After a brief review of the basic properties of TiSi2phases recently obtained by molecular dynamics simulations, we show the self-diffusing species at high temperatures in both the C54 and C49 structures to be silicon, by hopping through a first neighbours network. The kinetic parameters and the diffusion paths for Si diffusion by vacancies and interstitials are reported, pointing out that diffusion in the C49 structure by SiI vacancies is strongly favoured, due to the very low formation energy they display.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Surfaces, Coatings and Films
- Electrical and Electronic Engineering