It was recalled that diffuse X-ray scattering was a powerful method for studying the structure of defects in crystalline solids. The usual analysis of diffuse X-ray scattering data relied upon analytical and numerical methods which were not best suited to the study of complicated defect configurations. An atomistic simulation method was presented here via which diffuse X-ray scattering could be calculated for an arbitrary finite-sized defect in a material for which reliable interatomic force models existed. The method was applied here to point defects, defect clusters and dislocations in semiconductors and metals. It was shown that surface effects upon diffuse scattering, which might be important in the investigation of shallow implantation damage, would be negligible in most cases.

Atomistic Simulation of Diffuse X-Ray Scattering From Defects in Solids. K.Nordlund, P.Partyka, R.S.Averback, I.K.Robinson, P.Ehrhart: Journal of Applied Physics, 2000, 88[5], 2278-88