The energetics of point defects in β-SiC were investigated using atomistic calculations with the empirical interatomic potential, where a simple static relaxation method and a dynamic relaxation method were separately employed. In addition to formation energy of isolated silicon interstitials, migration energies for interstitials and vacancies obtained from the dynamic relaxation method were much lower than those obtained from the simple static relaxation method. It indicated that the dynamic relaxation method possibly could provide more relaxed defect configuration than the simple static relaxation method.

Energetics of Defects in β-SiC under Irradiation. Y.Watanabe, K.Morishita, A.Kohyama, H.L.Heinisch, F.Gao: Nuclear Instruments and Methods in Physics Research B, 2009, 267[18], 3223-6