The role of topological defects on the mechanical properties of single-walled carbon nanotubes

Autor(es)

Damasceno, Daniela A. ^[1] ; Miranda, Caetano R. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, Rua Matao, Travessa R 187, Cidade Univ, BR-05508090 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: PHILOSOPHICAL MAGAZINE; v. 102, n. 3 OCT 2021.
• Citações Web of Science: 0

Resumo

Carbon nanotubes (CNTs) are among the most employed nanomaterials in developing new technologies. Their applicability requires a fundamental understanding of the chirality and defect effects on the mechanical properties. In this study, molecular dynamics (MD) simulations were performed to investigate the mechanical response of defective single-walled carbon nanotubes (SWCNTs) under tension loading. The Stones-Wales, monovacancy, and the divacancy reconstructions (585, 555777, and 555567777) defects were considered. In addition, we investigated the influence of the adaptive intermolecular reactive bond order (AIREBO) potential cut-off radii on the defect formation energy of SWCNTs. Our results reveal that the tensile strength properties are notably dependent on the chirality and defect configurations at strains over 8%. Energetically favourable defects have a high impact on the mechanical response of SWCNTs. A combination of certain defects may lead the control on the fracture pattern of the SWCNTs, which can significantly contribute to the designing of innovative nanostructures with tailored properties. (AU)

• Processo FAPESP: 20/01558-9 - Design computacional de nanomateriais para separação do gás natural
• Beneficiário: Daniela Andrade Damasceno
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 14/50279-4 - Brasil Research Centre for Gas Innovation
• Beneficiário: Julio Romano Meneghini
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia
• Processo FAPESP: 20/15230-5 - Centro de Pesquisa e Inovação de Gases de Efeito Estufa - RCG2I
• Beneficiário: Julio Romano Meneghini
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia