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    Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

    225335_225335.pdf (1.008Mb)
    Access Status
    Open access
    Authors
    Chun-Ying, P.
    Da-Wei, Z.
    Dai-Xiao, B.
    Cheng, L.
    Xi-Lian, J.
    Tai-Chao, S.
    Zhang, Feiwu
    Date
    2014
    Type
    Journal Article
    
    Metadata
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    Citation
    Chun-Ying, P. and Da-Wei, Z. and Dai-Xiao, B. and Cheng, L. and Xi-Lian, J. and Tai-Chao, S. and Zhang, F. 2014. Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness. Chinese Physics B. 23 (2): pp. 026201-1 - 026201-7.
    Source Title
    Chinese Physics B
    DOI
    10.1088/1674-1056/23/2/026201
    ISSN
    1674-1056
    School
    Nanochemistry Research Institute
    Remarks

    This is an author-created, un-copy edited version of an article accepted for publication in Chinese Physics B. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://doi.org/10.1088/1674-1056/23/2/026201.

    URI
    http://hdl.handle.net/20.500.11937/30923
    Collection
    • Curtin Research Publications
    Abstract

    By the particle-swarm optimization method, it is predicted that tetragonal P42mc, I41md, and orthorhombic Amm2 phases of vanadium nitride (VN) are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaCl, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystallographicVN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropiesof VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover, the effect of metallic bonding on the hardness of VN is also investigated, which shows that VNs in P42mc, I41md, and Amm2 phases are potential superhard phases. Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper.

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