MOLECULAR-DYNAMICS DETERMINATION OF DEFECT ENERGETICS IN BETA-SIC USING 3 REPRESENTATIVE EMPIRICAL POTENTIALS

The determination of formation and migration energies of point and clu stered defects in SiC is of critical importance to a proper understand ing of atomic phenomena in a wide range of applications. We present he re calculations of formation and migration energies of a number of poi nt and clustered defect configurations. A newly developed set of param eters for the modified embedded-atom method (MEAM) is presented. Detai led molecular dynamics calculations of defect energetics using three r epresentative potentials, namely the Pearson potential, the Tersoff po tential and the MEAM, have been performed. Results of the calculations are compared to first-principles calculations and to available experi mental data. The results are analysed in terms of developing a consist ent empirical interatomic potential and are used to discuss various at omic migration processes.