It was noted that tight-binding potentials permitted a straightforward separation of the binding and repulsive contributions to the total energy. This result could be used in molecular dynamics simulations in order to relate the local atomic structure to the diffusion paths and the activation energies of Si. Attention was focussed here upon self-diffusion at high temperature, and a relationship was identified between the crystal structures and diffusion paths of 2 competing phases.

Self-Diffusion of Silicon in TiSi2 Competing Phases by Tight-Binding Molecular Dynamics. M.Iannuzzi, P.Raiteri, L.Miglio: Computational Materials Science, 2001, 20[3-4], 394-400