Point defects and stacking faults in TiSi2 phases by tight binding moleculardynamics

Abstract

Tight binding molecular dynamics is used to predict the structure and the totalenergy of the most relevant intrinsic point defects in C54 and C49 TiSi2. Thecomparison between the relative formation energies of point defects of the twophases in contact with a Si substrate suggests that the metastable C49form has a higher concentration of point defects. In particular, we pointout that Si vacancies and (010) stacking faults should be quite commonin the C49 structure. This issue could be important in explaining thekinetic advantage of the latter phase in film growth by solid state reaction.