Composition dependence of formation energy of self-interstitial atom clusters in β-SiC: Molecular dynamics and molecular statics calculations

Molecular dynamics and molecular statics calculations have been performed using an empirical many-body interatomic potential to obtain the formation energy of relaxed configuration of self-interstitial atom (SIA) clusters with three chemical composition ratios of silicon- and carbon interstitials in cubic silicon carbide (β-SiC), which is necessary when nucleation and growth process of SIA-clusters are investigated. The formation energy of SIA-clusters in β-SiC depends on the size, composition and configuration of clusters. For each composition ratio, the formation energy has been described using a polynomial function of cluster size. The resultant equations show the applicability to a wide range of cluster size, in which the rationale may be explained by the number of each type of dimer bond around an SIA in an SIA-cluster.