title: Phase behavior of elemental aluminum using monte carlo simulations.
abstract: Monte Carlo simulations are presented for two models of aluminum: an embedded-atom 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 face-centered cubic configuration, and the specific heat is determined to be lower than the experimental value. The melting point for the embedded-atom model determined via thermodynamic integration along a pseudo-supercritical path is approximately 20% higher than the experimental value.
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, USA.
authors.forename: Divesh
authors.initials: D
authors.lastname: Bhatt
authors.forename: Nathan E
authors.initials: NE
authors.lastname: Schultz
authors.forename: Ahren W
authors.initials: AW
authors.lastname: Jasper
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar