Defect energetics of b-SiC using a new tight-binding molecular dynamics model

We present the calibration of a semi-empirical and orthogonal tight-binding total energy model for defect energetics in b-SiC, as based on a state-of-the-art ab initio data base for the formation energies of carbon and silicon vacancies, antisites, and self-interstitials. The present total energy model is further applied within a molecular dynamics framework to investigate the silicon and carbon interstitial defect contribution to the self-diffusion in b-SiC. We provide a fully atomistic model for both migration path and diffusivity, giving also a quantitative estimation of energy migration barriers. 2004 Elsevier B.V. All rights reserved.