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.
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)
作者简介
YANG Xiaomin（杨晓敏）：Assoc．Prof．；Ph D；E—mail：yxm0351@126．com;Corresponding author：ZHAO Yuhong（赵宇宏）：Prof．；Ph D；E—mail：zyh388@sina．com．
