hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS.

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI:10.1107/S1600576724011749

Karsten Mesecke

引用次数: 0

Abstract

If discrete or low-dimensional structure models are placed in large supercells in space group P1, the intrinsic periodicity of the Rietveld method is disrupted and their structural sites are scanned by millions of hkls. This allows a Rietveld-compatible calculation of diffuse scattering and small-angle scattering which is demonstrated here for a benzene molecule, a PbS quantum dot, a hydroxy-apatite nano-fibril and turbostratic carbon. Total scattering patterns are compared with the Debye scattering equation and accompanied by composite pair distribution function modelling using the same models.

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基于hkl的离散低维结构模型的总散射图计算。

如果将离散或低维结构模型放置在空间群P1的大型超单元中，Rietveld方法的固有周期性被破坏，其结构位点被百万hkls扫描。这使得漫射散射和小角度散射的rietveld相容计算成为可能，这里展示了苯分子、PbS量子点、羟基磷灰石纳米纤维和涡层碳。将总散射模式与Debye散射方程进行了比较，并采用相同的模型进行了复合对分布函数建模。

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

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

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.