First-principles calculations of structural,elastic and electronic properties of AB_(2)type intermetallics in Mg–Zn–Ca–Cu alloy  

作　　者：Pingli Mao Bo Yu Zheng Liu Feng Wang Yang Ju 

机构地区：[1]School of Materials Science and Engineering,Shenyang University of Technology,Shenyang 110870,PR China

出　　处：《Journal of Magnesium and Alloys》2013年第3期256-262,共7页镁合金学报（英文）

基　　金：This work is supported by National Key Technology Research and Development Program of Ministry of Science and Technology of China(2011BAE22B00);Program for Liaoning Innovative Research Team in University.

摘　　要：Electronic structure and elastic properties of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculated lattice parameters were in good agreement with the experimental and literature values.The calculated heats of formation and cohesive energies shown that MgCu_(2)has the strongest alloying ability and structural stability.The elastic constants of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were calculated,the bulk moduli,shear moduli,Young's moduli and Poisson's ratio were derived.The calculated results shown that MgCu_(2),Mg_(2)Ca and MgZn_(2)are all ductile phases.Among the three phases,MgCu_(2)has the strongest stiffness and the plasticity of MgZn_(2)phase is the best.The density of states(DOS),Mulliken electron occupation number and charge density difference of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were discussed to analyze the mechanism of structural stability and mechanical properties.

关 键 词：INTERMETALLICS First-principles calculation Structural stability Electronic structure Elastic property 

分 类 号：TG1[金属学及工艺—金属学]