Self-diffusion of silicon in TiSi2 competing phases by tight-binding molecular dynamics

Tight-binding (TB) potentials allow for a straightforward separation of the binding and repulsive contributions in the total energy. This issue can be used in molecular dynamics runs to correlate the local atomic structure to the diffusion paths and the activation energies of silicon mobility in TiSi2, which is the most common material for metallisations and local interconnects in microelectronic devices. In this work we focus on the self-diffusion process at high temperature and a relation between the crystal structures and the diffusion paths for the two competing phases is drawn.