Hostname: page-component-54dcc4c588-smtgx Total loading time: 0 Render date: 2025-10-14T04:44:55.721Z Has data issue: false hasContentIssue false
  • English
  • Français

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 60207 University of Vienna, Inst. for Physical Chemistry, A-1090 Vienna, Austria
A. J. Freeman
Affiliation:
Northwestem University, Dept. of Physics, Evanston, II 60207
Get access

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.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 133: Symposium H – High-Temperature Ordered Intermetallic Alloys III , 1988 , 3
Copyright
Copyright © Materials Research Society 1989

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. Pettifor, D., New Scientist 110, No. 1510, 48–52 (1986).Google Scholar
2. Ducastelle, F. and Gautier, F., J. Phys. F: Met. Phys. 6, 2039 (1976).Google Scholar
3. Kikuchi, R., Phys. Rev. 81, 988 (1951)CrossRefGoogle Scholar
4. Baal, C.M. van, Physica (Utrecht) 64, 571 (1973).Google Scholar
5. Fontaine, D. de and Kikuchi, R., in Applications of Phase Diagrams in Metallurgy and Ceramics, edited by Carter, G.C., NBS Special Publication: 496, Gaithersburg, Md, (1978), p. 999.Google Scholar
6. Finel, A., These de Doctorat d'Etat, University of Paris VI (1987).Google Scholar
7. Sanchez, J.M., Ducastelle, F. and Gratias, D., Physica (Utrecht) 128A, 334 (1984).Google Scholar
8. Györffy, B. and Stocks, G.M.. Phys. Rev. Lett. 50, 374 (1983).CrossRefGoogle Scholar
9. Turchi, P., These Doctorat d'Etat, University of Paris VI, 1984.Google Scholar
10. Gonis, A. and Garland, J.W., Phys. Rev. B 16, 2424 (1977).Google Scholar
11. Berera, A., Dreyssé, H., Wille, L.T., and de Fontaine, D., J. Phys. F: Met. Phys. 18, L49 (1988).Google Scholar
12. Dreyssé, H., Berera, A., Wille, L.T. and Fontaine, D. de, Phys. Rev. B (in press).Google Scholar
13. Fontaine, D. de, Solid State Physics, edited by Ehrenreich, H., Seitz, F. and Turnbull, D., Vol. 34, pp. 73–294, Acad. Press, N.Y. (1979).Google Scholar
14. Sanchez, J.M., Physica (Utrecht) 111A, 200 (1982).Google Scholar
15. Mohri, T., Sanchez, J.M., and de Fontaine, D., Acta Mettall. 33, 1463 (1985).Google Scholar
16. Velicky, B., Kirkpatrick, S., and Ehrenreich, H., Phys. Rev. 175, 747 (1968).Google Scholar
17. Faulkner, J.S., Prog. Mater. Sci. 27, 1 (1982).Google Scholar
18. Turchi, P., Sluiter, M., and de Fontaine, D., Phys. Rev. B 36, 3161 (1987).Google Scholar
19. Sigli, C. and Sanchez, J.M., Acta Metall. 34, 1021 (1986); C. Sigli and J.M. Sanchez, Acta Metall, 36, 367 (1988).Google Scholar
20. Sluiter, M., Turchi, P., Fu, Z., and de Fontaine, D., Phys. Rev. Lett. 60, 716 (1988).Google Scholar
21. Connolly, J.W.D. and Williams, A.R., Phys. Rev. B 27, 5169 (1983).Google Scholar
22. Zunger, A., Wei, S.-H., Mbaye, A.A., and Ferreira, L.G., Acta Metall. 36, 2239 (1988).CrossRefGoogle Scholar
23. Ferriera, L.G., Mbaye, A.A., and Zunger, A., Phys. Rev. B 35, 6475 (1987); A.A. Mbaye, L.G. Ferreira, and A. Zunger, Phys. Rev. Lett. 52, 49 (1987).Google Scholar
24. Terakura, K., Oguchi, T., Mohri, T., and Watanabe, K., Phys. Rev. B 35, 2169 (1987).Google Scholar
25. Mohri, T., Terakura, K., Oguchi, T., and Watanabe, K., Acta Metall. 36, 547 (1988).CrossRefGoogle Scholar
26. Smith, H.G., Phys. Rev. Lett. 58, 1228 (1987).CrossRefGoogle Scholar
27. McAlister, A.J., Bull. Alloy. Phase Diag. 3, 177 (1982).Google Scholar
28. Noble, B., and Thompson, G.E., 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).Google Scholar
29. Sluiter, M., de Fontaine, D., Guo, X.Q., Podloucky, R. and Freeman, A.J.. (Submitted for publication in Phys. Rev. B).Google Scholar
30. Kaufman, L. and Bernstein, H., in Computer Calculation of Phase Diagrams, Acad. Press, NY (1970).Google Scholar
31. Miodownik, A.P., in Computer Modeling of Phase Diagrams, edited by Bennett, L.H., AIME, Warrendale PA, (1986), p. 253.Google Scholar
32. Saboungi, M.L. and Hsu, C.C., Calphad 1, 237 (1977).Google Scholar
33. Noble, B., Harris, S.J., and Dinsdale, K., 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., 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.448.CrossRefGoogle Scholar
34. Sigli, C. and Sanchez, J.M., Acta Metall. 34, 1021 (1986); C. Sigh, Ph.D. Thesis, Columbia University, New York (1987).Google Scholar
35. Khachaturyan, A.G., Lindsay, T.F. and Morris, J.W. Jr., Met. Trans. 19A, 249 (1988).Google Scholar