Liquid-vapor phase diagram of metals using EAM potential

摘要

Pair-wise additive potentials are not adequate to describe the properties of metallic systems since many body effects are completely ignored in that approximation. In this regard, the embedded atom method is more appropriate because, in addition to the pair interaction, the total energy includes an embedding energy which is the energy required to add an impurity atom to the host electron fluid. Thus EAM takes into account the many body effects to some extent. We use the Cai and Ye’s EAM potential to predict the liquid vapor phase diagram and critical constants of Aluminum and Copper within a perturbation theory approach. In this method, free energy of a fluid molecule, trapped in a cage formed by its nearest neighbors, is expanded about a hard sphere reference system. The first order correction term is calculated in terms of the zero temperature isotherm of the solid obtained using the EAM potential. Higher order correction terms are added to account for the deviation of the behavior of the real fluid from the reference hard sphere fluid.