Silicon self-diffusion constants by tight-binding molecular dynamics
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© 2001 American Physical Society (APS). This is the accepted version of the following article: Jääskeläinen, Anna & Colombo, Luciano & Nieminen, Risto M. 2001. Silicon self-diffusion constants by tight-binding molecular dynamics. Physical Review B. Volume 64, Issue 23. 233203/1-3. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.233203, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.64.233203.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2001
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Mcode
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Language
en
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233203/1-3
Series
Physical Review B, Volume 64, Issue 23
Abstract
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.Description
Keywords
silicon, self-diffusion
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Citation
Jääskeläinen, Anna & Colombo, Luciano & Nieminen, Risto M. 2001. Silicon self-diffusion constants by tight-binding molecular dynamics. Physical Review B. Volume 64, Issue 23. 233203/1-3. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.233203.