A theoretical and computer simulation study of the static structure and thermodynamic properties of liquid transition metals using the embedded atom model

Using the Voter and Chen (VC) version of the embedded atom model, we perfor med molecular dynamics simulations to compute the static structure factors and some thermodynamic properties of Ni, Pd. Pt, Cu, Ag and Au in the liqui d phase. The computations were carried out using both the full embedded ato m model and a pair-potential approximation: both afforded quite similar res ults for all the metals considered. The pair-potential molecular dynamics r esults were in agreement with those afforded by the variational modified hy pernetted chain theory using the same potentials, which confirms the accura cy of this theory for describing the static properties of liquid transition metals. Simulated and theoretical results were also compared with availabl e experimental data, and the origin of the discrepancies observed is discus sed. (C) 1999 Elsevier Science B.V. All rights reserved.