Phase behavior of elemental aluminum using monte carlo simulations.
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.
Bhatt
Divesh
D
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, USA.
Schultz
Nathan E
NE
Jasper
Ahren W
AW
Siepmann
J Ilja
JI
Truhlar
Donald G
DG