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First-principles study of phase stability of Ti–Al intermetallic compounds

Published online by Cambridge University Press:  03 March 2011

Mark Asta ,
Didier de Fontaine  and
Mark van Schilfgaarde
Mark Asta
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, California 94720 and Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Didier de Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, California 94720 and Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Mark van Schilfgaarde
Affiliation:
SRI International, Menlo Park, California 94025
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Abstract

Thermodynamic and structural properties of fcc- and hcp-based Ti–Al alloys are calculated from first-principles and are used to perform an ab initio study of phase stability for the intermetallic compounds in this system. The full potential linear muffin tin orbital method is used to determine heats of formation and other zero-temperature properties of 9 fcc- and 7 hcp-based intermetallic compounds, as well as of elemental fcc and hcp Ti and Al. From the results of these calculations, sets of effective cluster interactions are derived and are used in a cluster variation method calculation of the solid-state portion of the composition-temperature phase diagram for fcc- and hcp-based alloy phases. The results of our calculations are compared with those of experimental studies of stable and metastable phases in the Ti–Al system.

Type
Articles
Information
Journal of Materials Research , Volume 8 , Issue 10 , October 1993 , pp. 2554 - 2568
Copyright
Copyright © Materials Research Society 1993

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