An atomistic simulation method was presented, by means of which diffuse X-ray scattering could be calculated for an arbitrary finite-size defect in any material for which reliable interatomic force models existed. The results of the method were demonstrated for point defects, defect clusters and dislocations. It was shown that surface effects upon diffuse scattering, which could be important in the investigation of shallow implantation damage, would be negligible in most practical 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