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高岩,毛萍莉,刘正,王峰,王志.Mg-Zn-Y-La合金中二元相的电子结构,力学性质和光学性质的第一性原理计算[J].稀有金属材料与工程(英文),2019,48(5):1454~1460.[Gao Yan,Mao Pingli,Liu Zheng,Wang Feng and Wang Zhi.First-principles calculation of electronic structure, Mechanical properties and optical properties of binary phases in Mg-Zn-Y-La alloy[J].Rare Metal Materials and Engineering,2019,48(5):1454~1460.]
First-principles calculation of electronic structure, Mechanical properties and optical properties of binary phases in Mg-Zn-Y-La alloy
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Received:December 25, 2017  Revised:March 07, 2018
DOI:
Key words: magnesium alloy  first principles  structural stability  electronic structure  elastic properties
Foundation item:国家自然科学基金项目(51571145)
Author NameAffiliation
Gao Yan,Mao Pingli,Liu Zheng,Wang Feng and Wang Zhi  
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Abstract:
      In order to investigate the effect of rare earth elements on the properties of Mg-Zn magnesium alloys, the structural stability, electronic structure, elastic and optical properties of Mg2Y, Mg2La and Mg3La are calculated and analyzed by using the plane wave pseudo-potential method based on the first principles calculation. The calculated heats of formation and cohesive energies show that Mg3La has the strongest forming ability and Mg2La has the most stable structure. The stabilization mechanism of the structure is analyzed based on the calculation of electron densities of states (DOS), electron occupation number and electron density difference. The bulk modulus B, shear modulus G, Young"s modulus E, and Poisson"s ratio ν are further calculated by the elastic constants. The calculated results show that Mg2Y has the strongest ability of resisting deformation, Mg3La has the strongest stiffness and resistance to shear deformation, Mg2La has the strongest plasticity, Mg2Y and Mg2La are ductile phases while Mg3La is brittle phase. Furthermore, the calculated results of hardness and melting temperature shown that Mg3La has the best abrasive resistance and Mg2Y has the best heat resistance among the three intermetallic compounds. Finally, the refractive index, reflectivity, absorption coefficient and loss function of the three crystal structures were calculated and analyzed..