The analysis of single crystal diffuse scattering using the Reverse Monte Carlo method: Advantages and problems

Abstract

The scattering from crystals can be divided into two parts: Bragg scattering and diffuse scattering. The analysis of Bragg diffraction data gives only information about the average structure of the crystal. The interpretation of diffuse scattering is in general a more difficult task. A recent approach of analysing diffuse scattering is based on the Reverse Monte Carlo (RMC) technique. This method minimises the difference between observed and calculated diffuse scattering and leads to one real space structure consistent with the observed diffuse scattering. The first example given in this paper demonstrates the viability of the RMC methods by refining diffuse scattering data from simulated structures showing known occupational and displacement disorder. As a second example, results of RMC refinements of the diffuse neutron- and X-ray scattering of stabilised zirconia (CSZ) are presented. Finally a discussion of the RMC method and an outlook on further developments of this method is given.