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

  • Mark Asta (a1), Mark van Schilfgaarde (a1) and Didier de Fontaine (a2)


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.



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

  • Mark Asta (a1), Mark van Schilfgaarde (a1) and Didier de Fontaine (a2)


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