Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide
Using first principles molecular dynamics simulations, we have recently 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 have also investigated the stability of several Frenkel pairs, using transition state theory and constrained path calculations.
B. Pichaud, A. Claverie, D. Alquier, H. Richter and M. Kittler
G. Lucas and L. Pizzagalli, "Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide", Solid State Phenomena, Vols. 108-109, pp. 671-676, 2005