Molecular dynamics and molecular static calculations were performed using the

empirical many-body interatomic potential to obtain the formation and binding

energies of relaxed configuration of vacancy clusters in β-SiC, which were

necessary when the nucleation and growth process of clusters was investigated.

The formation energy of vacancy clusters in β-SiC depends on the size, vacancy

composition, and vacancy configuration of clusters. When the size and vacancy

composition of clusters were given, the vacancy configuration of clusters with the

lowest formation energy was primarily given so as to take the smallest number of

dangling bonds. Especially when the fraction of the number of silicon vacancies to

the number of carbon vacancies in a cluster was quite high or quite low, the

formation property of antisite defects in clusters becomes a key factor to determine

the stable configuration of clusters.

Nucleation and Growth of Vacancy Clusters in Β-SiC During Irradiation.

K.Morishita, Y.Watanabe, A.Kohyama, H.L.Heinisch, F.Gao: Journal of Nuclear

Materials, 2009, 386-388, 30-2