Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification
The effects of light/heavy rare earth (L/HRE) elements addition on local atomic structures, glass-forming ability (GFA), and soft magnetic properties of a Co75B25 metallic glass (MG) were comprehensively investigated using theoretical prediction and experimental verification methods. Ab initio molec...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-09-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423021087 |
| _version_ | 1797646671618768896 |
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| author | Shuang Ma Jie Lu Yanyu Wang Yanhui Li Xudong Wang Qiaoshi Zeng Wei Zhang Man Yao |
| author_facet | Shuang Ma Jie Lu Yanyu Wang Yanhui Li Xudong Wang Qiaoshi Zeng Wei Zhang Man Yao |
| author_sort | Shuang Ma |
| collection | DOAJ |
| description | The effects of light/heavy rare earth (L/HRE) elements addition on local atomic structures, glass-forming ability (GFA), and soft magnetic properties of a Co75B25 metallic glass (MG) were comprehensively investigated using theoretical prediction and experimental verification methods. Ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT) calculations revealed that the Co-RE-B (RE = La, Sm, Gd, and Y) MGs exhibit unique structural heterogeneities, with B-centered prism units dominating the local atomic structures. Compared to the Co-LRE-B (LRE = La and Sm) MGs, the Co-HRE-B (HRE = Gd and Y) MGs possess stronger bond strengths and higher fractions of icosahedral-like (ico-like) units, leading to remarkable enhancements in structural stability, fivefold symmetry, atomic packing density, and sluggish diffusion, ultimately resulting in enhanced GFA. Furthermore, the lower magnetic anisotropy energy (MAE) and range of the local loosely packed regions (LLPRs) in the HRE-containing MGs can significantly promote magnetic softness. The theoretical analysis predicts that the MGs containing the HRE possess higher GFA and magnetic softness with the order of Co75B25 < Co71.5La3.5B25 < Co71.5Sm3.5B25 < Co71.5Gd3.5B25 < Co71.5Y3.5B25. These predictions have been successfully verified by the experiments in both local atomic structures and properties, through the in situ high-energy synchrotron X-ray diffraction (HEXRD) characterization, as well as evaluations of thermal and magnetic properties. |
| first_indexed | 2024-03-11T15:06:02Z |
| format | Article |
| id | doaj.art-b44b764833254c728160f75fdefad574 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-11T15:06:02Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-b44b764833254c728160f75fdefad5742023-10-30T06:04:09ZengElsevierJournal of Materials Research and Technology2238-78542023-09-012661936204Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verificationShuang Ma0Jie Lu1Yanyu Wang2Yanhui Li3Xudong Wang4Qiaoshi Zeng5Wei Zhang6Man Yao7Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, ChinaKey Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, ChinaKey Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, ChinaKey Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, ChinaKey Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, ChinaCenter for High Pressure Science and Technology Advanced Research (HPSTAR), Pudong, Shanghai, 201203, People's Republic of China; Corresponding author.Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, China; Corresponding author.Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams (Ministry of Education), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, China; Corresponding author.The effects of light/heavy rare earth (L/HRE) elements addition on local atomic structures, glass-forming ability (GFA), and soft magnetic properties of a Co75B25 metallic glass (MG) were comprehensively investigated using theoretical prediction and experimental verification methods. Ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT) calculations revealed that the Co-RE-B (RE = La, Sm, Gd, and Y) MGs exhibit unique structural heterogeneities, with B-centered prism units dominating the local atomic structures. Compared to the Co-LRE-B (LRE = La and Sm) MGs, the Co-HRE-B (HRE = Gd and Y) MGs possess stronger bond strengths and higher fractions of icosahedral-like (ico-like) units, leading to remarkable enhancements in structural stability, fivefold symmetry, atomic packing density, and sluggish diffusion, ultimately resulting in enhanced GFA. Furthermore, the lower magnetic anisotropy energy (MAE) and range of the local loosely packed regions (LLPRs) in the HRE-containing MGs can significantly promote magnetic softness. The theoretical analysis predicts that the MGs containing the HRE possess higher GFA and magnetic softness with the order of Co75B25 < Co71.5La3.5B25 < Co71.5Sm3.5B25 < Co71.5Gd3.5B25 < Co71.5Y3.5B25. These predictions have been successfully verified by the experiments in both local atomic structures and properties, through the in situ high-energy synchrotron X-ray diffraction (HEXRD) characterization, as well as evaluations of thermal and magnetic properties.http://www.sciencedirect.com/science/article/pii/S2238785423021087Co-based metallic glassesRare earth microalloyingGlass-forming abilitySoft magnetic propertyAb initio molecular dynamics simulationLocal atomic structure |
| spellingShingle | Shuang Ma Jie Lu Yanyu Wang Yanhui Li Xudong Wang Qiaoshi Zeng Wei Zhang Man Yao Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification Journal of Materials Research and Technology Co-based metallic glasses Rare earth microalloying Glass-forming ability Soft magnetic property Ab initio molecular dynamics simulation Local atomic structure |
| title | Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification |
| title_full | Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification |
| title_fullStr | Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification |
| title_full_unstemmed | Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification |
| title_short | Role of rare earth elements addition in enhancing glass-forming ability and magnetic softness of a Co75B25 metallic glass: Theoretical prediction and experimental verification |
| title_sort | role of rare earth elements addition in enhancing glass forming ability and magnetic softness of a co75b25 metallic glass theoretical prediction and experimental verification |
| topic | Co-based metallic glasses Rare earth microalloying Glass-forming ability Soft magnetic property Ab initio molecular dynamics simulation Local atomic structure |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423021087 |
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