Tight-binding potentials permitted a straightforward separation of the binding and repulsive contributions to the total energy. This could be exploited in molecular dynamics runs in order to correlate the local atomic structure with the diffusion paths and the activation energies for silicon mobility in TiSi2. Attention was focussed on self-diffusion at high temperatures and a relationship was deduced between the crystal structures and the diffusion paths for the two competing phases.

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