Liquid structure of transition metals: investigations using molecular dynamics and perturbation- and integral-equation techniques

Abstract

The authors present investigations of the structure of liquid 3d and 4d transition metals using molecular dynamics simulations, thermodynamic perturbation theories, and integral-equation techniques. The effective pair interactions are calculated within a hybridized nearly-free-electron-tight-binding theory. The parameters determining the d electron contribution to the potential are deduced from the known electronic properties of the crystalline metals, the core radius of the pseudopotential specifying the s-electron contribution is determined by a molecular-dynamics fit of the liquid structure. The resulting pair interactions are used to test the applicability of liquid state perturbation techniques and integral equations to liquid transition metals.