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 in | Journal of Wuhan University of Technology. Materials science edition Vol. 33; no. 1; pp. 198 - 203 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Wuhan
Wuhan University of Technology
01.02.2018
Springer Nature B.V |
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| Online Access | Get full text |
| ISSN | 1000-2413 1993-0437 |
| DOI | 10.1007/s11595-018-1806-z |
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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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| AbstractList | 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. 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. |
| Author | 杨晓敏;赵宇宏;HOU Hua;ZHENG Shuhua;HAN Peide |
| AuthorAffiliation | College of Materials Science and Engineering, North University of China Taiyuan 030051, China;School of Automation, Beijing Institute of Technology, Beijing 100081, China;College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China |
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| CitedBy_id | crossref_primary_10_1039_D1CP03868K crossref_primary_10_1016_j_matchemphys_2020_123474 crossref_primary_10_1016_S1003_6326_22_65907_7 crossref_primary_10_1007_s11595_021_2405_y crossref_primary_10_1002_mgea_22 |
| Cites_doi | 10.1021/j100203a036 10.1016/j.msea.2007.09.059 10.1016/S0166-1280(00)00777-6 10.1007/s11661-009-9954-6 10.1080/14786440808520496 10.1103/PhysRevB.68.184108 10.1098/rspa.1942.0028 10.1103/PhysRevB.16.1748 10.1016/0001-6160(71)90027-7 10.1007/s11434-010-4052-0 10.1016/j.actamat.2009.04.038 10.1103/PhysRev.155.586 10.1179/mst.1992.8.4.345 10.1080/14786435908238237 10.1179/1743284713Y.0000000377 10.1016/j.physb.2011.12.132 10.1016/S0966-9795(98)00018-1 10.1103/PhysRevB.75.174102 10.1002/adem.200400021 10.1103/PhysRevLett.77.3865 10.1016/j.jssc.2009.07.026 10.1016/j.jallcom.2009.11.066 10.1103/PhysRevB.13.5188 10.1002/pssb.201147247 10.1063/1.1641177 10.1016/j.jallcom.2008.04.049 10.1016/j.jallcom.2007.10.056 10.1088/0370-1298/65/5/307 10.1016/j.mseb.2005.02.045 |
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| Keywords | magnesium alloys thermal properties firstprinciples electronic structure elastic properties |
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| Notes | 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） ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
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| Snippet | 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... 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... |
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| SubjectTerms | 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 |
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| Title | First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements |
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