First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure
We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range fr...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2018-03-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.21.13601 |
| _version_ | 1811269923935092736 |
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| author | W. Leini T. Zhang Z. Wu N. Wei |
| author_facet | W. Leini T. Zhang Z. Wu N. Wei |
| author_sort | W. Leini |
| collection | DOAJ |
| description | We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure. |
| first_indexed | 2024-04-12T21:51:47Z |
| format | Article |
| id | doaj.art-4b8b5e12111e478a8765eed92e367571 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-04-12T21:51:47Z |
| publishDate | 2018-03-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-4b8b5e12111e478a8765eed92e3675712022-12-22T03:15:28ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792018-03-012111360110.5488/CMP.21.13601First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressureW. LeiniT. ZhangZ. WuN. WeiWe have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure.https://doi.org/10.5488/CMP.21.13601first-principlesphononelastic propertiesthermodynamic properties |
| spellingShingle | W. Leini T. Zhang Z. Wu N. Wei First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure Condensed Matter Physics first-principles phonon elastic properties thermodynamic properties |
| title | First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure |
| title_full | First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure |
| title_fullStr | First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure |
| title_full_unstemmed | First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure |
| title_short | First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure |
| title_sort | first principles study of the structural phonon elastic and thermodynamic properties of al 3ta compound under high pressure |
| topic | first-principles phonon elastic properties thermodynamic properties |
| url | https://doi.org/10.5488/CMP.21.13601 |
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