Tight binding molecular dynamics was used to predict the structure and the total energy of the most relevant intrinsic point defects in C54 and C49 TiSi2. The comparison between the relative formation energies of point defects of the two phases in contact with a Si substrate suggested that the metastable C49 form had a higher concentration of point defects. In particular, it was pointed out that Si vacancies and (010) stacking faults should be quite common in the C49 structure. This issue could be important in explaining the kinetic advantage of the latter phase in film growth by solid state reaction.

Point Defects and Stacking Faults in TiSi2 Phases by Tight Binding Molecular Dynamics. M.Iannuzzi, P.Raiteri, M.Celino, L.Miglio: Journal of Physics - Condensed Matter, 2002, 14[41], 9535-53