Journal of Applied Crystallography最新文献_第2页

Forward-model-based grain reconstruction to improve the tolerance of diffraction contrast tomography for increased sample deformation. 基于正演模型的晶粒重建，以提高衍射对比层析成像对增加的样品变形的容忍度。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-12 eCollection Date: 2025-06-01 DOI: 10.1107/S160057672500250X

Haixing Fang, Wolfgang Ludwig

{"title":"Forward-model-based grain reconstruction to improve the tolerance of diffraction contrast tomography for increased sample deformation.","authors":"Haixing Fang, Wolfgang Ludwig","doi":"10.1107/S160057672500250X","DOIUrl":"10.1107/S160057672500250X","url":null,"abstract":"To extend the applicability of synchrotron diffraction contrast tomography (DCT) towards more plastically deformed materials, we have developed a forward-model-based reconstruction method. This allows us to reconstruct grain shapes and local orientations in materials exhibiting levels of intragranular orientation spread that can no longer be handled with the conventional Friedel-pair-based indexing and tomographic reconstruction approach. This method consists of seed and regional indexing, in which an exhaustive searching and fitting of orientations is first performed to index the seed orientation, and then a regional indexing by testing a list of local orientations around the seed orientation is carried out to maximize the completeness. The capability of this novel method was benchmarked and compared with reconstructions based on the conventional Friedel-pair-matching and tomographic reconstruction method using samples made from fully recrystallized Al-Cu alloy, moderately deformed α-Ti alloy and 10% creep-ruptured Fe-Au alloy. The results show that this method has the potential to overcome the deformation constraint and can reconstruct reasonably well the intragranular orientations. It is also suitable for multi-phase reconstruction and both box-beam and line-beam acquisition geometries. The implementation has been made flexible to support the use of single or multiple GPU machines. The strengths and weaknesses of the current forward-model-based reconstruction are discussed in detail with respect to the conventional Friedel-pair-matching method. To fully exploit and complement the strengths of the two methods, the code to implement the current forward-model-based reconstruction has been fully integrated with the existing DCT code and is open source for beamline data processing.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"796-812"},"PeriodicalIF":6.1,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135993/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234170","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

Phase behavior of silica-PNIPAm nanogels under high hydrostatic pressure. 高静水压力下二氧化硅- pnipam纳米凝胶的相行为。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-12 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725003188

Nele N Striker, Christina Krywka, Claudia Goy, Svenja C Hövelmann, Niels C Giesselmann, Florian Schulz, Irina Lokteva, Fabian Westermeier, Frederic Caupin, Michael Paulus, Felix Lehmkühler

引用次数: 0

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange. MLExchange中用于科学分析的机器学习驱动的数据标记管道。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-12 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002328

Tanny Chavez, Zhuowen Zhao, Runbo Jiang, Wiebke Koepp, Dylan McReynolds, Petrus H Zwart, Daniel B Allan, Eliot H Gann, Nicholas Schwarz, Daniela Ushizima, Edward S Barnard, Apurva Mehta, Subramanian Sankaranarayanan, Alexander Hexemer

{"title":"A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange.","authors":"Tanny Chavez, Zhuowen Zhao, Runbo Jiang, Wiebke Koepp, Dylan McReynolds, Petrus H Zwart, Daniel B Allan, Eliot H Gann, Nicholas Schwarz, Daniela Ushizima, Edward S Barnard, Apurva Mehta, Subramanian Sankaranarayanan, Alexander Hexemer","doi":"10.1107/S1600576725002328","DOIUrl":"10.1107/S1600576725002328","url":null,"abstract":"This study introduces a novel labeling pipeline to accelerate the labeling process of scientific data sets by using artificial intelligence (AI)-guided tagging techniques. This pipeline includes a set of interconnected web-based graphical user interfaces (GUIs), where Data Clinic and MLCoach enable the preparation of machine learning (ML) models for data reduction and classification, respectively, while Label Maker is used for label assignment. Throughout this pipeline, data can be accessed through a direct connection to a file system or through Tiled for access through Hypertext Transfer Protocol (HTTP). Our experimental results present three use cases where this labeling pipeline has been instrumental for the study of large X-ray scattering data sets in the area of pattern recognition, the remote analysis of resonant soft X-ray scattering data and the fine-tuning process of foundation models. These use cases highlight the labeling capabilities of this pipeline, including the ability to label large data sets in a short period of time, to perform remote data analysis while minimizing data movement and to enhance the fine-tuning process of complex ML models with human involvement.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"731-745"},"PeriodicalIF":6.1,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135984/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234161","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

Interface densification in a microphase-separated diblock copolymer resolved by small-angle X-ray scattering. 微相分离二嵌段共聚物界面致密化的小角x射线散射。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-12 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002638

Yu-Hsuan Lin, Yu-Chung Chen, Aditya Sahare, Yi-Cheng Lai, Chun-Jen Su, Jing-Cherng Tsai, Katsuhiro Yamamoto, Hsin-Lung Chen

引用次数: 0

A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples. 一种用于高灵敏度样品三维电子衍射测量的简单冷冻转移方法。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-02 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002456

Kshitij Gurung, Erik Uran, Klemen Motaln, Petr Brázda, Kristian Radan, Matic Lozinšek, Lukáš Palatinus

{"title":"A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples.","authors":"Kshitij Gurung, Erik Uran, Klemen Motaln, Petr Brázda, Kristian Radan, Matic Lozinšek, Lukáš Palatinus","doi":"10.1107/S1600576725002456","DOIUrl":"10.1107/S1600576725002456","url":null,"abstract":"The accurate characterization of highly sensitive materials using 3D electron diffraction (3D ED) is often challenged by sample degradation caused by exposure to moisture, air, temperature variations and high vacuum during the transfer and introduction into the transmission electron microscope (TEM). A cryogenic sample-transfer protocol is presented here, designed to enable the safe and effective transfer of reactive samples into the TEM, ensuring an inert and moisture-free environment throughout the process. The protocol was validated by redetermining the crystal structures of the moisture-sensitive, strongly oxidizing and highly reactive compounds XeF2, XeF4 and XeF2·XeF4 cocrystal. Crystal structures of all three compounds were successfully solved ab initio and dynamically refined, yielding results that showed good agreement with the previously reported X-ray and neutron diffraction structures. This approach holds significant promise for advancing the study of other reactive and moisture-sensitive samples, enabling precise structural characterization in cases where traditional TEM sample preparation is unsuitable.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"1079-1084"},"PeriodicalIF":6.1,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135996/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234164","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

Individual dislocation identification in dark-field X-ray microscopy. 暗场x射线显微镜中单个位错识别。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-02 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002614

Sina Borgi, Grethe Winther, Henning Friis Poulsen

{"title":"Individual dislocation identification in dark-field X-ray microscopy.","authors":"Sina Borgi, Grethe Winther, Henning Friis Poulsen","doi":"10.1107/S1600576725002614","DOIUrl":"10.1107/S1600576725002614","url":null,"abstract":"Dark-field X-ray microscopy (DFXM) has recently been introduced for 3D mapping of dislocations and their strain fields in bulk samples and with high angular resolution (10-4°). In this work, we investigate the minimum information needed to identify the type of an isolated dislocation, parameterized by its Burgers vector, line direction and slip plane. Forward projections of DFXM weak-beam images are generated for a face-centred cubic symmetry using geometrical optics simulations with realistic noise levels. Cross correlating one DFXM image with similar images representing all possible combinations of dislocation types, we find that the cross-correlation values for all non-identical images are below 0.7, clearly demonstrating the feasibility of this method of identification. Experimental DFXM images of isolated dislocations are compared with forward-modelled ones. Complete identification is demonstrated, with the exception of the sign of the Burgers vector. The performance improvement obtained by acquiring data from a 3D volume is explored. This work verifies the use of geometrical optics to simulate DFXM weak-beam images and supports the interfacing of DFXM data with discrete dislocation dynamics simulations.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"813-821"},"PeriodicalIF":6.1,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135992/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234171","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

Optimal weights and priors in simultaneous fitting of multiple small-angle scattering datasets. 多小角度散射数据集同时拟合的最优权值和先验。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-02 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002390

Andreas Haahr Larsen

引用次数: 0

A SAXS/WAXD beamline with laboratory SAXS apparatus at NanoTerasu. NanoTerasu实验室SAXS装置的SAXS/WAXD光束线。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-04-25 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002547

H Meguro, M Nishibori, H Yamane, Y Kotani, Y Watanabe, K Kamitani, T Nakamura, K Matsumura, M Takata, Y Takasaki, N Yagi

{"title":"A SAXS/WAXD beamline with laboratory SAXS apparatus at NanoTerasu.","authors":"H Meguro, M Nishibori, H Yamane, Y Kotani, Y Watanabe, K Kamitani, T Nakamura, K Matsumura, M Takata, Y Takasaki, N Yagi","doi":"10.1107/S1600576725002547","DOIUrl":"10.1107/S1600576725002547","url":null,"abstract":"NanoTerasu is a new 3 GeV synchrotron radiation facility in Sendai, Japan, which began user operation in April 2024. A station for small-angle X-ray scattering (SAXS) and wide-angle X-ray diffraction (WAXD) has been built at the wiggler beamline BL08W. The station was built in a branch for which an X-ray beam is provided by Bragg reflection from two Si crystals. The X-ray energy is 8.0 or 13.1 keV using either an Si(111) or an Si(220) crystal, respectively. The beam is focused with an Ru-coated bent cylindrical mirror. In the SAXS station, an Anton Paar SAXSpoint 5.0 laboratory X-ray apparatus has been installed. The original X-ray generator and focusing mirror in the laboratory equipment were removed and four-quadrant slits and an ion chamber have been installed. Low-scatter slits in SAXSpoint 5.0 are used as guard slits in front of the sample. The X-ray detector is a DECTRIS Eiger2 1M. The slits, sample and detector are enclosed in a vacuum chamber to reduce scattering from the air. The detector can be moved along the X-ray axis under vacuum to change the sample-to-detector distance between 53 and 1610 mm. The X-ray flux at 8.0 keV is 1.0 × 1011 cps with a ring current of 200 mA, shortening the exposure time by nearly 1000 times compared with the original laboratory X-ray source. The purpose of employing SAXSpoint 5.0 is to provide a user-friendly SAXS/WAXD system. Anton Paar's measurement control system is employed in user operations. Many users utilize a multi-sample holder onto which 20 samples are fixed and measured in turn as programmed. The data analysis software is also provided by Anton Paar, but data can optionally be stored in TIFF format to be processed by any software that users are familiar with. Among the various sample attachments available from Anton Paar, a goniometer stage for grazing-incidence SAXS/WAXD is employed by many users.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"927-933"},"PeriodicalIF":6.1,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135981/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234163","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

Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching. 拉伸作用下无取向P（3HB）与P（3HB-co- 3hh）的层次结构变化差异

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-04-25 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002365

Masato Arakawa, Taizo Kabe, Tadahisa Iwata, Mikihito Takenaka

{"title":"Differences in hierarchical structural changes between unoriented P(3HB) and P(3HB-co-3HH) under stretching.","authors":"Masato Arakawa, Taizo Kabe, Tadahisa Iwata, Mikihito Takenaka","doi":"10.1107/S1600576725002365","DOIUrl":"10.1107/S1600576725002365","url":null,"abstract":"Poly[(R)-3-hy-droxy-butyrate] [P(3HB)] is a promising environmentally friendly polymer. However, P(3HB) exhibits brittle fracture, and the brittleness makes P(3HB) unsuitable for practical application. To improve the brittleness, 3-hy-droxy-hexano-ate (3HH) is introduced as a second monomer into P(3HB). The random copolymer P(3HB-co-3HH) shows a reduction in brittleness. In this paper, we investigate the changes in the hierarchical structures in unoriented P(3HB) and P(3HB-co-11mol%-3HH) during uniaxial stretching using in situ ultra-small-angle, small-angle and wide-angle X-ray scattering to clarify the effects of the introduction of 3HH. We reveal that the introduction of amorphous component units to P(3HB) not only suppresses crystallization and reduces crystal thickness on the nanometre scale but also destabilizes the crystal structure. We observed stretch-induced density fluctuations near the yield point by in situX-ray scattering, showing heterogeneous deformation on scales from slightly larger than the lamellae to submicrometres in P(3HB) and on the submicrometre scale in its copolymer under uniaxial stretching. The enhancement of density fluctuations in the copolymer was smaller than that in P(3HB) because stress dispersion was caused by the hierarchical structure formed with the suppression of crystallization.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"886-896"},"PeriodicalIF":6.1,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135995/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234168","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

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal. 基于分析仪的x射线相衬成像，使用前向衍射o光束在几毫米厚的Bragg-case不对称切割晶体中成像。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-04-25 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725002985

Marcelo Goncalves Honnicke, Juliana Manica, XianRong Huang

引用次数: 0