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First-Principles Theory of Alloy Phase Diagrams

Published online by Cambridge University Press:  28 February 2011

Alex Zunger ,
L. G. Ferreira  and
S.-H. Wei
Alex Zunger
Affiliation:
Solar Energy Research Institute, Colden, CO 80401
L. G. Ferreira
Affiliation:
Solar Energy Research Institute, Colden, CO 80401
S.-H. Wei
Affiliation:
Solar Energy Research Institute, Colden, CO 80401
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Abstract

Temperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 177
Copyright
Copyright © Materials Research Society 1989

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