First-principles investigation of structural and electronic properties of MgCu 2 Laves phase under pressure
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
---|---|
Pages (from-to) | 257-263 |
Journal / Publication | Intermetallics |
Volume | 31 |
Publication status | Published - Dec 2012 |
Externally published | Yes |
Link(s)
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 et al.
In: Intermetallics, Vol. 31, 12.2012, p. 257-263.
In: Intermetallics, Vol. 31, 12.2012, p. 257-263.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review