First-principles investigation of structural and electronic properties of MgCu 2 Laves phase under pressure

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Yong Liu
  • Wen-Cheng Hu
  • De-Jiang Li
  • Xiao-Qin Zeng
  • Chun-Shui Xu
  • And 1 others
  • Xiang-Jie Yang

Detail(s)

Original languageEnglish
Pages (from-to)257-263
Journal / PublicationIntermetallics
Volume31
Publication statusPublished - Dec 2012
Externally publishedYes

Abstract

The effects of pressure on the structural, electronic properties and ionic configuration of MgCu 2 Laves phase were investigated by means of the first-principles method based on the density functional theory with generalized gradient approximation. The results for the equilibrium lattice constants are in good agreement with the previous experimental and other theoretical results. The elastic properties including the isotropic bulk modulus B, shear modulus G, Young modulus E and Poisson's ratio ν of the cubic C15-type structure MgCu 2 were determined by using the Voigt-Reuss-Hill averaging scheme. The results show that the MgCu 2 Laves phase is ductile according to the analysis of G/B and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants increase with increasing pressure. Finally, the pressure-dependent behavior of density of states and ionic configuration are successfully calculated and discussed. © 2012 Elsevier Ltd. All rights reserved.

Research Area(s)

  • A. Laves phases, B. Elastic properties, E. Ab-initio calculations

Citation Format(s)

First-principles investigation of structural and electronic properties of MgCu 2 Laves phase under pressure. / Liu, Yong; Hu, Wen-Cheng; Li, De-Jiang; Zeng, Xiao-Qin; Xu, Chun-Shui; Yang, Xiang-Jie.

In: Intermetallics, Vol. 31, 12.2012, p. 257-263.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review