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Ab Initio Calculations of Ordered Intermetallic Phase Equilibria

Published online by Cambridge University Press:  26 February 2011

M. Sluiter,
D. De Fontaine,
X. Q. Guo,
R. Podloucky and
A. J. Freeman
M. Sluiter
Affiliation:
University of California, Dept. of Materials Science, Berkeley, CA 94720
D. De Fontaine
Affiliation:
University of California, Dept. of Materials Science, Berkeley, CA 94720
X. Q. Guo
Affiliation:
Northwestem University, Dept. of Physics, Evanston, II 60207
R. Podloucky
Affiliation:
Northwestem University, Dept. of Physics, Evanston, II 60207University of Vienna, Inst. for Physical Chemistry, A-1090 Vienna, Austria
A. J. Freeman
Affiliation:
Northwestem University, Dept. of Physics, Evanston, II 60207
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Abstract

General procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variationm.method (CVM) in the tetrahedron approximation for the fcc and bcc lattices and ordered superstructures. Input was provided by first principles FLAPW calculations. The computed phase diagram for both stable and metastable structures agrees remarkably well with the experimental one.

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