{"title":"Data quality in laboratory convergent-beam X-ray total scattering","authors":"Peter C. Metz, Michael R. Koehler, Katharine Page","doi":"10.1107/S1600576724008355","DOIUrl":null,"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":5.2000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1107/S1600576724008355","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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。
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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