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单晶中漫散射和相关无序的反向蒙特卡罗精修

: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals.

作者信息

Morgan Zachary J, Zhou Haidong D, Chakoumakos Bryan C, Ye Feng

机构信息

Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.

Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA.

出版信息

J Appl Crystallogr. 2021 Nov 23;54(Pt 6):1867-1885. doi: 10.1107/S1600576721010141. eCollection 2021 Dec 1.

DOI:10.1107/S1600576721010141
PMID:34963773
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8662963/
Abstract

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice BaCoO(CO), refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

摘要

已开发出一个用户友好型程序，用于用反向蒙特卡罗方法分析单晶的漫散射。该方法允许从具有磁性或结构（占位和/或位移）无序的原子超胞中细化相关无序。该程序用Python编写，并针对性能和效率进行了优化。用传统中子散射数据得到的两个用户案例的细化结果证明了该方法和所开发程序的有效性。以天然存在的磁性矿物方铁锰矿为例，结果表明，与直接从倒易空间图案计算得到的对分布函数相比，计算得到的三维自旋对相关性具有更精细的实空间分辨率。对于三角晶格BaCoO(CO)，结合占位和位移无序的细化来提取碳酸根分子的一维链内相关性，这些碳酸根分子会向相邻的空位移动以适应由静电相互作用引起的应变。该程序打包有图形用户界面，并且可扩展以满足收集漫散射数据的单晶衍射仪仪器的需求。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc57/8662963/662bb3b1abb2/j-54-01867-fig16.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc57/8662963/662bb3b1abb2/j-54-01867-fig16.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc57/8662963/59550873e457/j-54-01867-fig1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bc57/8662963/662bb3b1abb2/j-54-01867-fig16.jpg

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