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A First-Principles Study of the Phase Stability of FCC-Based Ti-Al Alloys

Published online by Cambridge University Press:  26 February 2011

Mark Asta ,
Didier De Fontaine ,
Mark Van Schilfgaarde ,
Marcel Sluiter  and
Michael Methfessel
Mark Asta
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, CA 94720
Didier De Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, CA 94720, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley CA 94720
Mark Van Schilfgaarde
Affiliation:
SaI International, Menla Park, CA 94025
Marcel Sluiter
Affiliation:
Lawrence Livermore National Laboratory, Condensed Matter Division (L268), P.O. Box 808, Livermore, CA 94550
Michael Methfessel
Affiliation:
Fritz-Haber-Institute, Faradayweg 4-6, 1000, Berlin-22, Germany
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Abstract

In this paper we present results of a first-principles phase stability study of fcc-based Ti-Al alloys. In particular, the full-potential linear muffin tin orbital method has been used to determine heats of formation and other zero-temperature properties of 9 fcc ordered superstructures as well as fcc and hcp Ti, and fcc Al. From these results a set of effective cluster interactions are determined which are used in a cluster variation method calculation of the thermodynamic properties and the composition-temperature phase diagram of fcc-based alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 313
Copyright
Copyright © Materials Research Society 1992

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References

1. Hohenberg, P. and Kohn, W., Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).Google Scholar
2. Kikuchi, R., Phys., Rev. 81, 988 (1951).Google Scholar
3. Cahn, R. W., MRS Bulletin 16, 18 (1991); R. L. Fleischer, D. M. Dimiduk and H. A. Lipsitt, Ann. Rev. Mater. Sci. 19, 231 (1989); M. Yamaguchi and Y. Umakoshi, Prog. Mat. Sci. 34, 1 (1990).Google Scholar
4. Asta, M., Fontaine, D. de, Schilfgaarde, M. van, Sluiter, M. and Methfessel, M., submitted to Phys. Rev. B.Google Scholar
5. Murray, J. L., in Phase Diagrams of Binary Titanium Alloys, edited by Murray, J. L. (ASM International, Metals Park, Ohio, 1987), pp. 12–24.Google Scholar
6. Loiseau, A., Tendeloo, G. Van, Portier, R. and Ducastelle, F., J. Physique 46, 595 (1985).Google Scholar
7. McCullough, C., Valencia, J. J., Levi, C. G. and Mehrabian, R., Acta Metall. 37, 1321 (1989).CrossRefGoogle Scholar
8. Nicholson, D. M., Stocks, G. M., Temmerman, W. M., Sterne, P. and Pettifor, D. G., in High Temperature Ordered Intermetallic Alloys III, edited by Liu, C. T., Taub, A. I., Stoloff, N. S. and Koch, C. C. (Mater. Res. Soc. Proc. 133, Pittsburgh, PA 1989) pp. 17–22.Google Scholar
9. Sanchez, J. M., Ducastelle, F. and Gratias, D., Physica 123A, 334 (1984).CrossRefGoogle Scholar
10. Connolly, J. W. D. and Williams, A. R., in The Electronic Structure of Complex Systems, edited by Phariseau, P. and Temmerman, W. M., p. 581 (1984); Phys. Rev. B 22, 5169 (1983).Google Scholar
11. Sanchez, J. M. and Fontaine, D. de, Phys. Rev. B 12, 2926 (1978).Google Scholar
12. Andersen, O.K., Jepsen, O. and Gltzel, D., in Highlights of Condensed Matter Theory, edited by Bassani, F. et al. (North Holland, Amsterdam 1985).Google Scholar
13. Methfessel, M., Phys. Rev. B 31, 1537 (1988).Google Scholar
14. Sanchez, J. M. and Fontaine, D. de, in Structure and Bonding in Crystals, Vol. II (Academic Press, Inc., 1981), pp. 117–132.Google Scholar
15. Schilfgaarde, M. van, Paxton, A. T., Pasturel, A. and Methfessel, M., in Alloy Phase Stability and Design, edited by Stocks, G. M., Pope, D. P., and Giamei, A. F. (Mater. Res. Soc. Proc. 186, Pittsburgh, PA 1991) pp. 107–112.Google Scholar
16. Hong, T., Watson-Yang, T. J., Guo, X.-Q., Freeman, A. J., Oguchi, T. and Xu, Jian-hua, Phys. Rev. B 43, 1940 (1991).CrossRefGoogle Scholar
17. Kubaschewski, O. and Dench, W. A., Acta Metall. 3, 339 (1955); O. Kubaschewski and G. Heymer, Trans. Faraday Soc. 56, 473 (1960).Google Scholar
18. Villars, P. and Calvert, L. D., Pearson's Handbook of Crystallographic Data for Intermetallic Phases (American Society for Metals, Metals Park, OH, 1985).Google Scholar
19. Wolverton, C., Ceder, G., Fontaine, D. de and Dreyessé, H., Phys. Rev. B 45, in press.Google Scholar
20. Ferreira, L. G., Wei, S.-H. and Zunger, Alex, Journal of Supercomputer Applications 5, 34 (1991).Google Scholar