Thermodynamic properties of liquid copper modelled via an n-body potential

Abstract

Using molecular dynamics simulations the ability of a semi-empirical n-body potential to reproduce thermodynamical properties of liquid copper is tested. Density, pair distribution function, diffusion coefficient and surface tension are computed as functions of the temperature. Calculated values are analysed by resorting to well established empirical relationships in liquid metals and are in good agreement with experimental data. By scaling the temperature in terms of the melting point, excellent agreement is obtained between experiment and computed diffusivity values. However, surface tension is considerably underestimated, a result that is consistent with known shortcomings of n-body potentials of the kind used in present work.