FREE-ENERGIES, STRUCTURES, AND DIFFUSION OF POINT-DEFECTS IN SI USINGAN EMPIRICAL POTENTIAL

The cumulant-expansion and the thermodynamic-integration techniques, a long with others, were considered for electrically neutral point-defec t free energies of formation and migration. The thermodynamic integrat ion method was found to be best. Free energies, enthalpies, and entrop ies of both formation and migration were evaluated as a function of te mperature using the Tersoff3 potential-energy function for a variety o f types of point defects. Equilibrium point-defect populations and dif fusion coefficients have been evaluated as a function of temperature. Near the silicon melting temperature, Frenkel-defect formation was sim ulated to show that no activation barrier exists for point-defect reco mbination.