Phase behavior of elemental aluminum using Monte Carlo simulations

Divesh Bhatt, Nathan E. Schultz, Ahren W. Jasper, J. Ilja Siepmann, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


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 embeddedatom model determined via thermodynamic integration along a pseudo-supercritical path is approximately 20% higher than the experimental value.

Original languageEnglish (US)
Pages (from-to)26135-26142
Number of pages8
JournalJournal of Physical Chemistry B
Issue number51
StatePublished - Dec 28 2006


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