First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure
The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al<sub>3</sub>Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume vari...
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| Format: | Article |
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MDPI AG
2024-12-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/15/1/3 |
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| author | Chuncai Xiao Baiyuan Yang Zhangli Lai Zhiquan Chen Huaiyang Yang Hui Wang Yunzhi Zhou Xianshi Zeng |
| author_facet | Chuncai Xiao Baiyuan Yang Zhangli Lai Zhiquan Chen Huaiyang Yang Hui Wang Yunzhi Zhou Xianshi Zeng |
| author_sort | Chuncai Xiao |
| collection | DOAJ |
| description | The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al<sub>3</sub>Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al<sub>3</sub>Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al<sub>3</sub>Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al<sub>3</sub>Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al<sub>3</sub>Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances. |
| format | Article |
| id | doaj-art-d77d098fc2fd41de90f1978e824d8da1 |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-d77d098fc2fd41de90f1978e824d8da12025-01-24T13:27:59ZengMDPI AGCrystals2073-43522024-12-01151310.3390/cryst15010003First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High PressureChuncai Xiao0Baiyuan Yang1Zhangli Lai2Zhiquan Chen3Huaiyang Yang4Hui Wang5Yunzhi Zhou6Xianshi Zeng7School of Mechanical and Electrical Engineering, Xinyu University, Xinyu 338004, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaSchool of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, ChinaThe structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al<sub>3</sub>Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al<sub>3</sub>Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al<sub>3</sub>Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al<sub>3</sub>Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al<sub>3</sub>Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances.https://www.mdpi.com/2073-4352/15/1/3high-pressure propertiesfirst-principles calculationsAl<sub>3</sub>Nielastic constants |
| spellingShingle | Chuncai Xiao Baiyuan Yang Zhangli Lai Zhiquan Chen Huaiyang Yang Hui Wang Yunzhi Zhou Xianshi Zeng First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure Crystals high-pressure properties first-principles calculations Al<sub>3</sub>Ni elastic constants |
| title | First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure |
| title_full | First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure |
| title_fullStr | First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure |
| title_full_unstemmed | First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure |
| title_short | First-Principles-Based Structural and Mechanical Properties of Al<sub>3</sub>Ni Under High Pressure |
| title_sort | first principles based structural and mechanical properties of al sub 3 sub ni under high pressure |
| topic | high-pressure properties first-principles calculations Al<sub>3</sub>Ni elastic constants |
| url | https://www.mdpi.com/2073-4352/15/1/3 |
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