Application of the embedded-atom method to liquid transition metals

Abstract

The recently developed embedded-atom method (EAM) of Daw and Baskes [Phys. Rev. B 29, 6443 (1984); Phys. Rev. Lett. 50, 1285 (1983)] is applied to the description of liquid transition metals. A particular set of EAM functions fitted to bulk solid properties is then used to compute the static structure factor and theoretical pressure at the experimental zero-pressure density of various liquid transition metals. The results are in good agreement with experimental data, thus supporting the overall validity of the approach. Further, a systematic prescription for the determination of approximate pair potentials, as well as three- or more-body interactions, from the EAM formalism is presented and shown to give results for the pair correlations in good agreement with the full theory. Finally, the numerical values of the EAM functions used in the calculations for Ni, Pd, Pt, Cu, Ag, and Au are given.