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Título : On the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes : a reactive molecular dynamics study
Autor : 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
metadata.dc.identifier.orcid: https://orcid.org/0000-0001-9058-510X
https://orcid.org/0000-0002-3941-2382
https://orcid.org/0000-0003-1101-3029
https://orcid.org/0000-0003-1804-3650
https://orcid.org/0000-0002-3003-3458
https://orcid.org/0000-0001-7468-2946
Assunto:: Dichalcogenetos de metais de transição
TMDs à base de molibdênio
Propriedades elásticas
Fraturas
Dinâmica molecular
Fecha de publicación : nov-2020
Editorial : MDPI
Citación : 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.
Abstract: 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).
Licença:: © 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/).
DOI: https://doi.org/10.3390/condmat5040073
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