MODEL INTERATOMIC POTENTIAL FOR SIMULATIONS IN SELENIUM

摘要: A three-body, effective interatomic potential is described for selenium. The form similar to that used sulfur by Stillinger and Weber, the parameters are determined using structures energies of Se clusters (${\mathrm{Se}}_{2}$-${\mathrm{Se}}_{8}$), known from experiment density functional calculations, refined data various crystal phases. reproduces main structural dynamical features molecules crystals, we give results structures, binding energies, vibrations, elastic constants different \textcopyright{} 1996 American Physical Society.