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 TiS i2, which is the most common material for metallisations and local intercon nects in microelectronic devices. In this work we focus on the self-diffusi on process at high temperature and a relation between the crystal structure s and the diffusion paths for the two competing phases is drawn. (C) 2001 E lsevier Science B.V. All rights reserved.