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

作　　者：杨晓敏 赵宇宏 HOU Hua ZHENG Shuhua HAN 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)》2018年第1期198-203,共6页武汉理工大学学报（材料科学英文版）

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.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：magnesium alloys electronic structure elastic properties thermal properties FIRST-PRINCIPLES 

分 类 号：TG146.22[一般工业技术—材料科学与工程]