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Ground State Searches in Fcc Intermetallics

Published online by Cambridge University Press:  25 February 2011

C. Wolverton ,
G. Ceder ,
D. De Fontaine  and
H. Dreyssé
C. Wolverton
Affiliation:
Dept. of Physics, Univ. of California, Berkeley, CA 94720 and Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
G. Ceder
Affiliation:
Dept. of Materials Science, Masachusettes Institute of Technology, Cambridge, MA 02139
D. De Fontaine
Affiliation:
Dept. of Materials Science and Mineral Engineering, Univ. of California, Berkeley, CA 94720 and Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
H. Dreyssé
Affiliation:
Laboratoire de Physique du Solide, Université de Nancy, Vandoeuvre les Nancy, France
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Abstract

A cluster expansion is used to predict the fcc groutnd states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. TFile internetallic structures are not assumed, but derived rigorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearizedmuffin- tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 243
Copyright
Copyright © Materials Research Society 1992

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References

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