First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd
We present theoretical studies for the third-order elastic constants of Mg, Be, Ti, Zn, Zr, and Cd with a hexagonal-close-packed (HCP) structure. The method of homogeneous deformation combined with first-principles total-energy calculations is employed. The deformation gradient Fij is applied to the...
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| Format: | Article |
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Wiley
2021-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2021/8726250 |
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| author | Xiaoqing Yang Zhenya Meng Hailin Cao |
| author_facet | Xiaoqing Yang Zhenya Meng Hailin Cao |
| author_sort | Xiaoqing Yang |
| collection | DOAJ |
| description | We present theoretical studies for the third-order elastic constants of Mg, Be, Ti, Zn, Zr, and Cd with a hexagonal-close-packed (HCP) structure. The method of homogeneous deformation combined with first-principles total-energy calculations is employed. The deformation gradient Fij is applied to the crystal lattice vectors ri, and the elastic strain energy can be obtained from the first-principles calculation. The second- and third-order elastic constants are extracted by a polynomial fit to the calculated energy-strain results. In order to assure the accuracy of our method, we calculated the complete set of the equilibrium lattice parameters and second-order elastic constants for Mg, Be, Ti, Zn, Zr, and Cd, and our results provide better agreement with the previous calculated and experimental values. Besides, we have calculated the pressure derivatives of SOECs related to third-order elastic constants, and high-pressure effects on elastic anisotropy, ductile-to-brittle criterion, and Vickers hardness are also investigated. The results show that the hardness model Hv=1.877k2G0.585 is more appropriate than Hv=2k2G0.585−3 for HCP metals under high pressure. |
| format | Article |
| id | doaj-art-a38657263afa4904bd182bd24af1cb03 |
| institution | Kabale University |
| issn | 1687-8442 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-a38657263afa4904bd182bd24af1cb032025-02-03T01:07:07ZengWileyAdvances in Materials Science and Engineering1687-84422021-01-01202110.1155/2021/8726250First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and CdXiaoqing Yang0Zhenya Meng1Hailin Cao2School of Microelectronics and Communication EngineeringKey Laboratory of Industrial Internet of Things and Networked ControlSchool of Microelectronics and Communication EngineeringWe present theoretical studies for the third-order elastic constants of Mg, Be, Ti, Zn, Zr, and Cd with a hexagonal-close-packed (HCP) structure. The method of homogeneous deformation combined with first-principles total-energy calculations is employed. The deformation gradient Fij is applied to the crystal lattice vectors ri, and the elastic strain energy can be obtained from the first-principles calculation. The second- and third-order elastic constants are extracted by a polynomial fit to the calculated energy-strain results. In order to assure the accuracy of our method, we calculated the complete set of the equilibrium lattice parameters and second-order elastic constants for Mg, Be, Ti, Zn, Zr, and Cd, and our results provide better agreement with the previous calculated and experimental values. Besides, we have calculated the pressure derivatives of SOECs related to third-order elastic constants, and high-pressure effects on elastic anisotropy, ductile-to-brittle criterion, and Vickers hardness are also investigated. The results show that the hardness model Hv=1.877k2G0.585 is more appropriate than Hv=2k2G0.585−3 for HCP metals under high pressure.http://dx.doi.org/10.1155/2021/8726250 |
| spellingShingle | Xiaoqing Yang Zhenya Meng Hailin Cao First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd Advances in Materials Science and Engineering |
| title | First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd |
| title_full | First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd |
| title_fullStr | First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd |
| title_full_unstemmed | First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd |
| title_short | First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd |
| title_sort | first principles calculations to investigate the third order elastic constants and mechanical properties of mg be ti zn zr and cd |
| url | http://dx.doi.org/10.1155/2021/8726250 |
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