study, a γ-TiAl-based micropillar (Ti-46.5Al-5Nb), fabricated via Xe⁺ plasma focused-ion-beam milling, was analyzed before and after 10% uniaxial compression. The micropillar's grain size significantly exceeded the X-ray beam size (∼300 nm²), and its known crystallographic orientation enabled accurate tracking of structural evolution. A direct point-to-point comparison between the undeformed and compressed states revealed localized microstructural changes associated with plastic deformation. This approach provides a rapid and reliable means of assessing microstructural evolution and demonstrates high potential for <i>in situ</i> and <i>operando</i> investigations of small-scale materials.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"59 Pt 1","pages":"85-92"},"PeriodicalIF":2.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12871479/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146125101","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}