PNNL

Abstract

Molecular dynamics and molecular static calculations have been performed using the empirical many-body interatomic potential to obtain the formation and binding energies of relaxed configuration of vacancy clusters in ß-SiC, which are necessary when the nucleation and growth process of clusters is investigated. The formation energy of vacancy clusters in ß-SiC depends on the size, vacancy composition, and vacancy configuration of clusters. When the size and vacancy composition of clusters are given, the vacancy configuration of clusters with the lowest formation energy is 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 clusters is quite high or quite low, the formation property of antisite defects in clusters becomes a key factor to determine the stable configuration of clusters.