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Article
Phase Diagrams of Binary Alloys Calculated from a Density Functional Theory
Physical Review B
  • Vadim B. Warshavsky, Iowa State University
  • Xueyu Song, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2009
DOI
10.1103/PhysRevB.79.014101
Abstract

Phase behaviors of binary alloys with an embedded atom model potential are investigated using the thermodynamic perturbation theory. The free energies of the liquid and solid phases are computed using the fundamental measure density functional theory and accurate approximations to the hard-sphere mixture correlation functions. The method is applied to calculate the Au-Cu alloy phase diagram. To improve the accuracy of the computed phase diagram, we developed a systematic approach to optimize the model potential of Au-Cu by adjusting the melting temperature of the pure Au to its experimental one. With such an optimized potential the computed Au-Cu alloy phase diagram is in good agreement with the experimental one for the whole composition range.

Comments

This article is from Physical Review B 79 (2009): 015101, doi:10.1103/PhysRevB.79.014101. Posted with permission.

Copyright Owner
American Physical Society
Language
en
File Format
application/pdf
Citation Information
Vadim B. Warshavsky and Xueyu Song. "Phase Diagrams of Binary Alloys Calculated from a Density Functional Theory" Physical Review B Vol. 79 Iss. 1 (2009) p. 1 - 7
Available at: http://works.bepress.com/xueyu-song/33/