First-principles study on the interfacial interactions between h-BN and Si3N4
High-performance ceramics, especially h-BN-based ceramics, are widely used in the metallurgical field. The interface state of h-BN-based ceramic composites, including chemical reactions, molecular diffusion, and interface structure changes, will greatly affect the properties of composite materials....
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| Format: | Article |
| Language: | English |
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De Gruyter
2024-11-01
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| Series: | High Temperature Materials and Processes |
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| Online Access: | https://doi.org/10.1515/htmp-2024-0062 |
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| author | Zhang Kuo Gao Tengchao Che Xiangming Li Yanhua Li Qun |
| author_facet | Zhang Kuo Gao Tengchao Che Xiangming Li Yanhua Li Qun |
| author_sort | Zhang Kuo |
| collection | DOAJ |
| description | High-performance ceramics, especially h-BN-based ceramics, are widely used in the metallurgical field. The interface state of h-BN-based ceramic composites, including chemical reactions, molecular diffusion, and interface structure changes, will greatly affect the properties of composite materials. Herein, taking Si3N4/BN composites as a representative case, their interfacial interactions were investigated by first-principles calculations. First, the structural and electronic properties and elastic modulus of bulk Si3N4 and h-BN were calculated. Then, the interface mismatch relationship and interface models of Si3N4/BN were studied and established. Finally, the interface bond structure of Si3N4/BN was analyzed by charge density and state density calculations. The results showed that the band gap of bulk Si3N4 and h-BN was 4.18 and 4.24 eV, respectively. Besides, bulk h-BN exhibited better compression performance and resistance to deformation than Si3N4 based on elastic modulus calculation. Therefore, h-BN was used as a substrate, and when interface mismatch is 1.3%, good matching and bonding at the interface layer can be obtained. Based on this, two interface models of Si3N4(100)/BN(002) were established, which were named the B-NSi interface and Si-NB interface. The BN/Si3N₄ interface exhibited strong van der Waals interactions, and the charge transfer from Si3N4 to h-BN was observed, which indicate that the weak covalent bond also exists in the BN/Si3N4 interface. The low interface energy indicates that the formed interface is relatively stable, which is beneficial for applications requiring high thermal and mechanical stability. This work provides valuable insights into the interfacial interaction between h-BN and Si3N4 and will give a promising theoretical guidance for designing and optimizing h-BN-based ceramic composites. |
| format | Article |
| id | doaj-art-143d94aab5c6454ebce9922cb86ff63c |
| institution | DOAJ |
| issn | 2191-0324 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | High Temperature Materials and Processes |
| spelling | doaj-art-143d94aab5c6454ebce9922cb86ff63c2025-08-20T02:49:46ZengDe GruyterHigh Temperature Materials and Processes2191-03242024-11-01431pp. 13014910.1515/htmp-2024-0062First-principles study on the interfacial interactions between h-BN and Si3N4Zhang Kuo0Gao Tengchao1Che Xiangming2Li Yanhua3Li Qun4School of Metallurgy and Energy, North China University of Science and Technology, Tangshan, 063009, ChinaSchool of Metallurgy and Energy, North China University of Science and Technology, Tangshan, 063009, ChinaSchool of Metallurgy and Energy, North China University of Science and Technology, Tangshan, 063009, ChinaSchool of Metallurgy and Energy, North China University of Science and Technology, Tangshan, 063009, ChinaSchool of Metallurgy and Energy, North China University of Science and Technology, Tangshan, 063009, ChinaHigh-performance ceramics, especially h-BN-based ceramics, are widely used in the metallurgical field. The interface state of h-BN-based ceramic composites, including chemical reactions, molecular diffusion, and interface structure changes, will greatly affect the properties of composite materials. Herein, taking Si3N4/BN composites as a representative case, their interfacial interactions were investigated by first-principles calculations. First, the structural and electronic properties and elastic modulus of bulk Si3N4 and h-BN were calculated. Then, the interface mismatch relationship and interface models of Si3N4/BN were studied and established. Finally, the interface bond structure of Si3N4/BN was analyzed by charge density and state density calculations. The results showed that the band gap of bulk Si3N4 and h-BN was 4.18 and 4.24 eV, respectively. Besides, bulk h-BN exhibited better compression performance and resistance to deformation than Si3N4 based on elastic modulus calculation. Therefore, h-BN was used as a substrate, and when interface mismatch is 1.3%, good matching and bonding at the interface layer can be obtained. Based on this, two interface models of Si3N4(100)/BN(002) were established, which were named the B-NSi interface and Si-NB interface. The BN/Si3N₄ interface exhibited strong van der Waals interactions, and the charge transfer from Si3N4 to h-BN was observed, which indicate that the weak covalent bond also exists in the BN/Si3N4 interface. The low interface energy indicates that the formed interface is relatively stable, which is beneficial for applications requiring high thermal and mechanical stability. This work provides valuable insights into the interfacial interaction between h-BN and Si3N4 and will give a promising theoretical guidance for designing and optimizing h-BN-based ceramic composites.https://doi.org/10.1515/htmp-2024-0062composite ceramicinterface modelstate densityinterfacial interactionstheoretical calculation |
| spellingShingle | Zhang Kuo Gao Tengchao Che Xiangming Li Yanhua Li Qun First-principles study on the interfacial interactions between h-BN and Si3N4 High Temperature Materials and Processes composite ceramic interface model state density interfacial interactions theoretical calculation |
| title | First-principles study on the interfacial interactions between h-BN and Si3N4 |
| title_full | First-principles study on the interfacial interactions between h-BN and Si3N4 |
| title_fullStr | First-principles study on the interfacial interactions between h-BN and Si3N4 |
| title_full_unstemmed | First-principles study on the interfacial interactions between h-BN and Si3N4 |
| title_short | First-principles study on the interfacial interactions between h-BN and Si3N4 |
| title_sort | first principles study on the interfacial interactions between h bn and si3n4 |
| topic | composite ceramic interface model state density interfacial interactions theoretical calculation |
| url | https://doi.org/10.1515/htmp-2024-0062 |
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