RMCProfile: reverse Monte Carlo for polycrystalline materials

Abstract

A new approach to the reverse Monte Carlo analysis of total scattering data from polycrystalline materials is presented. The essential new feature is the incorporation of an explicit analysis of the Bragg peaks using a profile refinement, taking account of the instrument resolution function. Other new features including fitting data from magnetic materials, modelling lattice site disorder and new restraint and constraint options. The new method is demonstrated by a brief review of studies carried out during its development. The new program RMCProfile represents a significant advance in the analysis of polycrystalline total scattering data, especially where the local structure is to be explored within the true constraints of the long-range average structure.