Molecular dynamics and integral equation study and thermodynamics of polyvalent liquid metals

We report a study of structural and thermodynamic properties of liquid aluminium, thallium, and lead by molecular dynamics (MD) simulations as well as integral equation (IE) theory. As an input, we consider an effective pair potential constructed within the framework of the second-order pseudopotential perturbation theory using a model potential initially designed for the solid state. Comparing our MD results of thermodynamic melting temperature and static structure with experimental data, we show that the pseudopotential used is transferable to the liquid state near the melting point for Tl and Pb, and to a lesser extent for Al. From a theoretical point of view, we find that an JE method of the hypernetted-chain-type gives reasonable results for the structure factor and isothermal compressibility for these elements whose interactions have a marked ionic character. (c) 2007 Elsevier B.V. All rights reserved.