Doping effect of Ce on structure and mechanical properties of NiAl intermetallics
Based on the first-principles method of the density functional theory, the study analyzed the influence of rare earth element Ce on the structure and mechanical properties of NiAl intermetallics. The study was needed to use Vienne Ab-inito Simulation Package (VASP). The results show that Ce preferen...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | zho |
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Journal of Aeronautical Materials
2020-04-01
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| Series: | Journal of Aeronautical Materials |
| Subjects: | |
| Online Access: | http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2019.000053 |
| _version_ | 1818594498888859648 |
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| author | HU Xuelan LU Ruizhi WANG Zhilong LIU Yi WANG Yaru |
| author_facet | HU Xuelan LU Ruizhi WANG Zhilong LIU Yi WANG Yaru |
| author_sort | HU Xuelan |
| collection | DOAJ |
| description | Based on the first-principles method of the density functional theory, the study analyzed the influence of rare earth element Ce on the structure and mechanical properties of NiAl intermetallics. The study was needed to use Vienne Ab-inito Simulation Package (VASP). The results show that Ce preferentially occupies the Al site in NiAl by comparing formation energy of Ce occupying the Ni site and Ce occupying the Al site. After Ce occupied the Al site, the NiAl supercell is changed, lattice constant is augmented, and as the concentration of Ce increases, the degree of augment in the lattice constant of NiAl gets larger. By analyzing the figures of charge density and state density, it is found that Ce interacts with adjacent atoms and it exists the orbital hybridization and bonding among them. Furthermore, some physical parameters, such as elastic constants, elastic modulus , etc. , were calculated. The results show that Ce reduces the hardness and weakens the stiffness of NiAl. However, through Pugh’s empirical criterion, it’s found that Ce improves the toughness of NiAl. With increasing the concentration of Ce, the toughness of NiAl is better, but the degree of reduction in the hardness and stiffness is larger. |
| first_indexed | 2024-12-16T11:01:05Z |
| format | Article |
| id | doaj.art-5f3311c3f75f4830abc4da3138be1ca1 |
| institution | Directory Open Access Journal |
| issn | 1005-5053 1005-5053 |
| language | zho |
| last_indexed | 2024-12-16T11:01:05Z |
| publishDate | 2020-04-01 |
| publisher | Journal of Aeronautical Materials |
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| series | Journal of Aeronautical Materials |
| spelling | doaj.art-5f3311c3f75f4830abc4da3138be1ca12022-12-21T22:34:00ZzhoJournal of Aeronautical MaterialsJournal of Aeronautical Materials1005-50531005-50532020-04-01402162110.11868/j.issn.1005-5053.2019.000053a2018-0053Doping effect of Ce on structure and mechanical properties of NiAl intermetallicsHU Xuelan0LU Ruizhi1WANG Zhilong2LIU Yi3WANG Yaru4Sino-European Institute of Aviation Engineering，Civil Aviation University of China，Tianjin 300300，ChinaSino-European Institute of Aviation Engineering，Civil Aviation University of China，Tianjin 300300，ChinaSino-European Institute of Aviation Engineering，Civil Aviation University of China，Tianjin 300300，ChinaSino-European Institute of Aviation Engineering，Civil Aviation University of China，Tianjin 300300，ChinaSino-European Institute of Aviation Engineering，Civil Aviation University of China，Tianjin 300300，ChinaBased on the first-principles method of the density functional theory, the study analyzed the influence of rare earth element Ce on the structure and mechanical properties of NiAl intermetallics. The study was needed to use Vienne Ab-inito Simulation Package (VASP). The results show that Ce preferentially occupies the Al site in NiAl by comparing formation energy of Ce occupying the Ni site and Ce occupying the Al site. After Ce occupied the Al site, the NiAl supercell is changed, lattice constant is augmented, and as the concentration of Ce increases, the degree of augment in the lattice constant of NiAl gets larger. By analyzing the figures of charge density and state density, it is found that Ce interacts with adjacent atoms and it exists the orbital hybridization and bonding among them. Furthermore, some physical parameters, such as elastic constants, elastic modulus , etc. , were calculated. The results show that Ce reduces the hardness and weakens the stiffness of NiAl. However, through Pugh’s empirical criterion, it’s found that Ce improves the toughness of NiAl. With increasing the concentration of Ce, the toughness of NiAl is better, but the degree of reduction in the hardness and stiffness is larger.http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2019.000053nial intermetallicsrare earth element ceelectronic structuremechanical properties |
| spellingShingle | HU Xuelan LU Ruizhi WANG Zhilong LIU Yi WANG Yaru Doping effect of Ce on structure and mechanical properties of NiAl intermetallics Journal of Aeronautical Materials nial intermetallics rare earth element ce electronic structure mechanical properties |
| title | Doping effect of Ce on structure and mechanical properties of NiAl intermetallics |
| title_full | Doping effect of Ce on structure and mechanical properties of NiAl intermetallics |
| title_fullStr | Doping effect of Ce on structure and mechanical properties of NiAl intermetallics |
| title_full_unstemmed | Doping effect of Ce on structure and mechanical properties of NiAl intermetallics |
| title_short | Doping effect of Ce on structure and mechanical properties of NiAl intermetallics |
| title_sort | doping effect of ce on structure and mechanical properties of nial intermetallics |
| topic | nial intermetallics rare earth element ce electronic structure mechanical properties |
| url | http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2019.000053 |
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