Fully Atomistic Analysis Of Diffuse X-Ray Scattering Spectra Of Silicon Defects

Diffuse X-ray scattering is a useful method for studying defects in silicon and metals. Although the traditional approaches of analyzing experimental diffuse X-ray scattering data have given much information about the size of defects and defect clusters, they are not very well suited for determining the atomic configuration. We present a fully atomistic computational method to calculate the diffuse X-ray scattering line profile of an arbitrary atomic configuration, and compare line profiles of point defects and Frenkel pair configurations with experiment. INTRODUCTION Diffuse X-ray scattering is one of relatively few experimental methods available for studying the atomic structure of defects in crystals. The method is based on measuring the X-ray diffraction lineshape adjacent to a Bragg peak. The interpretation of the measured lineshapes relies on a well-developed continuum theory (see e.g. [1, 2]), which has yielded much valuable information on the size and structure of defects in me..