The interpretation of single-crystal diffuse scattering using reverse Monte Carlo modelling

The scattering from crystals has two components, Bragg and diffuse. In the case of disordered crystalline materials, or those at high temperature, the latter contribution is considerable and contains a great deal of information about any static or thermal disorder in the system. However, interpretation of this diffuse scattering is in general difficult. A new and widely applicable technique for modelling single-crystal diffuse scattering has been developed, which is most useful for the study of disordered crystalline materials. The algorithm, based on the reverse Monte Carlo method, is described in detail, and the information that can be obtained using it is discussed with reference to a study on ice Ih.