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Recent Advances in Non Self-Consistent Total Energy Calculations in Alloys

Published online by Cambridge University Press:  28 February 2011

M. van Schilfgaarde ,
A.T. Paxton ,
A. Pasturel  and
M. Methfessel
M. van Schilfgaarde
Affiliation:
SRI International, Menlo Park, California 94025
A.T. Paxton
Affiliation:
SRI International, Menlo Park, California 94025
A. Pasturel
Affiliation:
Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, ENSEEG, BP75, 38402 Saint Martin d'Hères, Cédex, France
M. Methfessel
Affiliation:
Fritz-Haber-Institut, Faradayweg 4-6, 1000 Berlin-33, Federal Republic of Germany
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Abstract

In recent years, total energy calculations based on the local density approximation (LDA) have begun to find applications in materials science [1]. In the context of the present symposium, the most relevant application is to the calculation of total and relative energies of ordered alloy phases and their mixing enthalpies. The first-principles LDA approach is now taking over from tight-binding or simple empirical schemes in providing input to phase diagram calculations, for example, using Connolly-Williams inversion [2]. We wish to make two points in our contribution to the symposium.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 186: Symposium I – Alloy Phase Stability and Design , 1990 , 107
Copyright
Copyright © Materials Research Society 1991

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References

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