Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials

Abstract

The determination of formation and migration energies of point and clustered defects in SiC is of critical importance to a proper understanding of atomic phenomena in a wide range of applications. We present here calculations of formation and migration energies of a number of point and clustered defect configurations. A newly developed set of parameters for the modified embedded-atom method (MEAM) is presented. Detailed molecular dynamics calculations of defect energetics using three representative potentials, namely the Pearson potential, the Tersoff potential and the MEAM, have been performed. Results of the calculations are compared to first-principles calculations and to available experimental data. The results are analysed in terms of developing a consistent empirical interatomic potential and are used to discuss various atomic migration processes.