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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.
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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

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