https://doi.org/10.1140/epjp/s13360-023-04104-z
Regular Article
Atomistic insights into the fracture mechanisms of Stone–Wales-defected CNTs under transversely isotropic loading
1
Applied and Theoretical Mechanics (ATOM) Laboratory, Department of Mechanical Engineering, Indian Institute of Technology Indore, 453552, Simrol, Indore, India
2
Government College of Engineering and Research, Avasari Khurd, Ambegaon, India
3
Department of Materials Engineering, Indian Institute of Science, 560012, Bengaluru, Karnataka, India
Received:
8
January
2023
Accepted:
15
May
2023
Published online:
23
May
2023
The fracture mechanics and transversely isotropic elastic characteristics of carbon nanotubes (CNTs) incorporating the Stone–Wales (SW) defect were investigated using the molecular dynamics simulation with Adaptive Intermolecular Reactive Empirical Bond Order force fields. To accomplish this, the CNTs were subjected to uniaxial tension, torsion, in-plane shear, and in-plane biaxial tension. The effects of chirality and defect orientations throughout the length and circumference of CNTs were extensively evaluated. The bonds failure mechanism was used to elaborate the fracture process of both pristine and SW-defected CNTs under each loading condition. Our analysis demonstrated that the elastic constants, except for the longitudinal shear modulus, decrease very little with SW defects, and the orientation of SW defects negligibly alters the elastic properties of CNTs, but it affects the critical stress and strain. This is due to the difference in the failure mechanism. The plane-strain bulk and in-plane shear moduli and Young's modulus are reduced by about 1–4% and the shear moduli by 28% upon incorporating SW defects in the CNTs. Due to the widespread utilization of CNTs in a multitude of applications, including mechanical and electronic devices, energy storage systems, advanced polymer nanocomposites, and so on, our study emphasizes the crucial role of SW defects in influencing the elastic characteristics and fracture behavior of CNTs.
Saurabh Mishra, P. P. Maware, Vijay Choyal contributed equally to this work.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-04104-z.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
