Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment
In this work, the mechanical properties of Mo3NiB3 and Mo2NiB2 phases in Mo-Ni-B cermets were studied. The first-principles calculation results demonstrate the thermodynamic and mechanical stability of both Mo3NiB3 and Mo2NiB2. Among them, Mo2NiB2 shows superior stability and toughness compared to M...
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Elsevier
2025-04-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822824002211 |
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| author | Ming Yu Xuechen Zhang Wenhu Li Taotao Ai Hongfeng Dong Zirun Yang |
| author_facet | Ming Yu Xuechen Zhang Wenhu Li Taotao Ai Hongfeng Dong Zirun Yang |
| author_sort | Ming Yu |
| collection | DOAJ |
| description | In this work, the mechanical properties of Mo3NiB3 and Mo2NiB2 phases in Mo-Ni-B cermets were studied. The first-principles calculation results demonstrate the thermodynamic and mechanical stability of both Mo3NiB3 and Mo2NiB2. Among them, Mo2NiB2 shows superior stability and toughness compared to Mo3NiB3. On the other hand, the Young’s modulus and hardness values of Mo3NiB3 are higher than those of Mo2NiB2. Mo3NiB3 exhibits enhanced isotropy and stronger covalent bonding properties, as confirmed by DOS and Mulliken analysis. Further research shows that Mo3NiB3 has brittleness (B/G = 1.586) and high Vickers hardness (22.3 GPa), indicating its potential use as a wear-resistant material. To validate the accuracy of the theoretical calculations, Mo3NiB3 and Mo2NiB2 cermets were fabricated through vacuum hot pressing sintering, followed by comprehensive analysis of their microstructure and mechanical properties. Specifically, the experimentally measured compressive strength and hardness values of Mo3NiB3 (3213.2 MPa and 3264.2 HV0.3, respectively) were closely matched by the theoretical predictions. Notably, these experimental findings are in good agreement with the theoretically calculated values. This investigation provides reference value for a more in-depth analysis of the mechanical properties of Mo-Ni-B cermets, provides a theoretical and practical basis for its application in the field of materials, and promotes the development of Mo-Ni-B cermets materials. |
| format | Article |
| id | doaj-art-ce18d4f27e4c4b46a454fffbf63281be |
| institution | OA Journals |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-ce18d4f27e4c4b46a454fffbf63281be2025-08-20T02:19:23ZengElsevierNext Materials2949-82282025-04-01710032410.1016/j.nxmate.2024.100324Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experimentMing Yu0Xuechen Zhang1Wenhu Li2Taotao Ai3Hongfeng Dong4Zirun Yang5School of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001, ChinaSchool of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001, ChinaSchool of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001, China; Corresponding author.School of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001, ChinaSchool of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001, ChinaSchool of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaIn this work, the mechanical properties of Mo3NiB3 and Mo2NiB2 phases in Mo-Ni-B cermets were studied. The first-principles calculation results demonstrate the thermodynamic and mechanical stability of both Mo3NiB3 and Mo2NiB2. Among them, Mo2NiB2 shows superior stability and toughness compared to Mo3NiB3. On the other hand, the Young’s modulus and hardness values of Mo3NiB3 are higher than those of Mo2NiB2. Mo3NiB3 exhibits enhanced isotropy and stronger covalent bonding properties, as confirmed by DOS and Mulliken analysis. Further research shows that Mo3NiB3 has brittleness (B/G = 1.586) and high Vickers hardness (22.3 GPa), indicating its potential use as a wear-resistant material. To validate the accuracy of the theoretical calculations, Mo3NiB3 and Mo2NiB2 cermets were fabricated through vacuum hot pressing sintering, followed by comprehensive analysis of their microstructure and mechanical properties. Specifically, the experimentally measured compressive strength and hardness values of Mo3NiB3 (3213.2 MPa and 3264.2 HV0.3, respectively) were closely matched by the theoretical predictions. Notably, these experimental findings are in good agreement with the theoretically calculated values. This investigation provides reference value for a more in-depth analysis of the mechanical properties of Mo-Ni-B cermets, provides a theoretical and practical basis for its application in the field of materials, and promotes the development of Mo-Ni-B cermets materials.http://www.sciencedirect.com/science/article/pii/S2949822824002211Ternary boridesFirst-principles calculationChemical bonding characterMechanical properties |
| spellingShingle | Ming Yu Xuechen Zhang Wenhu Li Taotao Ai Hongfeng Dong Zirun Yang Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment Next Materials Ternary borides First-principles calculation Chemical bonding character Mechanical properties |
| title | Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment |
| title_full | Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment |
| title_fullStr | Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment |
| title_full_unstemmed | Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment |
| title_short | Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment |
| title_sort | study of mo3nib3 and mo2nib2 cermets by first principles calculation and experiment |
| topic | Ternary borides First-principles calculation Chemical bonding character Mechanical properties |
| url | http://www.sciencedirect.com/science/article/pii/S2949822824002211 |
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