1303.3739 (A. Sai Venkata Ramana)

Molecular Dynamic Simulation of Liquid-Vapor Coexistence of Metals
Modeled Using Modified Empirical Pair Potentials    [PDF]

A. Sai Venkata Ramana

We performed Gibbs Ensemble Molecular Dynamics simulations to determine the Liquid-vapor coexistence curves of metals modeled using a modified form of inter-particle pair potential. The parameters of the potential are obtained by fitting the cold curve (Energy/atom Vs volume curve at $0 K$) obtained from the potential to that obtained from ab-initio calculations. Simulations are done for Aluminum, Copper, Sodium and Potassium and the results are analyzed. We find that the present results improve significantly over those obtained from Morse potentials (J.K. Singh et. al., Fuid Phase Equilibria 248(2006)).

View original: http://arxiv.org/abs/1303.3739