Ab Initio Calculations of Ordered Intermetallic Phase Equilibria

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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References

  1. 1.

    D. Pettifor, New Scientist 110, No. 1510, 48-52 (1986).

    Google Scholar 

  2. 2.

    F. Ducastelle and F. Gautier, J. Phys. F: Met. Phys. 6., 2039 (1976).

  3. 3.

    R. Kikuchi, Phys. Rev. 81, 988 (1951)

    Article  Google Scholar 

  4. 4.

    C.M. van Baal, Physica (Utrecht) 64, 571 (1973).

    Article  Google Scholar 

  5. 5.

    D. de Fontaine and R. Kikuchi, in Applications of Phase Diagrams in Metallurgy and Ceramics, edited by G.C. Carter, NBS Special Publication: 496, Gaithersburg, Md, (1978), p. 999.

  6. 6.

    A. Finel, These de Doctorat d’Etat, University of Paris VI (1987).

  7. 7.

    J.M. Sanchez, F. Ducastelle and D. Gratias, Physica (Utrecht) 128A. 334 (1984).

    Google Scholar 

  8. 8.

    B. Györffy and G.M. Stocks. Phys. Rev. Lett. 50, 374 (1983).

  9. 9.

    P. Turchi, These Doctorat d’Etat, University of Paris VI, 1984.

  10. 10.

    A. Gonis and J.W. Garland, Phys. Rev. B 16, 2424 (1977).

    CAS  Article  Google Scholar 

  11. 11.

    A.Berera, H. Dreyssé, L.T. Wille, and D. de Fontaine, J. Phys. F: Met. Phys. 18., L49 (1988).

  12. 12.

    H. Dreyssé, A. Berera, L.T. Wille and D. de Fontaine, Phys. Rev. B (in press).

  13. 13.

    D. de Fontaine, Solid State Physics, edited by H. Ehrenreich, F. Seitz and D. Turnbull, Vol. 34, pp. 73-294, Acad. Press, N.Y. (1979).

    Article  Google Scholar 

  14. 14.

    J.M. Sanchez, Physica (Utrecht) 111A, 200 (1982).

    CAS  Google Scholar 

  15. 15.

    T. Mohri, J.M. Sanchez, and D. de Fontaine, Acta Mettall. 33, 1463 (1985).

    CAS  Article  Google Scholar 

  16. 16.

    B. Velicky, S. Kirkpatrick, and H. Ehrenreich, Phys. Rev. 175, 747 (1968).

    Article  Google Scholar 

  17. 17.

    J.S. Faulkner, Prog. Mater. Sci. 22, 1 (1982).

    Article  Google Scholar 

  18. 18.

    P. Turchi, M. Sluiter, and D. de Fontaine, Phys. Rev. B 26, 3161 (1987).

    Article  Google Scholar 

  19. 19.

    C. Sigli and J.M. Sanchez, Acta Metall. 34, 1021 (1986); ibid. 36, 367 (1988).

    CAS  Google Scholar 

  20. 20.

    M. Sluiter, P. Turchi, Z. Fu, and D. dc Fontaine, Phys. Rev. Lett. 60, 716 (1988).

    CAS  Article  Google Scholar 

  21. 21.

    J.W.D. Connolly and A.R. Williams, Phys. Rev. B 27, 5169 (1983).

    CAS  Article  Google Scholar 

  22. 22.

    A. Zunger, S.-H. Wei, A.A. Mbaye, and L.G. Ferreira, Acta Metall. 36, 2239 (1988).

    CAS  Article  Google Scholar 

  23. 23.

    L.G. Ferriera, A.A. Mbaye, and A. Zunger, Phys. Rev. B 35, 6475 (1987); A.A. Mbaye, L.G. Ferreira, and A. Zunger, Phys. Rev. Lett. 58, 49 (1987).

    Article  Google Scholar 

  24. 24.

    K. Terakura, T. Oguchi, T. Mohri, and K. Watanabe, Phys. Rev. B 35., 2169 (1987).

  25. 25.

    T. Mohri, K. Terakura, T. Oguchi, and K. Watanabe, Acta Metall. 36, 547 (1988).

    CAS  Article  Google Scholar 

  26. 26.

    H.G. Smith, Phys. Rev. Lett. 58, 1228 (1987).

    CAS  Article  Google Scholar 

  27. 27.

    A.J. McAlister, Bull. Alloy. Phase Diag. 3, 177 (1982).

    Article  Google Scholar 

  28. 28.

    B. Noble, and G.E. Thompson, Metal Sci. J., 5, 114 (1971); D.B. Williams, and J.W. Edington, Metal Sci. J., 9, 529 (1975); S. Ceresara, S. Cocco, G. Fagherazzi, and L. Schiffini, Phil. Mag., 35, 97 (1977); S. Cocco, G. Fagherazzi, and L. Schiffini, J. Appl. Cryst., 10, 325 (1977); F. Livet, and D. Bloch, Scripta Met., 10, 1147 (1985); M. Kraitchman, Thesis University of California Berkeley (1989).

    CAS  Article  Google Scholar 

  29. 29.

    M. Sluiter, D. de Fontaine, X.Q. Guo, R. Podloucky and A.J. Freeman. (Submitted for publication in Phys. Rev. B).

  30. 30.

    L. Kaufman and H. Bernstein, in Computer Calculation of Phase Diagrams, Acad. Press, NY (1970).

  31. 31.

    A.P.Miodownik, in Computer Modeling of Phase Diagrams, edited by L.H. Bennett, AIME, Warrendale PA, (1986), p. 253.

  32. 32.

    M.L. Saboungi and C.C. Hsu, Calphad 1 237 (1977).

    CAS  Article  Google Scholar 

  33. 33.

    B. Noble, S.J. Harris, and K. Dinsdale, J. Mat. Sci. 17, 461 (1982); W. Mueller, E. Bubeck, and V. Gerold, Proc. 3rd Int. Conf. Aluminum-Lithium Alloys, edited by C. Baker, P.J. Gregson, S.J. Harris and C.J. Peel, TMS-AIME, London (1986), pp. 435; E. Agyekum, W. Kuch, E.A. Starke Jr., S.C. Jha, and T.H. Sanders Jr., ibid, pp.448.

  34. 34.

    C. Sigli and J.M. Sanchez, Acta Metall. 34, 1021 (1986); C. Sigli, Ph.D. Thesis, Columbia University, New York (1987).

    CAS  Article  Google Scholar 

  35. 35.

    A.G. Khachaturyan, T.F. Lindsay and J.W. Morris, Jr., Met. Trans. 19A. 249 (1988).

    CAS  Article  Google Scholar 

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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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