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Role of interlayer interaction in the mechanical properties of a multi- walled carbon nanotube and a single-walled carbon nanotube bundle

K. Talukdar, A.K. Mitra
National Institute of Technology Durgapur, IN

Keywords: CNT bundle, MWCNT, mechanical property, MD simulation


Molecular dynamics simulation is performed on a SWCNT bundle made up of four (5, 5) SWCNTs and on an armchair MWCNT taking Brenner’s 2nd generation reactive empirical bond order potential. The interlayer interaction in the SWCNT bundle or the MWCNT is modeled by Lennard-Jones potential.Different effects of interlayer interaction are observed for the two cases. Highest tensile strength of 196.3 TPa is observed for a single (5, 5) SWCNT which decreases both for MWCNT (170.8 GPa without defect) and SWCNT bundle (106.8 GPa without defect). The failure strain decreases in both the cases. Minimum failure strain of 16% is obtained for a bundle with several SW defects. The perfect 4-walled MWCNT exhibits greater compressive stress (111.4 GPa) than that of a perfect SWCNT (73.7 GPa). But the bundle with defects shows the lowest compressive stress of 60 GPa. The Young’s modulus of the MWCNT is greater than that of a SWCNT but less than that of the bundles. The average value of the Young’s modulus is in agreement with the experimental observations.
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