Hostname: page-component-745bb68f8f-mzp66 Total loading time: 0 Render date: 2025-01-28T23:38:13.221Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging

Published online by Cambridge University Press:  26 February 2011

C. Wolverton ,
D. De Fontaine ,
H. Dreysse  and
G. Ceder
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.
H. Dreysse
Affiliation:
Laboratoire de Physique du Solide, Universite de Nancy, Laboratoire de Physique du Solide Vandoeuvre-les-Nancy, France.
G. Ceder
Affiliation:
Department of Materials Science, Mass. Institute of Technology, Cambridge, MA.
Get access

Abstract

The method of direct configurational averaging (DCA) has been proposed to study the electronic structure of disordered alloys. Local density of states and band structure energies are obtained by averaging over a small number of configrations within a tight-binding Hamiltonian. Effective cluster interactions, the driving quantities for ordering in solids, are computed for various alloys using a tight-binding form of the linearized muffin-tin orbital method (TB-LMTO). The DCA calculations are used to determine various energetic and thermodynamic quantities for binary and ternary alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 307
Copyright
Copyright © Materials Research Society 1992

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

1. Sanchez, J. M., Ducastelle, F., and Gratias, D., Physica A 128, 334 (1984)Google Scholar
2. Dreyssé, H., Berera, A., Wille, L. T., and Fontaine, D. de, Phys. Rev. B39, 2442 (1989)Google Scholar
3. Haydock, R., Solid State Phys. 35, 215 (1980)CrossRefGoogle Scholar
4. Burke, N. R., Surf. Sci. 58, 349 (1976)Google Scholar
5. Andersen, O. K., Jepsen, O., and Sob, M., Electronic Band Structure and Its Applications, edited by Yussouf, M. (Springer, Berlin, 1987).Google Scholar
6. Turchi, P., Stocks, G., Butler, W., Nicholson, D., and Gonis, A., Phys. Rev. B37, 5982 (1988)CrossRefGoogle Scholar
7. Lu, Z. W., Wei, S.-H., Zunger, A., and Ferreira, L. G., Solid State Commun. 78, 583 (1991)Google Scholar
8. Wolverton, C., Ceder, G., Fontaine, D. de, and Dreysse, H., Phys. Rev. B45 (in press).Google Scholar
9. Elliot, R.P., Constitution of Binary Alloys, First Supplement, McGraw-Hill, New York (1965).Google Scholar