Silicon self-diffusion constants by tight-binding molecular dynamics
Research output: Contribution to journal › Article › Scientific › peer-review
|Number of pages||3|
|Journal||Physical Review B|
|Publication status||Published - 15 Dec 2001|
|MoE publication type||A1 Journal article-refereed|
- University of Cagliari
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics scheme to compute formation free energies of native point defects in bulk silicon. By combining previous simulated diffusivity data with present free-energy estimates, we present a thorough quantum-mechanical picture of self-diffusion in silicon that is both consistent with the state-of-the-art experimental data and able to predict separately the vacancy and self-interstitial contributions.