Point defects and stacking faults in TiSi₂phases by tight binding molecular dynamics

Abstract

Tight binding molecular dynamics is 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 suggests that the metastable C49 form has a higher concentration of point defects. In particular, we point 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.

Diffusion Rates of Components in Metal-Silicides Depending on Atomic Number of Refractory Metal Component

“…Since the TiSi 2 phase grows by the diffusion of Si, it is evident that vacancies are present mainly on the Si sublattice with a negligible concentration of vacancies on Ti sublattice. This conclusion agrees with recent computations of the defect formation energies in TiSi 2 by tight binding molecular dynamics [33].…”

Ab initio calculations of the structural and elastic properties of CoSi2

“…In addition to a lot of experimental research works, TiSi 2 and CoSi 2 have also been extensively studied from the theoretical views [8][9][10][11]. Walter et al have performed the linear-muffin-tin-orbital (LMTO) method to investigate the electronic structure of NiSi 2 and CoSi 2 in both the fluorite and the hypothetical adamantane structure.…”