Calibration of a semi-empirical and orthogonal tight-binding total-energy model for defect energetics in β-SiC was presented, based upon a state-of-the-art ab initio data-base for the formation energies of C and Si vacancies, antisites and self-interstitials. The present total-energy model was then applied, within a molecular dynamics framework, in order to investigate the Si and C interstitial defect contribution to self-diffusion in β-SiC. A fully atomistic model was provided for both the migration path and the diffusivity; also giving a quantitative estimate of the migration barrier energies.

Defect Energetics of β-SiC using a New Tight-Binding Molecular Dynamics Model. M.Salvador, J.M.Perlado, A.Mattoni, F.Bernardini, L.Colombo: Journal of Nuclear Materials, 2004, 329-333[2], 1219-22