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First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

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The thermodynamic and mechanical stability of intermetallic phases in the Al3Ti-Zn3Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic density-functional theory within the generalized gradient approximation. Both supercell calculations and sublattice-cluster-expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al3Ti stabilizes the cubic L12 structure relative to the tetragonal D022 and D023 structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L12 precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.

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Acknowledgments

This research was supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract Nos. DE-FG02-02ER45997 (GG) and DOE-FG02-01ER45910 (AvdW and MA). Supercomputing resources were provided by the National Partnership on Advanced Computational Infrastructure (NPACI) at the University of Michigan at Ann Arbor and at the University of Illinois at Urbana-Champaign.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Robert R. McCormick School of Engineering and Applied Science, Northwestern University, 2220 Campus Drive, Evanston, IL, 60208-3108, USA

    Gautam Ghosh

  2. Engineering and Applied Science Division, California Institute of Technology, Pasadena, CA, 91125, USA

    Axel van de Walle

  3. Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA, 95616, USA

    Mark Asta

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  1. Gautam Ghosh
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  2. Axel van de Walle
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  3. Mark Asta
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Correspondence to Mark Asta.

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Ghosh, G., van de Walle, A. & Asta, M. First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures. J Phs Eqil and Diff 28, 9–22 (2007). https://doi.org/10.1007/s11669-006-9007-4

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  • DOI: https://doi.org/10.1007/s11669-006-9007-4

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