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教育中的X射线粉末衍射。第一部分。布拉格峰轮廓。

X-ray powder diffraction in education. Part I. Bragg peak profiles.

作者信息

Dinnebier Robert, Scardi Paolo

机构信息

Max Planck Institute for Solid State Research, Heisenbergstrasse 1, Stuttgart, 70569, Germany.

Department of Civil, Environmental and Mechanical Engineering, University of Trento, via Mesiano 77, Trento, 38123, Italy.

出版信息

J Appl Crystallogr. 2021 Oct 27;54(Pt 6):1811-1831. doi: 10.1107/S1600576721009183. eCollection 2021 Dec 1.

DOI:10.1107/S1600576721009183
PMID:34963769
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8662968/
Abstract

A collection of scholarly scripts dealing with the mathematics and physics of peak profile functions in X-ray powder diffraction has been written using the Wolfram language in . Common distribution functions, the concept of convolution in real and Fourier space, instrumental aberrations, and microstructural effects are visualized in an interactive manner and explained in detail. This paper is the first part of a series dealing with the mathematical description of powder diffraction patterns for teaching and education purposes.

摘要

利用Wolfram语言编写了一系列关于X射线粉末衍射中峰形函数的数学和物理的学术脚本。常见的分布函数、实空间和傅里叶空间中的卷积概念、仪器像差和微观结构效应以交互式方式呈现并详细解释。本文是用于教学目的的粉末衍射图谱数学描述系列文章的第一部分。

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Fundamental Parameters Line Profile Fitting in Laboratory Diffractometers.实验室衍射仪中的基本参数线轮廓拟合
J Res Natl Inst Stand Technol. 2004 Feb 1;109(1):1-25. doi: 10.6028/jres.109.002. Print 2004 Jan-Feb.
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A general approach for determining the diffraction contrast factor of straight-line dislocations.一种确定直线位错衍射衬度因子的通用方法。
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Whole powder pattern modelling.全粉末模式建模
Acta Crystallogr A. 2002 Mar;58(Pt 2):190-200. doi: 10.1107/s0108767301021298. Epub 2002 Feb 7.
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Diffraction line profiles from polydisperse crystalline systems.多分散晶体系统的衍射线轮廓
Acta Crystallogr A. 2001 Sep;57(Pt 5):604-13. doi: 10.1107/s0108767301008881. Epub 2001 Sep 1.