On the basis of molecular dynamics simulations, it was shown that the self-diffusing species at high temperatures, in both the C54 and C49 structures, was Si; which migrated by hopping through a first-nearest neighbour network. The kinetic parameters and the diffusion paths for Si diffusion via vacancies and interstitials were derived. It was pointed out that diffusion in the C49 structure, via Si vacancies, was strongly favoured; due to their very low formation energy.

Silicon Diffusion in Competitive TiSi2 Phases by Molecular Dynamics Simulations. L.Miglio, M.Iannuzzi, P.Raiteri, M.Celino: Microelectronic Engineering, 2001, 55[1-4], 83-92