Premium
Application of the reverse Monte Carlo method to crystalline materials
Author(s) -
Tucker Matthew G.,
Dove Martin T.,
Keen David A.
Publication year - 2001
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188980100930x
Subject(s) - reverse monte carlo , monte carlo method , cristobalite , materials science , range (aeronautics) , crystallite , bragg peak , bragg's law , quartz , computational physics , optics , physics , neutron diffraction , diffraction , mathematics , statistics , beam (structure) , metallurgy , composite material
An implementation of the reverse Monte Carlo (RMC) method for the study of crystalline materials from polycrystalline neutron total scattering data is presented. The new feature is that explicit account is taken of the intensities of Bragg peaks, which are extracted from the data using the Pawley method. The use of Bragg peaks ensures that the RMC models reproduce both the long‐range and the short‐range order reflected in the experimental data. The relative effects of different contributions to the data sets in the RMC method are assessed and successful applications are illustrated using the quartz and cristobalite polymorphs of silica as examples.