The compatibility of atomistic simulations with continuum methods was tested by applying empirical molecular dynamics to the diffusion of a boron dopant atom. Extended time-scale simulations were made of the diffusion path. Analysis of the position of boron during migration revealed a preference for a kick-out mechanism. The deduced migration length was in excellent agreement with the classical value. The boron diffusion coefficient was analyzed in terms of accelerated diffusion in the presence of silicon self-interstitial oversaturation.

Diffusion of Boron in Silicon: Compatibility of Empirical Molecular Dynamics with Continuum Simulations. Cuny, V., Brulin, Q., Lampin, E., Lecat, E., Krzeminski, C., Cleri, F.: Europhysics Letters, 2006, 76[5], 842-8