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First-principles calculations of electronic, elastic and thermal properties of magnesium doped with alloying elements

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Abstract

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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Authors and Affiliations

  1. College of Materials Science and Engineering, North University of China, Taiyuan, 030051, China

    Xiaomin Yang  (杨晓敏), Yuhong Zhao  (赵宇宏) & Hua Hou

  2. School of Automation, Beijing Institute of Technology, Beijing, 100081, China

    Shuhua Zheng

  3. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Peide Han

Authors
  1. Xiaomin Yang  (杨晓敏)
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  2. Yuhong Zhao  (赵宇宏)
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  3. Hua Hou
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  4. Shuhua Zheng
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  5. Peide Han
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Corresponding author

Correspondence to Yuhong Zhao  (赵宇宏).

Additional information

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) and International Cooperation Project Supported by Shanxi Province(Nos.2013081017, 2012081013)

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Yang, X., Zhao, Y., Hou, H. et al. First-principles calculations of electronic, elastic and thermal properties of magnesium doped with alloying elements. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 33, 198–203 (2018). https://doi.org/10.1007/s11595-018-1806-z

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  • DOI: https://doi.org/10.1007/s11595-018-1806-z

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