Use of Monte Carlo simulation for the interpretation and analysis of diffuse scattering

With the development of computer simulation methods there is, for the first time, the possibility of having a single general method that can be used for any diffuse scattering problem in any type of system. As computers get ever faster it is expected that current methods will become increasingly powerful and applicable to a wider and wider range of problems and materials and provide results in increasingly fine detail. In this article we discuss two contrasting recent examples. The first is concerned with the two polymorphic forms of the pharmaceutical compound benzocaine. The strong and highly structured diffuse scattering in these is shown to be symptomatic of the presence of highly correlated molecular motions. The second concerns Ag⁺ fast ion conduction in the pearceite/polybasite family of mineral solid electrolytes. Here Monte-Carlo simulation is used to model the diffuse scattering and gain insight into how the ionic conduction arises.