Hostname: page-component-77c89778f8-swr86 Total loading time: 0 Render date: 2024-07-19T15:23:31.106Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Structure of Ordered and Disordered Ternary Intermetallics

Published online by Cambridge University Press:  01 January 1992

C. Wolverton  and
D. De Fontaine
C. Wolverton
Affiliation:
Department of Physics, University of California at Berkeley (UCB), and Lawrence Berkeley Laboratory (LBL), Berkeley, CA.
D. De Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, UCB, and LBL, Berkeley, CA.
Get access

Abstract

A cluster expansion for energetics is combined with a direct, real-space method of studying the electronic structure of ordered and disordered ternary intermetallics. The electronic structure calculations are based on an explicit averaging of local quantities over a small number of randomly chosen configurations. Quantities such as densities of states, one-electron energies, etc., are computed within the framework of the first-principles tight-binding linear muffin-tin orbital method (TB-LMTO). Effective pair interactions, which describe the ordering tendencies of the alloy, are computed for the full ternary alloy. With this technique, then, the effects on ordering trends of ternary additions to a binary alloy may be obtained. Results for Ag-Pd-Rh and Ni-Al-Cu are shown. The self-consistency of these calculations is checked against the fully self-consistent ordered LMTO calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 431
Copyright
Copyright © Materials Research Society 1993

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.)

References

REFERENCES

1. Sanchez, J. M., Ducastelle, F., and Gratias, D., Physica A 128, 334 (1984).Google Scholar
2. Ceder, G., Ph. D. thesis, University of Califonia at Berkeley, 1991 (unpublished).Google Scholar
3. Wolverton, C., Ceder, G., de Fontaine, D., and Dreyssé, H. Phys. Rev. B 45, 13105 (1992).Google Scholar
4. Wolverton, C., Asta, M., Dreyssé, H. and de Fontaine, D., Phys. Rev. B 44, 4914 (1991).Google Scholar
5. Dreyssé, H., Ceder, G., de Fontaine, D., and Wille, L. T., Vacuum 41, 446 (1990).Google Scholar
6. Dreyssé, H., Berera, A., Wille, L. T., and de Fontaine, D., Phys. Rev. B 39, 2442 (1989).Google Scholar
7. Haydock, R., Solid State Phys. 35, 215 (1980).Google Scholar
8. Burke, N. R., Surf. Sci. 58, 349 (1976).Google Scholar
9. Andersen, O. K., Jepsen, O., and Sob, M., Electronic Band Structure and Its Applications, edited by Yussouf, M. (Springer, Berlin, 1987).Google Scholar
10. Heine, V., Solid State Phys. 35, 1 (1980).Google Scholar
11. Wu, Y. P., Tso, N. C., Sanchez, J. M. and Tien, J. K., Acta Metall. 37, 2835 (1989).Google Scholar