Fracture analysis and tensile properties of perfect and defective carbon nanotubes functionalized with carbene using mol
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(2020) 42:450
TECHNICAL PAPER
Fracture analysis and tensile properties of perfect and defective carbon nanotubes functionalized with carbene using molecular dynamics simulations S. Ajori1 · S. H. Boroushak2 · R. Ansari2 Received: 20 May 2020 / Accepted: 27 July 2020 © The Brazilian Society of Mechanical Sciences and Engineering 2020
Abstract In this study, the tensile properties and fracture analysis of functionalized carbon nanotubes (CNTs) with carbene are investigated employing the molecular dynamics simulations. Tensile parameters, i.e., Young’s modulus, ultimate stress, failure strain, and fracture progress, are determined, and the effects of different attachment types, distribution patterns, the weight percentage of functional groups as well as the presence of defect with various defect weights on the aforementioned values are explored. According to the results, the tensile parameters are highly sensitive to the attachment type of carbene. In general, functionalization reduces the value of tensile parameters, especially when the attachment of carbene to base CNT is perpendicular to the loading direction. Compared to the ultimate stress and the failure strain, Young’s modulus is shown to be less affected by functionalization. It is demonstrated that the presence of defect, regardless of functionalization type and distribution pattern, reduces the tensile parameters. This reduction is more pronounced in the case of ultimate stress. Moreover, it is found that the toughness of CNTs reduces by functionalization and the presence of defects. Finally, it is demonstrated that functionalization with carbene and the presence of defects does not have a noticeable effect on the fracture progress of CNTs. Keywords Tensile properties · Fracture · Functionalized carbon nanotubes · Carbene · Vacancy defect · Molecular dynamics simulations
1 Introduction In recent decades, the advancement of experimental and computational methods for investigating nanoscale materials led to a wide inclination in nanotechnology-related research and development on advanced materials and manufacturing technology worldwide [1]. Of the highest interest in the field of nanotechnology are carbon-based nanomaterials especially carbon nanotubes (CNTs). CNTs Technical Editor: João Marciano Laredo dos Reis. * S. Ajori [email protected] * R. Ansari [email protected] 1
Department of Mechanical Engineering, Faculty of Engineering, University of Maragheh, P.O. Box 55136‑553, Maragheh, Iran
Faculty of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran
2
have demonstrated unique physical, chemical, electrical, and mechanical properties [2–9] which made them a promising potential candidate for many novel systems and applications, such as nanoelectromechanical systems (NEMS), reinforced nanocomposites, biomedical treatment and appliance, and biological sensors [10–17]. Currently, three common methods of arc discharge, laser ablation, and chemical vapor deposition are used to synthesize CNTs. Each of the aforemention
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