First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs
The second-order elastic constants, third-order elastic constants, and the generalized-stacking-fault energy for semiconductor GaAs are investigated using the first-principles calculations. The predictions of elastic constants are obtained from the coefficients of the fitted polynomials of the energ...
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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/10.1155/2021/9946329 |
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| author | Huili Zhang Qiannan Gao Defang Lu Yunchang Fu Lumei Tong |
| author_facet | Huili Zhang Qiannan Gao Defang Lu Yunchang Fu Lumei Tong |
| author_sort | Huili Zhang |
| collection | DOAJ |
| description | The second-order elastic constants, third-order elastic constants, and the generalized-stacking-fault energy for semiconductor GaAs are investigated using the first-principles calculations. The predictions of elastic constants are obtained from the coefficients of the fitted polynomials of the energy-strain functions. It is found that the nonlinear elastic effects must be considered when the applied deformations are larger than approximately 1.5%. With the Lagrangian strains up to 6.4%, the terms included up to third order in energy expansion functions are sufficient. The elastic constants given in this work agree well with the previous results and experimental data except for C144. C144 given by the present paper is a positive value, and the estimated 3 GPa agrees well with the experimental result of 2 GPa. The research results can provide a reference for understanding the elasticity of GaAs. The generalized-stacking-fault energy has been calculated without and with structural relaxation, respectively. The unstable stacking fault energy with structural relaxation is about two-thirds of that without relaxation. The dislocation width and Peierls stress for 30° partial in GaAs have been investigated based on the improved P-N theory. The dislocation width is very narrow (only about one-fifth of Burgers vector b), which is reasonable for covalent materials. The Peierls stress is about 4 GPa, in good agreement with the experimental result of 2∼3 GPa. |
| format | Article |
| id | doaj-art-c9ff91d406bd4fcf83daa45f3888e8e9 |
| institution | DOAJ |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-c9ff91d406bd4fcf83daa45f3888e8e92025-08-20T03:23:59ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422021-01-01202110.1155/2021/99463299946329First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAsHuili Zhang0Qiannan Gao1Defang Lu2Yunchang Fu3Lumei Tong4Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde 067500, ChinaDepartment of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde 067500, ChinaDepartment of Automobile Engineering, Hebei Petroleum University of Technology, Chengde 067500, ChinaCollege of Science, Kunming University of Science and Technology, Kunming 650500, ChinaCollege of Science, Kunming University of Science and Technology, Kunming 650500, ChinaThe second-order elastic constants, third-order elastic constants, and the generalized-stacking-fault energy for semiconductor GaAs are investigated using the first-principles calculations. The predictions of elastic constants are obtained from the coefficients of the fitted polynomials of the energy-strain functions. It is found that the nonlinear elastic effects must be considered when the applied deformations are larger than approximately 1.5%. With the Lagrangian strains up to 6.4%, the terms included up to third order in energy expansion functions are sufficient. The elastic constants given in this work agree well with the previous results and experimental data except for C144. C144 given by the present paper is a positive value, and the estimated 3 GPa agrees well with the experimental result of 2 GPa. The research results can provide a reference for understanding the elasticity of GaAs. The generalized-stacking-fault energy has been calculated without and with structural relaxation, respectively. The unstable stacking fault energy with structural relaxation is about two-thirds of that without relaxation. The dislocation width and Peierls stress for 30° partial in GaAs have been investigated based on the improved P-N theory. The dislocation width is very narrow (only about one-fifth of Burgers vector b), which is reasonable for covalent materials. The Peierls stress is about 4 GPa, in good agreement with the experimental result of 2∼3 GPa.http://dx.doi.org/10.1155/2021/9946329 |
| spellingShingle | Huili Zhang Qiannan Gao Defang Lu Yunchang Fu Lumei Tong First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs Advances in Materials Science and Engineering |
| title | First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs |
| title_full | First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs |
| title_fullStr | First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs |
| title_full_unstemmed | First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs |
| title_short | First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs |
| title_sort | first principles study on the elastic constants and structural and mechanical properties of 30° partial dislocation in gaas |
| url | http://dx.doi.org/10.1155/2021/9946329 |
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