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First-principles study of elastic and structural properties of Zr 3 Al 3 C 5

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  • W. Feng
  • C.Q. Xu
  • S. Cui
  • H. Hu
  • G.Q. Zhang
  • Z.T. Lv

Abstract

The elastic and structural properties of Zr 3 Al 3 C 5 have been investigated by means of first-principles pseudopotential total energy method. The lattice constants and internal parameters of atoms are in agreement with the available results. The pressure dependence with the elastic constants indicates Zr 3 Al 3 C 5 possesses mechanical stability in the pressure range 0–40 GPa. The calculated Cauchy pressure and ratio of bulk modulus to shear modulus reveal that Zr 3 Al 3 C 5 is intrinsically brittle in nature at zero pressure. Moreover, we derived the bulk and shear moduli, Young’s moduli and Poisson’s ratio from elastic constants for Zr 3 Al 3 C 5 . The variations of Debye temperature with pressure were estimated from the pressure dependence with average sound velocity. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Suggested Citation

  • W. Feng & C.Q. Xu & S. Cui & H. Hu & G.Q. Zhang & Z.T. Lv, 2012. "First-principles study of elastic and structural properties of Zr 3 Al 3 C 5," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 85(11), pages 1-5, November.
    • Handle: RePEc:spr:eurphb:v:85:y:2012:i:11:p:1-5:10.1140/epjb/e2012-30532-1
    DOI: 10.1140/epjb/e2012-30532-1
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    Solid State and Materials;

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