Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane

Autor: Fonseca, Alexandre Fontes da, 1973, Galvão, Douglas Soares, 1961
Přispěvatelé: UNIVERSIDADE ESTADUAL DE CAMPINAS
Rok vydání: 2021
Předmět:
Zdroj: Repositório Institucional da Unicamp
Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMP
Repositório da Produção Científica e Intelectual da Unicamp
Popis: Agradecimentos: This work was supported in part by the Brazilian Agencies CAPES, CNPq and FAPESP. J.M.S and D.S.G. thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the São Paulo Research Foundation (FAPESP)/CEPID grant #2013/08293-7. A.L.A acknowledges CENAPAD-SP for computer time and the Brazilian agencies CNPq (grants 427175/2016-0 and 313845/2018-2) for financial support. E.C.G. acknowledges support from CNPq (Process No. 307927/2017-2 and Process No. 429785/2018-6) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) through the Science Without Borders program (Project Number A085/2013). A.F.F. is a fellow of the Brazilian Agency CNPq (#311587/2018-6) and acknowledges support from FAPESP grant #2018/02992-4. AGSF thank CNPq (Grant 309309/2017-4) and CAPES-Procad (88887-124162/2014-00). The authors J.M.S, A.L.A and E.C.G thank the Laboratório de Simulação Computacional Cajuína (LSCC) at Universidade Federal do Piauí for computational support. The authors J.M.S, A.L.A., E.C.G., and A.G.S.F. acknowledge support from PROCAD 2013/CAPES program Abstract: Recently, a new two-dimensional carbon allotrope called Penta-graphene membrane was proposed. The Pentagraphene membrane exhibits interesting mechanical and electronic properties, including typical band gap values of semiconducting materials. Penta-graphene has a Cairo-tiling-like 2D lattice of non coplanar pentagons and its mechanical properties still have not been fully investigated. In this work, we combined reactive molecular dynamics (MD) simulations and density functional theory (DFT) calculations to investigate the mechanical properties and fracture patterns of Penta-graphene membranes under tensile stress. We show that Penta-graphene membranes can hold up to 20% of strain and that fracture occurs only after substantial dynamical bond breaking and the formation of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain behavior was observed to follow two regimes, one exhibiting linear elasticity followed by a plastic one, involving carbon atom re-hybridization with the formation of carbon rings and chains COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP Fechado
Databáze: OpenAIRE
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