Calculation of pair distribution functions for multiphase systems

Abstract

The total scattering method is becoming increasingly popular because of its ability to investigate the structures of disordered crystalline and amorphous materials. Also, in recent years, significant development of total scattering instruments and sample environments has allowed for the study of increasingly complex materials, including multiphase samples. The total scattering formalism has already been well described in the paper by Keen [J. Appl. Cryst. (2001), 34, 172–177] but it was limited to the single phase case. In the present paper the formulae for multiple phase samples (consisting of a physical mixture of two or more distinct phases) are derived for the calculation of pair distribution functions for analysis using reverse Monte Carlo and other methods. The equations for conversion between different representations of the pair distribution function are also provided.