Vapor-liquid equilibria of copper using hybrid Monte Carlo Wang-Landau simulations

Because of the large temperatures and pressures involved, the experimental determination of the vapor-liquid equilibria and of the critical properties of metals is fraught with difficulties. We show in this work how we determine these properties for a metal using hybrid Monte Carlo Wang-Landau simulations in the isothermal-isobaric ensemble on the example of copper. We use a many-body potential, known as the quantum corrected Sutton-Chen embedded atom model, to model the interactions between Cu atoms. We obtain the following estimates for the critical temperature T-c = 5696 +/- 50 K, the critical density rho(c) = 1.80 +/- 0.03 g/cm(3), and the critical pressure P-c = 1141 +/- 100 bar. Our results lie within the range of values found in experiments for the critical temperature (between 5140 K and 7696 K), for the critical pressure (between 420 bar and 5829 bar) and for the critical density (1.9 g cm(-3)). (C) 2009 Elsevier B.V. All rights reserved.