Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation
In the present study, the mechanical properties of Nd2Fe14B phase, h-Nd2O3 phase and c-Nd2O3 phase under hydrostatic pressure are calculated by means of first principle based on density functional theory. The results show that Nd2Fe14B phase belongs to a brittle phase, whereas h-Nd2O3 and c-Nd2O3 ph...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-05-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422004963 |
| _version_ | 1818023467129241600 |
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| author | Junbo Yu Shuyong Jiang Dong Sun Peng Lin Yanqiu Zhang |
| author_facet | Junbo Yu Shuyong Jiang Dong Sun Peng Lin Yanqiu Zhang |
| author_sort | Junbo Yu |
| collection | DOAJ |
| description | In the present study, the mechanical properties of Nd2Fe14B phase, h-Nd2O3 phase and c-Nd2O3 phase under hydrostatic pressure are calculated by means of first principle based on density functional theory. The results show that Nd2Fe14B phase belongs to a brittle phase, whereas h-Nd2O3 and c-Nd2O3 phases are ductile, where the plasticity of h-Nd2O3 is better than that of c-Nd2O3 phase. Consequently, h-Nd2O3 and c-Nd2O3 phases play an important role in accommodating plastic deformation of NdFeB permanent magnet alloy. Furthermore, the electronic structures of Nd2Fe14B, h-Nd2O3 and c-Nd2O3 phases are calculated based on first principle in order to reveal the mechanisms for the involved mechanical properties. It can be found that according to the electronic structure of Nd2Fe14B phase, the brittleness of Nd2Fe14B phase is attributed to the covalent bonds existing between the B atoms. Under the action of hydrostatic pressure, the charge density of h-Nd2O3 and c-Nd2O3 phases are shifted to the O atoms and simultaneously Nd atoms shall lose the involved electrons. Furthermore, under the action of hydrostatic pressure, h-Nd2O3 phase exhibits decreasing plasticity, but c-Nd2O3 phase presents increasing plasticity, which is attributed to the stronger localization of the electronic structures. |
| first_indexed | 2024-12-10T03:44:47Z |
| format | Article |
| id | doaj.art-c7deee5b3dc14a14b38d66432410300b |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-12-10T03:44:47Z |
| publishDate | 2022-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-c7deee5b3dc14a14b38d66432410300b2022-12-22T02:03:27ZengElsevierJournal of Materials Research and Technology2238-78542022-05-011834103427Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculationJunbo Yu0Shuyong Jiang1Dong Sun2Peng Lin3Yanqiu Zhang4College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, PR China; College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, PR ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, PR China; Engineering Research Center of Advanced Metal Composites Forming Technology and Equipment, Ministry of Education, Taiyuan University of Technology, Taiyuan, 030024, PR China; Corresponding author.Engineering Research Center of Advanced Metal Composites Forming Technology and Equipment, Ministry of Education, Taiyuan University of Technology, Taiyuan, 030024, PR ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, PR ChinaCollege of Mechanical and Electrical Engineering, Harbin Engineering University, Harbin, 150001, PR ChinaIn the present study, the mechanical properties of Nd2Fe14B phase, h-Nd2O3 phase and c-Nd2O3 phase under hydrostatic pressure are calculated by means of first principle based on density functional theory. The results show that Nd2Fe14B phase belongs to a brittle phase, whereas h-Nd2O3 and c-Nd2O3 phases are ductile, where the plasticity of h-Nd2O3 is better than that of c-Nd2O3 phase. Consequently, h-Nd2O3 and c-Nd2O3 phases play an important role in accommodating plastic deformation of NdFeB permanent magnet alloy. Furthermore, the electronic structures of Nd2Fe14B, h-Nd2O3 and c-Nd2O3 phases are calculated based on first principle in order to reveal the mechanisms for the involved mechanical properties. It can be found that according to the electronic structure of Nd2Fe14B phase, the brittleness of Nd2Fe14B phase is attributed to the covalent bonds existing between the B atoms. Under the action of hydrostatic pressure, the charge density of h-Nd2O3 and c-Nd2O3 phases are shifted to the O atoms and simultaneously Nd atoms shall lose the involved electrons. Furthermore, under the action of hydrostatic pressure, h-Nd2O3 phase exhibits decreasing plasticity, but c-Nd2O3 phase presents increasing plasticity, which is attributed to the stronger localization of the electronic structures.http://www.sciencedirect.com/science/article/pii/S2238785422004963Permanent magnet alloyNdFeBFirst principleHydrostatic pressureMechanical propertyElectron structure |
| spellingShingle | Junbo Yu Shuyong Jiang Dong Sun Peng Lin Yanqiu Zhang Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation Journal of Materials Research and Technology Permanent magnet alloy NdFeB First principle Hydrostatic pressure Mechanical property Electron structure |
| title | Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation |
| title_full | Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation |
| title_fullStr | Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation |
| title_full_unstemmed | Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation |
| title_short | Correlation of mechanical properties and electronic structures for NdFeB permanent magnet under hydrostatic pressure based on first-principle calculation |
| title_sort | correlation of mechanical properties and electronic structures for ndfeb permanent magnet under hydrostatic pressure based on first principle calculation |
| topic | Permanent magnet alloy NdFeB First principle Hydrostatic pressure Mechanical property Electron structure |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422004963 |
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