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Article
Accurate Method to Calculate Liquid and Solid Free Energies for Embedded Atom Potentials
Physical Review B
  • Xueyu Song, Iowa State University
  • James R. Morris, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
3-1-2003
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
Citation Information
Xueyu Song and James R. Morris. "Accurate Method to Calculate Liquid and Solid Free Energies for Embedded Atom Potentials" Physical Review B Vol. 67 Iss. 9 (2003) p. 1 - 4
Available at: http://works.bepress.com/xueyu-song/13/