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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2411.14888 |
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| _version_ | 1866913583539945472 |
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| author | Parra, Pedro A. Oliveira, Eliezer F. |
| author_facet | Parra, Pedro A. Oliveira, Eliezer F. |
| contents | Using molecular dynamics simulations and the ReaxFF force field, we studied a composite based on cubic (c-BN) and hexagonal (h-BN) boron nitride subjected to different temperatures to verify the possibility of a c-BN to h-BN phase transition. Our results demonstrate that the surface termination of c-BN (whether B- or N-terminated) is a crucial factor in the phase transition. The B-terminated c-BN surface presents a lower potential energy than the N-terminated one. However, compared to the potential energy of h-BN, the B- (N-) terminated c-BN surface has a lower (higher) potential energy than h-BN. As the temperature increases, the potential energy of the B-terminated c-BN surface gradually approaches that of h-BN, leading to the beginning of detachment into an h-BN layer around 700 K. With further temperature increase, free h-BN layers can form, which will modify the properties of the composite. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_14888 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interfacial Properties of Composites Based on h-BN and c-BN in Function of Temperature: a Molecular Dynamics Study Parra, Pedro A. Oliveira, Eliezer F. Materials Science Using molecular dynamics simulations and the ReaxFF force field, we studied a composite based on cubic (c-BN) and hexagonal (h-BN) boron nitride subjected to different temperatures to verify the possibility of a c-BN to h-BN phase transition. Our results demonstrate that the surface termination of c-BN (whether B- or N-terminated) is a crucial factor in the phase transition. The B-terminated c-BN surface presents a lower potential energy than the N-terminated one. However, compared to the potential energy of h-BN, the B- (N-) terminated c-BN surface has a lower (higher) potential energy than h-BN. As the temperature increases, the potential energy of the B-terminated c-BN surface gradually approaches that of h-BN, leading to the beginning of detachment into an h-BN layer around 700 K. With further temperature increase, free h-BN layers can form, which will modify the properties of the composite. |
| title | Interfacial Properties of Composites Based on h-BN and c-BN in Function of Temperature: a Molecular Dynamics Study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.14888 |