Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide

Guillaume Lucas (1) , Laurent Pizzagalli (1)

1 LMP - Laboratoire de métallurgie physique

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We carefully investigated the limits of this approach. Our work shows that it is possible to calculate displacement energies with first principles accuracy in silicon carbide, and suggests that it may be also the case for other covalent materials.

Mots clés: threshold displacement energies; ab initio molecular dynamics; silicon carbide

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Autre [cond-mat.other]

Guillaume Lucas, Laurent Pizzagalli. Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2005, 72 (16), pp.161202R. ⟨10.1103/PhysRevB.72.161202⟩. ⟨hal-00170874⟩