Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

3-2003

Journal or Book Title

Physical Review B

Volume

67

Issue

9

First Page

1

Last Page

4

DOI

10.1103/PhysRevB.67.092203

Abstract

Using a perturbation theory with a hard-sphere reference system we have directly calculated free energies of fluid and solid phases of aluminum with an embedded atom model potential. Unlike other approaches such as thermodynamic integration, we do not require any simulations. Moreover, the free energies of the two different phases are calculated in a single approach, unlike approximations like the quasi-harmonic solid approach. The calculated free energies are with an average relative error 0.55% of the simulation values and the resulting melting temperature is within 5% of the simulation value.

Comments

This article is from Physical Review B 67 (2003): 092203, doi:10.1103/PhysRevB.67.092203. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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