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    Prediction of novel alloy phases of Al with Sc or Ta

    228245_162340_bi_sr_15_09909.pdf (783.2Kb)
    Access Status
    Open access
    Authors
    Bilic, Ante
    Gale, Julian
    Gibson, Aaron
    Wilson, N.
    McGregor, K.
    Date
    2015
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Bilic, A. and Gale, J. and Gibson, M. and Wilson, N. and McGregor, K. 2015. Prediction of novel alloy phases of Al with Sc or Ta. Scientific Reports. 5: Article No. 9909.
    Source Title
    Scientific Reports
    DOI
    10.1038/srep09909
    ISSN
    2045-2322
    Remarks

    This open access article is distributed under the Creative Commons license http://creativecommons.org/licenses/by/4.0/

    URI
    http://hdl.handle.net/20.500.11937/24804
    Collection
    • Curtin Research Publications
    Abstract

    Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program, and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated. In addition to the known binary intermetallic phases, new potentially stable alloys, AlSc3 and AlTa7, have been identified in the Al-poor region of the phase diagram. The dynamic and thermal stability of their lattices has been confirmed from the calculated vibrational normal mode spectra in the harmonic approximation.

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