| Full text | |
| Author(s): |
Parra, Pedro Altero
;
Oliveira, Eliezer Fernando
Total Authors: 2
|
| Document type: | Journal article |
| Source: | RS ADVANCE; v. N/A, p. 5-pg., 2025-02-03. |
| Abstract | |
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 -> 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. (AU) | |
| FAPESP's process: | 23/08122-0 - Computational Modeling and Simulation of Interfaces between Organic and/or Inorganic Materials |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Regular Research Grants |