Surface energies and surface relaxation at TiSi2 competing phases

In this paper, we provide an estimate of the energy and the relaxed structure for some low index surfaces of TiSi2 phases, as obtained by molecular dynamics simulations with an original tight binding potential. Comparison of the average surface tensions for C54 and C49 competing crystal structures is also obtained by the data of spherical clusters with increasing radius. We show that the C49 form displays a lower surface energy, and that in both cases surface relaxations and reconstructions are produced by an inward motion of the surface Ti atoms.