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Ab Initio Calculations of Ordered Intermetallic Phase Equilibria

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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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Authors and Affiliations

  1. Dept. of Materials Science, University of California, 94720, Berkeley, CA, USA

    M. Sluiter & D. De Fontaine

  2. Dept. of Physics, Northwestem University, 60207, Evanston, II, USA

    X. Q. Guo, R. Podloucky & A. J. Freeman

  3. Inst. for Physical Chemistry, University of Vienna, A-1090, Vienna, Austria

    R. Podloucky

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  1. M. Sluiter
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  2. D. De Fontaine
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  3. X. Q. Guo
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  4. R. Podloucky
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  5. A. J. Freeman
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Sluiter, M., Fontaine, D.D., Guo, X.Q. et al. Ab Initio Calculations of Ordered Intermetallic Phase Equilibria. MRS Online Proceedings Library 133, 3 (1988). https://doi.org/10.1557/PROC-133-3

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