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

W. Feng, C.Q. Xu, S. Cui (), H. Hu, G.Q. Zhang and Z.T. Lv

The European Physical Journal B: Condensed Matter and Complex Systems, 2012, vol. 85, issue 11, 1-5

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

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1140/epjb/e2012-30532-1

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