SURFACE AND BULK PROPERTIES OF METALS MODELED WITH SUTTON-CHEN POTENTIALS

The values for surface energies, surface stresses and surface relaxation for (111), (100) and (110) faces of face-centered-cubic metals modelled by the semi-empirical many-body potentials of Sutton and Chen have been determined. The (I x 2) reconstruction of the (110) surface is predicted to be energetically stable for platinum and gold and not for other metals. The temperature dependence of bulk properties were investigated and values for specific heats and linear expansion coefficients are determined. Premelting behaviour on platinum, gold, silver, rhodium and iridium was investigated by carrying out molecular dynamics simulations at a number of temperatures up to the bulk melting point and monitoring surface order, surface energies and stress. The dynamics of atomic diffusion near the melting point was investigated.