Silicon self-diffusion constants by tight-binding molecular dynamics

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  • 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.


Original languageEnglish
Article number233203
Pages (from-to)1-3
Number of pages3
JournalPhysical Review B
Issue number23
Publication statusPublished - 15 Dec 2001
MoE publication typeA1 Journal article-refereed

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