Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    First-principles investigation of elastic and thermodynamic properties of SiCN under pressure

    Access Status
    Fulltext not available
    Authors
    Jia, J.
    Zhou, D.
    Zhang, J.
    Zhang, Feiwu
    Lu, Z.
    Pu, C.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Jia, J. and Zhou, D. and Zhang, J. and Zhang, F. and Lu, Z. and Pu, C. 2014. First-principles investigation of elastic and thermodynamic properties of SiCN under pressure. Computational Materials Science. 95: pp. 228-234.
    Source Title
    Computational Materials Science
    DOI
    10.1016/j.commatsci.2014.07.044
    ISSN
    0927-0256
    School
    Nanochemistry Research Institute
    URI
    http://hdl.handle.net/20.500.11937/16527
    Collection
    • Curtin Research Publications
    Abstract

    The structural and thermodynamic properties of the hexagonal, tetragonal, and orthorhombic phases ofSiCN under high pressure are investigated by first-principles study based on the pseudo-potential planewave density functional theory method. The calculated equilibrium lattice constants, bulk modulus and elastic constants at zero pressure agree well with the previous theoretical values. The t-SiCN exhibits an indirect band gap with a value of 1.67 eV. It is found that with increasing pressure, the Debye temperature HD of the o-SiCN and h-SiCN increase, whereas the one of the t-SiCN decreases. Furthermore, the o-SiCN is found to be a brittle material up to 60 GPa, while for t-SiCN and h-SiCN, the change from the brittle to ductile state occurs at about 17.04 GPa and 40.55 GPa, respectively. The calculated anisotropy factors demonstrate that both the o-SiCN and h-SiCN have a weak anisotropy up to 60 GPa, while the t-SiCN exhibits a high degree of anisotropy in shear but only a small anisotropy in compressibility. The ideal tensile and shear strength at large strains of the three phases are examined to further understand the microscopic mechanism of the structural deformation. It is found that all the SiCN compounds have a low ideal strength within 40 GPa, revealing that they may not be intrinsically superhard

    Related items

    Showing items related by title, author, creator and subject.

    • The variation and visualisation of elastic anisotropy in rock-forming minerals
      Healy, D.; Timms, Nicholas Erik ; Alan Pearce, M. (2020)
      All minerals behave elastically; elasticity is a rheological property that controls their ability to support stress, strain, and pressure; controls the nature of acoustic wave propagation; and influences subsequent plastic ...
    • Effects of crystallographic anisotropy on fracture development and acoustic emission in quartz
      Timms, Nicholas Eric; Healy, David; Reyes-Montes, J.; Collins, D.; Prior, D.; Young, R. (2010)
      Transgranular microcracking is fundamental for the initiation and propagation of all fractures in rocks. The geometry of these microcracks is primarily controlled by the interaction of the imposed stress field with the ...
    • Experimental and theoretical rock physics research with application to reservoirs, seals and fluid processes
      Dodds, Kevin; Dewhurst, D.; Siggins, A.; Ciz, Radim; Urosevic, Milovan; Gurevich, Boris; Sherlock, Donald (2007)
      This paper describes a range of geophysical research activities at the Australian Resources Research Centre based around the development of an experimental capability to validate theoretical and numerical modelling ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.