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A First-Principles Study of the Phase Stability of FCC-Based Ti-Al Alloys

Published online by Cambridge University Press:  26 February 2011

Mark Asta ,
Didier De Fontaine ,
Mark Van Schilfgaarde ,
Marcel Sluiter  and
Michael Methfessel
Mark Asta
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, CA 94720
Didier De Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, CA 94720, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley CA 94720
Mark Van Schilfgaarde
Affiliation:
SaI International, Menla Park, CA 94025
Marcel Sluiter
Affiliation:
Lawrence Livermore National Laboratory, Condensed Matter Division (L268), P.O. Box 808, Livermore, CA 94550
Michael Methfessel
Affiliation:
Fritz-Haber-Institute, Faradayweg 4-6, 1000, Berlin-22, Germany
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Abstract

In this paper we present results of a first-principles phase stability study of fcc-based Ti-Al alloys. In particular, the full-potential linear muffin tin orbital method has been used to determine heats of formation and other zero-temperature properties of 9 fcc ordered superstructures as well as fcc and hcp Ti, and fcc Al. From these results a set of effective cluster interactions are determined which are used in a cluster variation method calculation of the thermodynamic properties and the composition-temperature phase diagram of fcc-based alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 313
Copyright
Copyright © Materials Research Society 1992

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