First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements

查看全文 作　　者：[1]杨晓敏;[1]赵宇宏;HOU [1]Hua;ZHENG [2]Shuhua;HAN [3]Peide

机构地区：[1]College of Materials Science and Engineering, North University of China;[2]School of Automation, Beijing Institute of Technology;[3]College of Materials Science and Engineering, Taiyuan University of Technology

出　　处：《Journal of Wuhan University of Technology(Materials Science)》索引2018年第33卷第1期,共6页

基　　金：Funded by the National Natural Science Foundation of China(Nos.51574206,51204147 and 51274175);International Cooperation Project Supported by Ministry of Science and Technology of China(No.2014DFA50320);International Cooperation Project Supported by Shanxi Province(Nos.2013081017,2012081013) 摘　　要：First-principles calculations have been carried out to investigate the effects of alloying elements(Zn, Li, Y and Sc) on the electronic structure, elastic and thermal properties of Mg solid solution. The calculated cohesive energies show that Mg-Sc has the highest structural stability. The calculations of the densities of states(DOS) and electronic charge density difference indicate that Mg-Y(Sc) alloys have very strong covalent bonding due to a very strong Mg p-Y(Sc) d hybridization. The bulk modulus B, shear modulus G, Young's modulus E and Poisson ratio ν are derived using Voigt-Reuss-Hill(VRH) approximation. The results show that all the alloys can exhibit ductile properties at 2.77 at% R, and Mg-Zn(Li) alloys have the better ductility and plasticity. In the end, the Debye temperature and isochoric heat capacity are also calculated and discussed. 关键词：电子结构热性质计算元素弹性体积模量密度差镁

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First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements

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耦合文献(5)

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