Phys. Rev. B 64, 233203 (2001) [3 pages]Silicon self-diffusion constants by tight-binding molecular dynamicsReceived 16 May 2001; revised 19 July 2001; published 29 November 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.64.233203
DOI:
10.1103/PhysRevB.64.233203
PACS:
66.30.Hs, 61.72.Ji, 61.72.Bb
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