First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure
The lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations. It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data. By the elastic stabi...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2018/3219685 |
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| author | Zhengquan Hu Weiwei Xu Cai Chen Yufeng Wen Lili Liu |
| author_facet | Zhengquan Hu Weiwei Xu Cai Chen Yufeng Wen Lili Liu |
| author_sort | Zhengquan Hu |
| collection | DOAJ |
| description | The lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations. It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data. By the elastic stability criteria under isotropic pressure, it is found that LiFeAs and NaFeAs with the tetragonal structure are not mechanically stable above 16 GPa and 18 GPa, respectively. Besides, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and elastic anisotropy factors of LiFeAs in the pressure range of 0–16 GPa and NaFeAs in the pressure range of 0–18 GPa are systematically investigated. It is shown that their ductilities increase with increasing pressure, and the ductility of NaFeAs is superior to that of LiFeAs under different pressures. |
| format | Article |
| id | doaj-art-935ce56b47474501b8e0ea3acd5f2443 |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-935ce56b47474501b8e0ea3acd5f24432025-02-03T01:06:34ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422018-01-01201810.1155/2018/32196853219685First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under PressureZhengquan Hu0Weiwei Xu1Cai Chen2Yufeng Wen3Lili Liu4College of Electronic and Information Engineering, Chongqing Three Gorges University, Chongqing 404100, ChinaInstitute for Structure and Function, Chongqing University, Chongqing 401331, ChinaCollege of Civil Engineering, Chongqing Three Gorges University, Chongqing 404100, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaDepartment of Physics, Chongqing Three Gorges University, Chongqing 404100, ChinaThe lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations. It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data. By the elastic stability criteria under isotropic pressure, it is found that LiFeAs and NaFeAs with the tetragonal structure are not mechanically stable above 16 GPa and 18 GPa, respectively. Besides, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and elastic anisotropy factors of LiFeAs in the pressure range of 0–16 GPa and NaFeAs in the pressure range of 0–18 GPa are systematically investigated. It is shown that their ductilities increase with increasing pressure, and the ductility of NaFeAs is superior to that of LiFeAs under different pressures.http://dx.doi.org/10.1155/2018/3219685 |
| spellingShingle | Zhengquan Hu Weiwei Xu Cai Chen Yufeng Wen Lili Liu First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure Advances in Materials Science and Engineering |
| title | First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure |
| title_full | First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure |
| title_fullStr | First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure |
| title_full_unstemmed | First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure |
| title_short | First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure |
| title_sort | first principles calculations of the structure stability and mechanical properties of lifeas and nafeas under pressure |
| url | http://dx.doi.org/10.1155/2018/3219685 |
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