On the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes : a reactive molecular dynamics study

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Autor(es): dc.creatorPereira Júnior, Marcelo Lopes-
Autor(es): dc.creatorAraújo, Cícera Maria Viana de-
Autor(es): dc.creatorSousa, José Moreira de-
Autor(es): dc.creatorSousa Júnior, Rafael Timóteo de-
Autor(es): dc.creatorRoncaratti Júnior, Luiz Fernando-
Autor(es): dc.creatorGiozza, William Ferreira-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2024-07-24T12:26:23Z-
Data de disponibilização: dc.date.available2024-07-24T12:26:23Z-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2020-10-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41111-
Fonte completa do material: dc.identifierhttps://doi.org/10.3390/condmat5040073-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-9058-510X-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-3941-2382-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0003-1101-3029-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0003-1804-3650-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-3003-3458-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-7468-2946-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/830088-
Descrição: dc.descriptionWe carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X = S, Se, Te) membranes, in their 2H and 1T phases, within the framework of the Stillinger–Weber potential. Results showed that the fracture mechanism of these membranes occurs through a fast crack propagation followed by their abrupt rupture into moieties. As a general trend, the translated arrangement of the chalcogen atoms in the 1T phase contributes to diminishing their structural stability when contrasted with the 2H one. Among the TMDs studied here, 2H-MoSe2 has a higher tensile strength (25.98 GPa).-
Formato: dc.formatapplication/pdf-
Publicador: dc.publisherMDPI-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rights© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).-
Palavras-chave: dc.subjectDichalcogenetos de metais de transição-
Palavras-chave: dc.subjectTMDs à base de molibdênio-
Palavras-chave: dc.subjectPropriedades elásticas-
Palavras-chave: dc.subjectFraturas-
Palavras-chave: dc.subjectDinâmica molecular-
Título: dc.titleOn the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes : a reactive molecular dynamics study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional – UNB (old)

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