Calculations were performed by using a Stillnger-Weber interatomic potential to study the dynamic properties of boron diffusion in SiGe alloys. The fitted Stillnger-Weber models reproduced the experimental vibrational frequencies of B-Ge and the ab initio calculated stable structure of a substitutional boron in a Ge matrix. Molecular dynamics simulations of boron diffusion in Si, as compared to that in SiGe alloys, suggested that differing trapping mechanisms predominated. It was observed that the number of Si and Ge interstitials increased as the Ge concentration increased, reaching a maximum of 50%Ge, and then decreased with increasing Ge up to 100%.

Molecular Dynamics Simulations of Boron Diffusion in SiGe. Wang, L., Clancy, P.: Journal of Applied Physics, 2004, 96[4], 1939-46