Pub Date : 2024-10-01DOI: 10.1107/S1600576724008355
Peter C. Metz, Michael R. Koehler, Katharine Page
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 BaTiO3 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.
随着现代 X 射线源、光学器件和探测器的发展，实验室原子对分布函数数据的测量得到了改善，理想样品的采集时间仅需几分钟。本文研究了使用汇聚束配置和银 X 射线管从标准硅粉末和 10 纳米 BaTiO3 纳米立方体获得的原子对分布函数数据的分辨率效应。椭圆形多层 X 射线反射镜反射了非三维 X 射线光谱，并引入了普通准聚焦发散光束实验室衍射中通常不处理的分辨率效应。使用基本参数方法对这些分辨率效应进行了建模，并展示了这对所得到的还原原子对分布函数数据的解释和建模的影响。
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Pub Date : 2024-10-01DOI: 10.1107/S1600576724008203
A. S. Gorkusha, S. V. Cherepanova, S. V. Tsybulya
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 An+1BnO3n+1 (n = 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.
对 Ruddlesden-Popper 系列 (RP) 层状透辉石型四方相的两种代表衍射图样进行了理论分析，其通式为 An+1BnO3n+1 (n = 1, 2)，在很大浓度范围内含有 RP 缺陷（层交替缺陷）。理论计算的结果今后可用于正确解释 X 射线粉末衍射实验数据，以及定量估计这类化合物的化学计量偏差和结构完美性。
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Pub Date : 2024-09-25DOI: 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
FullProfAPP 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. FullProfAPP 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. FullProfAPP wraps around the refinement program FullProf [Rodríguez-Carvajal (1993), Physica B, 192, 55–69] and offers the flexibility of user-defined workflows by accessing and editing FullProf's input files and triggering its execution as necessary. FullProfAPP is distributed as open-source software and is presently available for Windows and Linux operating systems.
FullProfAPP 是一款软件工具，用于对大量粉末衍射图样进行数据处理、细化和可视化。它具有直观的图形用户界面，可无缝地完成各种任务。其中包括进行全剖面相搜索、顺序和高通量里特维尔德细化，以及管理背景（和峰值）检测。FullProfAPP 还提供与晶体学数据库的便捷交互，并支持可视化和导出描述细化结果的高质量像素和矢量图形等功能。FullProfAPP 围绕着细化程序 FullProf [Rodríguez-Carvajal (1993)，Physica B，192，55-69]，通过访问和编辑 FullProf 的输入文件并在必要时触发其执行，为用户定义工作流程提供了灵活性。FullProfAPP 作为开源软件发布，目前可用于 Windows 和 Linux 操作系统。
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