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

Diffuse x-ray scattering is a powerful means to study the structure of defe cts in crystalline solids. The traditional analysis of diffuse x-ray scatte ring experiments relies on analytical and numerical methods which are not w ell 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 reli able interatomic force models exist. We present results of the method for p oint defects, defect clusters and dislocations in semiconductors and metals , and show that surface effects on diffuse scattering, which might be impor tant for the investigation of shallow implantation damage, will be negligib le in most practical cases. We also compare the results with x-ray experime nts on defects in semiconductors to demonstrate how the method can be used to understand complex damage configurations. (C) 2000 American Institute of Physics. [S0021-8979(00)06017-5].