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 embeddedatom model determined via thermodynamic integration along a pseudo-supercritical path is approximately 20% higher than the experimental value.
Original language | English (US) |
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Pages (from-to) | 26135-26142 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry B |
Volume | 110 |
Issue number | 51 |
DOIs | |
State | Published - Dec 28 2006 |