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  • Title: Phase behavior of elemental aluminum using monte carlo simulations.
    Author: Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG.
    Journal: J Phys Chem B; 2006 Dec 28; 110(51):26135-42. PubMed ID: 17181268.
    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.
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