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 Ba3Co2O6(CO3)0.7, 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.
Funder
U.S. Department of Energy, Office of Basic Energy Sciences
Oak Ridge National Laboratory
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
Reference59 articles.
1. Bilbao Crystallographic Server. II. Representations of crystallographic point groups and space groups
2. Bilbao Crystallographic Server: I. Databases and crystallographic computing programs
3. Ashcroft, N. W. & Mermin, N. D. (1976). Solid State Physics. New York: Holt, Rinehart and Winston.
4. Ayachit, U. (2015). The Paraview Guide (Full Color Version): a Parallel Visualization Application. Kitware.
Cited by
7 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献