First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC
Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.
A. Cavallini, H. Richter, M. Kittler and S. Pizzini
L. Pizzagalli and G. Lucas, "First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC", Solid State Phenomena, Vols. 131-133, pp. 247-252, 2008