Compound influence of topological defects and heteroatomic inclusions on the mechanical properties of SWCNTs

A Roy and KK Gupta and S Naskar and T Mukhopadhyay and S Dey, MATERIALS TODAY COMMUNICATIONS, 26, 102021 (2021).

DOI: 10.1016/j.mtcomm.2021.102021

The utility of carbon nanotubes as the reinforcement agents in polymer and metal matrix composites has opened up a new avenue in the development of novel composite materials with exceptional strength and stiffness to weight ratios. Such exploitation of superior mechanical properties of carbon nanotubes depends on their inherent irregularities and structural integration. The nanotubular structures of carbon are prone to topological defects and heteroatom dopants due to the inevitable complexities in nano-synthesis. The objective of this article is to quantify the compound influence of such inherent structural irregularities (such as single vacancy defects and nanopores) and foreign atom inclusions (such as nitrogen and boron atoms) on the mechanical characteristics (like constitutive relation, fracture strength, failure strain and Young's moduli) of single-walled carbon nanotubes (SWCNT) under various multi-physical influences (such as temperature, strain rate, diameter and chirality) based on molecular dynamics (MD) simulations. The current investigation also includes a detailed analysis on the variation in mechanical characteristics of CNTs under different spatial distributions of defects and doping.

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