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 performed molecular dynamics simulations to compute the static structure factors and some thermodynamic properties of Ni, Pd. Pt, Cu, Ag and Au in the liquid phase. The computations were carried out using both the full embedded atom model and a pair-potential approximation: both afforded quite similar results for all the metals considered. The pair-potential molecular dynamics results were in agreement with those afforded by the variational modified hypernetted chain theory using the same potentials, which confirms the accuracy of this theory for describing the static properties of liquid transition metals. Simulated and theoretical results were also compared with available experimental data, and the origin of the discrepancies observed is discussed. (C) 1999 Elsevier Science B.V. All rights reserved.