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

Research Article
Copyright © Materials Research Society 1992

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