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

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 calculati...

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Published inJournal of Wuhan University of Technology. Materials science edition Vol. 33; no. 1; pp. 198 - 203
Main Author 杨晓敏;赵宇宏;HOU Hua;ZHENG Shuhua;HAN Peide
Format Journal Article
LanguageEnglish
Published Wuhan Wuhan University of Technology 01.02.2018
Springer Nature B.V
Subjects
Alloying effects
Alloying elements
Bonding strength
Bulk modulus
Charge density
Chemistry and Materials Science
Density of states
Elastic properties
Electronic structure
First principles
Magnesium base alloys
Materials Science
Mathematical analysis
Metals
Modulus of elasticity
Poisson's ratio
Shear modulus
Specific heat
Structural stability
Thermodynamic properties
Yttrium
Zinc base alloys
电子结构;热性质;计算;元素;弹性;体积模量;密度差;镁
magnesium alloys
thermal properties
firstprinciples
electronic structure
elastic properties
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ISSN1000-2413
1993-0437
DOI10.1007/s11595-018-1806-z

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Summary: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.
Bibliography: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.
42-1680/TB
magnesium alloys; electronic structure; elastic properties; thermal properties; first-principles
YANG Xiaomin1, ZHAO Yuhong1, HOU Hua1, ZHENG Shuhua2, HAN Peiden （1. College of Materials Science and Engineering, North University of China, Taiyuan 030051, China; 2. School of Automation, Beijing Institute of Technology, Beijing 100081, China;3. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China）
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SourceType-Scholarly Journals-1
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ISSN:1000-2413
1993-0437
DOI:10.1007/s11595-018-1806-z