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Article
Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements
Journal of Chemical Physics
  • Yan Mu, Iowa State University
  • Xueyu Song, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2006
DOI
10.1063/1.2159474
Abstract

We developed a multistep thermodynamicperturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared with thermodynamic integration method, the multistep thermodynamicperturbation method is more efficient. For each stage of the cleaving process, only a few thermodynamic perturbation steps are needed, and there is no requirement on the reversibility of the path.

Comments

The following article appeared in Journal of Chemical Physics 124 (2006): 034712, and may be found at doi:10.1063/1.2159474.

Rights
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
File Format
application/pdf
Citation Information
Yan Mu and Xueyu Song. "Calculations of Crystal-Melt Interfacial Free Energies by Nonequilibrium Work Measurements" Journal of Chemical Physics Vol. 124 (2006) p. 1 - 5
Available at: http://works.bepress.com/xueyu-song/7/