Tight-binding simulations were made of hydrogen diffusion in silicon at 800 to 1800K. It was shown that the diffusion law deviated from the high-temperature Arrhenius plot below 1200K, and the diffusion coefficient was computed for a region where no experimental data were available. The diffusion mechanism and path were observed during very long simulations. It was demonstrated that hydrogen diffused via jumps; avoiding low valence charge density regions. Observations of jumps between non nearest-neighbor bond-center sites were reported.

Hydrogen Diffusion in Silicon from Tight-Binding Molecular Dynamics. Panzarini, G., Colombo, L.: Physical Review Letters, 1994, 73[12], 1636-9