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

杨晓敏¹，赵宇宏¹，HOU Hua¹，ZHENG Shuhua²，HAN Peide³

1. College of Materials Science and Engineering, North University of China2. School of Automation, Beijing Institute of Technology3. College of Materials Science and Engineering, Taiyuan University of Technology

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.

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