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    Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations

    Access Status
    Fulltext not available
    Authors
    Vekilov, Y.
    Krasilnikov, O.
    Lugovskoy, Andrey
    Lozovik, Y.
    Date
    2016
    Type
    Journal Article
    
    Metadata
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    Citation
    Vekilov, Y. and Krasilnikov, O. and Lugovskoy, A. and Lozovik, Y. 2016. Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations. Physical Review B - Condensed Matter and Materials Physics. 94 (10).
    Source Title
    Physical Review B - Condensed Matter and Materials Physics
    DOI
    10.1103/PhysRevB.94.104114
    ISSN
    1098-0121
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/40462
    Collection
    • Curtin Research Publications
    Abstract

    © 2016 American Physical Society.The general method for the calculation of nth (n=2) order elastic constants of the loaded crystal is given in the framework of the nonlinear elasticity theory. For the crystals of cubic symmetry under hydrostatic compression, the two schemes of calculation of the elastic constants of second, third, and fourth order from energy-finite strain relations and stress-finite strain relations are implemented. Both techniques are applied for the calculation of elastic constants of orders from second to fourth to the bcc phase of tungsten at a 0-600 GPa pressure range. The energy and stress at the various pressures and deformations are obtained ab initio in the framework of projector augmented wave+generalized gradient approximation (PAW+GGA) method, as implemented in Vienna Ab initio Simulation Package (VASP) code. Using the obtained results, we found the pressure dependence of Grüneisen parameters for long-wave acoustic modes in this interval. The Lamé constants of second and third order were estimated for polycrystalline tungsten. The proposed method is applicable for crystals with arbitrary symmetry.

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