THE INTERPRETATION OF SINGLE-CRYSTAL DIFFUSE-SCATTERING USING REVERSEMONTE-CARLO MODELING

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