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A First-Principles Study of the Phase Stability of Fcc-and Hcp-Based Ti-Al Alloys

Published online by Cambridge University Press:  01 January 1992

Mark Asta ,
Mark van Schilfgaarde  and
Didier de Fontaine
Mark Asta
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:
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
Didier de Fontaine
Affiliation:
SRI International, Menlo Park, CA 94025
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Abstract

In this paper we present results of a first-principles study of phase stability and structural and thermodynamic properties of fcc- and hcp-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 and 7 hcp ordered superstructures as well as fcc and hep Ti and Al. From these results a set of effective cluster interactions are determined which are used in a cluster variation method calculation of the solid-state portion of the composition-temperature phase diagram for fcc- and hcp-based alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 288: Symposium L – High-Temperature Ordered Intermetallic Alloys V , 1992 , 153
Copyright
Copyright © Materials Research Society 1995

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References

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