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Elastic properties and electronic structures of MgCe intermetallic compounds from first‐principles calculations
Author(s) -
Yang Fang,
Wang JiWei,
Ke JiangLing,
Pan ZhengGui,
Tang BiYu
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046570
Subject(s) - bulk modulus , intermetallic , shear modulus , materials science , thermodynamics , brittleness , ductility (earth science) , elastic modulus , lattice constant , density functional theory , electronic structure , composite material , computational chemistry , chemistry , physics , creep , alloy , diffraction , optics
First‐principles calculations have been carried out to investigate the elastic properties and electronic structures of the main binary MgCe phases MgCe, Mg 2 Ce, and Mg 3 Ce. The optimized equilibrium lattice constants are in agreement with the available experimental values, and the structural stability of MgCe, Mg 2 Ce, and Mg 3 Ce is studied from the calculated heat of formation and cohesive energy. The elastic constants C ij of these phases are calculated; then the bulk modulus, shear modulus, Young's modulus, Cauchy pressure, and the ratio of bulk to shear modulus B / G are further investigated. The obtained results indicate that Mg 2 Ce has the best ductility and plasticity, while Mg 3 Ce is the hardest and the most brittle among the three MgCe phases. The density of states (DOSs) and charge density distribution of the MgCe phases are also calculated to reveal the underlying mechanism for the structural stability and elastic properties of these MgCe phases.