A first tight-binding molecular dynamics simulation was made of H diffusion in Si at temperatures of between 800 and 1800K. It was shown that the diffusivity deviated from the high-temperature Arrhenius plot at temperatures below 1200K, and the diffusion coefficient was calculated in a region for which no experimental data were available. The diffusion mechanism and path were observed during very long simulations. It was demonstrated that H diffused via jumps; avoiding low valence charge density regions. Observations were reported of jumps between non nearest-neighbor bond-center sites.

G.Panzarini, L.Colombo: Physical Review Letters, 1994, 73[12], 1636-9