Atomistic simulation of diffuse x-ray scattering from defects in solids

Diffuse x-ray scattering is a powerful means to study the structure of defects in crystalline solids. The traditional analysis of diffuse x-ray scattering experiments relies on analytical and numerical methods which are not well suited for studying complicated defect configurations. We present here an atomistic simulation method by which the diffuse x-ray scattering can be calculated for an arbitrary finite-sized defect in any material where reliable interatomic force models exist. We present results of the method for point defects, defect clusters and dislocations in semiconductors and metals, and show that surface effects on diffuse scattering, which might be important for the investigation of shallow implantation damage, will be negligible in most practical cases. We also compare the results with x-ray experiments on defects in semiconductors to demonstrate how the method can be used to understand complex damage configurations.