Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide
- Laboratoire de Metallurgie Physique, CNRS UMR 6630, Universite de Poitiers, Boite Postale 30179, 86962 Futuroscope Chasseneuil Cedex (France)
Using first-principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. We found rather anisotropic values, with an average of 19 eV (38 eV) for the C sublattice (Si sublattice), respectively. Those are close to the experimental consensus, and relaxed configurations are in good agreement with recent works on the stability of point defects in silicon carbide. We carefully investigated the limits of our approach. Our paper shows that displacement energies and associated Frenkel pairs could be determined with first-principles accuracy in silicon carbide, and suggests that it may be also the case for other covalent materials.
- OSTI ID:
- 20719641
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 72, Issue 16; Other Information: DOI: 10.1103/PhysRevB.72.161202; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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