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    Stability of the hcp Ruthenium at high pressures from first principles

    Access Status
    Fulltext not available
    Authors
    Lugovskoy, Andrey
    Belov, M.
    Krasilnikov, O.
    Vekilov, Y.
    Date
    2014
    Type
    Journal Article
    
    Metadata
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    Citation
    Lugovskoy, A. and Belov, M. and Krasilnikov, O. and Vekilov, Y. 2014. Stability of the hcp Ruthenium at high pressures from first principles. Journal of Applied Physics. 116 (10).
    Source Title
    Journal of Applied Physics
    DOI
    10.1063/1.4894167
    ISSN
    0021-8979
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/44008
    Collection
    • Curtin Research Publications
    Abstract

    The method of calculation of the elastic constants up to third order from the energy-strain relation under pressure for the hcp crystals is given and described in details. The method is applied to the hcp phase of Ruthenium. Elastic constants, lattice dynamics, and electronic structure are investigated in the pressure interval of 0-600 GPa by means of first principles calculations. The obtained parameters are in very good agreement with available experimental and theoretical data. No preconditions for phase transformation driven by mechanical or dynamical instabilities for hcp Ru were found in the investigated pressure range. The reason of stability at such high pressures is explained in the context of electronic structure peculiarities.

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