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Journal of Applied Crystallography最新文献

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IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1588-1597"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1598-1608"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Data quality in laboratory convergent-beam X-ray total scattering 实验室汇聚束 X 射线全散射的数据质量
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01 DOI: 10.1107/S1600576724008355
Peter C. Metz, Michael R. Koehler, Katharine Page
{"title":"Data quality in laboratory convergent-beam X-ray total scattering","authors":"Peter C. Metz,&nbsp;Michael R. Koehler,&nbsp;Katharine Page","doi":"10.1107/S1600576724008355","DOIUrl":"https://doi.org/10.1107/S1600576724008355","url":null,"abstract":"<p>Measurement of laboratory atomic pair distribution function data has improved with contemporary X-ray sources, optics and detectors, with acquisition times of the order of minutes for ideal samples. This paper examines resolution effects in pair distribution function data obtained using a convergent-beam configuration and an Ag X-ray tube from standard silicon powder and from 10 nm BaTiO<sub>3</sub> nanocubes. The elliptical multilayer X-ray mirror reflects a non-trivial X-ray spectrum and introduces resolution effects not commonly treated in ordinary parafocusing divergent-beam laboratory diffraction. These resolution effects are modeled using the fundamental parameters approach, and the influence this has on interpretation and modeling of the resulting reduced atomic pair distribution function data is demonstrated.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1566-1577"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults 带有 RP 断层的 Ruddlesden-Popper (RP) 四方结构的衍射图样模拟
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01 DOI: 10.1107/S1600576724008203
A. S. Gorkusha, S. V. Cherepanova, S. V. Tsybulya
{"title":"Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults","authors":"A. S. Gorkusha,&nbsp;S. V. Cherepanova,&nbsp;S. V. Tsybulya","doi":"10.1107/S1600576724008203","DOIUrl":"https://doi.org/10.1107/S1600576724008203","url":null,"abstract":"<p>A theoretical analysis of diffraction patterns was performed for two representatives of layered perovskite-type tetragonal phases of the Ruddlesden–Popper series (RP) with the general formula <i>A</i><sub><i>n</i>+1</sub><i>B</i><sub><i>n</i></sub>O<sub>3<i>n</i>+1</sub> (<i>n</i> = 1, 2), which contain RP faults (layer alternation defects) in a wide range of concentrations. The results of theoretical calculations can be used in the future for correct interpretation of X-ray powder diffraction experimental data and for quantitative estimation of the deviation from stoichiometry and structural perfection of this type of compound.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1578-1587"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1650-1666"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1528-1538"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis FullProfAPP: 简化粉末衍射数据分析自动化的图形用户界面
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-09-25 DOI: 10.1107/S1600576724006885
Oier Arcelus, Juan Rodríguez-Carvajal, Nebil A. Katcho, Marine Reynaud, Ashley P. Black, Dimitrios Chatzogiannakis, Carlos Frontera, Jon Serrano-Sevillano, Maha Ismail, Javier Carrasco, Francois Fauth, M. Rosa Palacin, Montse Casas-Cabanas
{"title":"FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis","authors":"Oier Arcelus,&nbsp;Juan Rodríguez-Carvajal,&nbsp;Nebil A. Katcho,&nbsp;Marine Reynaud,&nbsp;Ashley P. Black,&nbsp;Dimitrios Chatzogiannakis,&nbsp;Carlos Frontera,&nbsp;Jon Serrano-Sevillano,&nbsp;Maha Ismail,&nbsp;Javier Carrasco,&nbsp;Francois Fauth,&nbsp;M. Rosa Palacin,&nbsp;Montse Casas-Cabanas","doi":"10.1107/S1600576724006885","DOIUrl":"https://doi.org/10.1107/S1600576724006885","url":null,"abstract":"<p><i>FullProfAPP</i> is a software tool for data processing, refinement and visualization of large collections of powder diffraction patterns. Featuring an intuitive graphical user interface, it seamlessly facilitates a variety of tasks. These include conducting full-profile phase searches, sequential and high-throughput Rietveld refinements, and managing background (and peak) detection. <i>FullProfAPP</i> also provides convenient interaction with crystallographic databases and supports the visualization and export of high-quality pixel and vector graphics depicting the refinement results, among other functionalities. <i>FullProfAPP</i> wraps around the refinement program <i>FullProf</i> [Rodríguez-Carvajal (1993), <i>Physica B</i>, <b>192</b>, 55–69] and offers the flexibility of user-defined workflows by accessing and editing <i>FullProf</i>'s input files and triggering its execution as necessary. <i>FullProfAPP</i> is distributed as open-source software and is presently available for Windows and Linux operating systems.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1676-1690"},"PeriodicalIF":5.2,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-09-25
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1551-1556"},"PeriodicalIF":5.2,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-09-25
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1514-1527"},"PeriodicalIF":5.2,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-09-25
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1539-1550"},"PeriodicalIF":5.2,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142430231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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