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

Pereira Júnior, Marcelo Lopes; Araújo, Cícera Maria Viana de; Sousa, José Moreira de; Sousa Júnior, Rafael Timóteo de; Roncaratti Júnior, Luiz Fernando; Giozza, William Ferreira; Ribeiro Júnior, Luiz Antônio

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Élément Dublin Core	Valeur	Langue
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Araújo, Cícera Maria Viana de	-
dc.contributor.author	Sousa, José Moreira de	-
dc.contributor.author	Sousa Júnior, Rafael Timóteo de	-
dc.contributor.author	Roncaratti Júnior, Luiz Fernando	-
dc.contributor.author	Giozza, William Ferreira	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T21:11:09Z	-
dc.date.available	2021-06-07T21:11:09Z	-
dc.date.issued	2020-11	-
dc.identifier.citation	PEREIRA JÚNIOR, Marcelo Lopes et al. On the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes: a reactive molecular dynamics study. Condensed Matter, v. 5, n. 4, 73, 2020. DOI: https://doi.org/10.3390/condmat5040073. Disponível em: https://www.mdpi.com/2410-3896/5/4/73. Acesso em: 07 jun. 2021.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41111	-
dc.language.iso	Inglês	pt_BR
dc.publisher	MDPI	pt_BR
dc.rights	Acesso Aberto	pt_BR
dc.title	On the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes : a reactive molecular dynamics study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Dichalcogenetos de metais de transição	pt_BR
dc.subject.keyword	TMDs à base de molibdênio	pt_BR
dc.subject.keyword	Propriedades elásticas	pt_BR
dc.subject.keyword	Fraturas	pt_BR
dc.subject.keyword	Dinâmica molecular	pt_BR
dc.rights.license	© 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/).	pt_BR
dc.identifier.doi	https://doi.org/10.3390/condmat5040073	pt_BR
dc.description.abstract1	We 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).	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-9058-510X	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-3941-2382	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-1101-3029	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-1804-3650	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-3003-3458	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-7468-2946	pt_BR
Collection(s) :	ENE - Artigos publicados em periódicos IF - Artigos publicados em periódicos