Revised for J. Phys. Chem. B on August 11, 2006 Phase Behavior of Elemental Aluminum using Monte Carlo Simulations

Monte Carlo simulations are presented for two models of aluminum, an embeddedatom model and an explicit many-body model. Vapor/liquid coexistence curves are determined using Gibbs ensemble Monte Carlo simulations. The normal boiling points predicted by both models are somewhat higher (by about 10%) than the experimental value. Isothermal constant-stress simulations are used to simulate solid Al from 300 K to the triple point. The solid structures are at least metastable in the FCC configuration, and the specific heat is determined to be lower than the experimental value. The melting point predicted for the embedded-atom model determined via thermodynamic integration along a pseudo-supercritical path is approximately 20% higher than the experimental value. ∗to whom correspondence should be addressed. e-mail: [email protected], [email protected]