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

• DOI: 10.1016/j.fluid.2009.09.009
• Publication Date: 2009-09-12T08:28:19Z
• Authors: T. Aleksandrov; C. Desgranges; J. Delhommelle
• Keywords: Isothermal process; Bar (unit); Isobaric process; Critical point (mathematics)

Abstract 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 ρ 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 ).