RMCProfile7: reverse Monte Carlo for multiphase systems.

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

Journal of Applied Crystallography Pub Date : 2024-07-31 eCollection Date: 2024-08-01 DOI:10.1107/S1600576724004175

Wojciech A Sławiński, Christopher J Kerr, Yuanpeng Zhang, Helen Y Playford, Martin T Dove, Anthony E Phillips, Matthew G Tucker

引用次数: 0

Abstract

This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.

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RMCProfile7：多相系统的反向蒙特卡罗。

这项工作介绍了一个完全重写版本的程序 RMCProfile（第 7 版），这是一个用于分析全散射数据的大型反向蒙特卡罗建模软件。RMCProfile7 的主要新功能是能够同时细化多个相，这与当前的许多研究领域（如能源材料、催化和工程）息息相关。其他新功能包括改进了对分子势和刚体细化以及多个不同数据集的支持。现在还提供了经验分辨率校正和计算对分布函数的反傅里叶变换。RMCProfile7 可在 https://rmcprofile.ornl.gov/ 免费下载。

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.