| Texto completo | |
| Autor(es): |
Parra, Pedro Altero
;
Oliveira, Eliezer Fernando
Número total de Autores: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | RS ADVANCE; v. N/A, p. 5-pg., 2025-02-03. |
| Resumo | |
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) | |
| Processo FAPESP: | 23/08122-0 - Modelagem e Simulação Computacional de Interfaces entre Materiais Orgânicos e/ou Inorgânicos |
| Beneficiário: | Eliezer Fernando de Oliveira |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |