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CARBON NANOTUBES

The Unravelling of Open-Ended Single Walled Carbon Nanotubes Using Molecular Dynamics Simulations

[+] Author and Article Information
Tarek Ragab

Electronic Packaging Laboratory, Department of Civil, Structural and Environmental Engineering, State University of New York at Buffalo, Buffalo, New York 14260; Faculty of Engineering, Alexandria University, Egypt 21526; Nanotechnology Research Laboratory,  University of Tabuk, Saudi Arabia 71491

Cemal Basaran1

Electronic Packaging Laboratory, Department of Civil, Structural and Environmental Engineering,  State University of New York at Buffalo, Buffalo, New York 14260cjb@buffalo.edu

1

Corresponding author.

J. Electron. Packag 133(2), 020903 (Jun 07, 2011) (7 pages) doi:10.1115/1.4003866 History: Received April 13, 2010; Revised February 10, 2011; Published June 07, 2011; Online June 07, 2011

The unravelling of (10, 10) and (18, 0) single-walled carbon nanotubes (SWCNTs) is simulated using molecular dynamics simulations at different temperatures. Two different schemes are proposed to simulate the unravelling; completely restraining the last atom in the chain and only restraining it in the axial direction. The forces on the terminal atom in the unravelled chain in the axial and radial directions are reported till the separation of the atomic chain from the carbon nanotube structure. The force-displacement relation for a chain structure at different temperatures is calculated and is compared to the unravelling forces. The axial stresses in the body of the carbon nanotube are calculated and are compared to the failure stresses of that specific nanotube. Results show that the scheme used to unravel the nanotube and the temperature can only effect the duration needed before the separation of some or all of the atomic chain from the nanotube, but does not affect the unravelling forces. The separation of the atomic chain from the nanotube is mainly due to the impulsive excessive stresses in the chain due to the addition of a new atom and rarely due to the steady stresses in the chain. From the simulations, it is clear that the separation of the chain will eventually happen due to the closing structure occurring at the end of the nanotube that would not be possible in multiwalled nanotubes.

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Copyright © 2011 by American Society of Mechanical Engineers
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Figures

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Figure 1

Illustration of the carbon chain model

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Figure 2

Force-strain relation for a single carbon atomic chain at (a) 300 K and (b) at 1200 K

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Figure 3

Force-displacement diagram for (10, 10) CNTs at different temperatures using the restrained scheme

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Figure 4

The axial stresses at the fixed end of the (10, 10) CNT at 300 K

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Figure 5

The general steps of unraveling in SWCNTs

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Figure 6

Force-displacement diagram for (18, 0) CNTs at different temperatures using the restrained scheme

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Figure 7

Force-displacement diagram for (10, 10) CNTs at different temperatures using the unrestrained scheme

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Figure 8

Force-displacement diagram for (18, 0) CNTs at different temperatures using the unrestrained scheme

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