Interfacial properties of composites based on h-BN and c-BN as a function of temperature: A molecular dynamics study

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorParra, Pedro Altero-
Autor(es): dc.creatorOliveira, Eliezer Fernando-
Data de aceite: dc.date.accessioned2025-08-21T16:08:53Z-
Data de disponibilização: dc.date.available2025-08-21T16:08:53Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-12-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1557/s43580-025-01157-3-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/299724-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/299724-
Descrição: dc.descriptionUsing 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.-
Descrição: dc.descriptionDepartment of Physics and Meteorology School of Sciences São Paulo State University (Unesp), SP-
Descrição: dc.descriptionDepartment of Physics and Meteorology School of Sciences São Paulo State University (Unesp), SP-
Idioma: dc.languageen-
Relação: dc.relationMRS Advances-
???dc.source???: dc.sourceScopus-
Título: dc.titleInterfacial properties of composites based on h-BN and c-BN as a function of temperature: A molecular dynamics study-
Tipo de arquivo: dc.typelivro digital-
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