Browsing by Department "University of Cagliari"
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- Silicon self-diffusion constants by tight-binding molecular dynamics
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä(2001-12-15) Jääskeläinen, Anna; Colombo, Luciano; Nieminen, RistoThe 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.