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


In this paper we present results of a first-principles study of phase stability and structural and thermodynamic properties of fee- 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 fee and 7 hcp ordered superstructures as well as fee and hcp 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 fee- and hcp-based alloys.

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The research at the University of California was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76F00098 and by the Institute for Scientific Computing Research at the Lawrence Livermore National Laboratory, Livermore, CA. We would also like to thank Dr. Marcel Sluiter for numerous helpful comments and suggestions.

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Asta, M., van Schilfgaarde, M. & de Fontaine, D. A First-Principles Study of the Phase Stability of FCC-and HCP-Based Ti-Al Alloys. MRS Online Proceedings Library 288, 153–158 (1992). https://doi.org/10.1557/PROC-288-153

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