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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Damasceno, Daniela A. [1] ; Miranda, Caetano R. [1]
Total Authors: 2
Affiliation:
[1] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, Rua Matao, Travessa R 187, Cidade Univ, BR-05508090 Sao Paulo, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: PHILOSOPHICAL MAGAZINE; v. 102, n. 3 OCT 2021.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 20/01558-9 - Computational design of natural gas separation nanomaterials
Grantee:Daniela Andrade Damasceno
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 14/50279-4 - Brasil Research Centre for Gas Innovation
Grantee:Julio Romano Meneghini
Support Opportunities: Research Grants - Research Centers in Engineering Program
FAPESP's process: 20/15230-5 - Research Centre for Greenhouse Gas Innovation - RCG2I
Grantee:Julio Romano Meneghini
Support Opportunities: Research Grants - Research Centers in Engineering Program