Influence of interatomic potentials in MD investigation of ordering in α-SiC

摘要

Molecular dynamics (MD) simulations of α-SiC using several Tersoff potentials have been performed and their influences on structure ordering were studied. It was found that using different potential cutoffs leads to remarkably different structures. An abrupt cutoff at 2.5 A greatly increases the chemical ordering of α-SiC by disfavoring the formation of Si-Si bonds. In addition, annealing of SiC cascades embedded in β-SiC was simulated, and the final structures were compared. Again, much stronger topological and chemical ordering was observed in the structure modeled with the 2.5 A potential cutoff.