Título:	On the elastic properties and fracture patterns of MoX2 (X = S, Se, Te) membranes : a reactive molecular dynamics study
Autor(es):	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
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
Data de publicação:	Nov-2020
Editora:	MDPI
Referência:	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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