A note on the relation of anisotropic peak broadening with lattice symmetry in powder diffraction.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2025-05-01 Epub Date: 2025-04-24 DOI:10.1107/S2053273325003134

Piotr Fabrykiewicz

引用次数: 0

Abstract

A bridge is established between the Gregorkiewitz & Boschetti [Acta Cryst. (2024), A80, 439-445] and Stephens [J. Appl. Cryst. (1999), 32, 281-289] formalisms of anisotropic peak broadening in powder diffraction. The paper by Gregorkiewitz & Boschetti presented formulas describing position shifts of low-symmetry peaks due to different lattice relaxation schemes. Anisotropic peak broadening caused by lattice relaxation can be parameterized by the variance of slightly dispersed peaks' positions. The calculated variances are compared with formulas from the widely used phenomenological model of anisotropic peak broadening by Stephens. Specific relations between anisotropic peak broadening parameters can be a hint of a possible unresolved peak splitting due to lattice symmetry lowering.

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粉末衍射中各向异性峰展宽与晶格对称关系的注解。

在Gregorkiewitz和Boschetti[晶体学报]之间建立了一座桥梁。[J] .地球科学进展，2016,33(2):449 -445。达成。结晶的。粉末衍射中各向异性峰展宽的形式[j] .(1999), 32, 281-289。Gregorkiewitz & Boschetti的论文给出了描述不同晶格松弛方案引起的低对称性峰位置移位的公式。晶格松弛引起的各向异性峰展宽可以用微分散峰位置的方差来参数化。将计算的方差与Stephens的各向异性峰展宽的现象学模型的公式进行了比较。各向异性峰展宽参数之间的特定关系可以暗示由于晶格对称性降低而可能存在未解决的峰分裂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.