Investigation of structure, thermodynamic and surface properties of liquid metals using square well potential

Abstract

In the present paper surface tension, Debye temperature, coordination numbers along with microscopic correlations of ten liquid metals are determined using square-well model of correlation functions. Wertheim’s solution of the fundamental statistical mechanical equation given by Percus and Yevick for hard spheres is invoked with a square well attractive part as a perturbation tail to get exact solution of the direct correlation function, C(k) in momentum space and the analytical expressions are obtained for structure factor, S(k). These expressions are then used to predict static structure factors for ten liquid metals, leading to fair agreement with experimental data. Radial distribution function g(r) is obtained by Fourier analysis of computed S(k), from which the coordination numbers and the nearest neighbor distances of liquid metals are evaluated. Computed coordination numbers and surface properties of liquid metals using such a simple technique are in good agreement with experimental results.