Mechanical properties of single-walled penta-graphene-based nanotubes : a DFT and Classical molecular dynamics study

Autor: Fonseca, Alexandre Fontes da, 1973, Coluci, Vitor Rafael, 1976, Galvão, Douglas Soares, 1961
Přispěvatelé: UNIVERSIDADE ESTADUAL DE CAMPINAS
Rok vydání: 2021
Předmět:
Zdroj: Repositório da Produção Científica e Intelectual da Unicamp
Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMP
Repositório Institucional 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. J.M.S acknowledges CENAPAD-SP (Centro Nacional de Alto Desenpenho em São Paulo – Universidade Estadual de Campinas – UNICAMP) for computational support process (proj842). A.F.F. is a fellow of the Brazilian Agency CNPq (311587/2018-6) and acknowledges support from FAPESP grants 2018/02992-4 and 2020/02044-9. V.R.C. acknowledges the financial support of FAPESP (Grant ). 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. ) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) through the Science Without Borders program (Project Number ). The authors J.M.S, A.L.A. and E.C.G. acknowledge support from PROCAD 2013/CAPES program. 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 Abstract: Membranes of carbon allotropes comprised solely of densely packed pentagonal rings, known as penta-graphene, exhibit negative Poisson's ratio (auxetic behavior) and a bandgap of 3.2 eV. In this work, we investigated the structural stability, mechanical and fracture properties of nanotubes formed by rolling up penta-graphene membranes, the so-called penta-graphene nanotubes (PGNTs). Single-walled PGNT of three distinct configurations: (n, 0), and two types of (n, n) (here called alpha and beta) were studied combining first-principles calculations and reactive molecular dynamics simulations. Our results showed Young's modulus values of 680-800 GPa, critical strain of 18-21%, ultimate tensile stress of 85-110 GPa, and Poisson's ratio values ranging from -0.05 to -0.30 (auxetic behavior). During stretching at room temperature, we observed a transition from beta-(n, n) to alpha-(n, n) PGNT near the critical strain. Fracture of PGNTs starts at the bonds that are mostly aligned to the stretching direction and after nanotube radial collapse 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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