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Atomistic Studies on Tensile Mechanics of BN Nanotubes in the Presence of Defects

MEMS & Microsensors Group, CSIR-Central Electronics Engineering Research Institute, Pilani 333031, India

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Rajib Chowdhury

Department of Civil Engineering, and Center of Nanotechnology, Indian Institute of Technology Roorkee, Roorkee 247667, India

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Department of Metallurgical & Materials Engineering and Center of Nanotechnology, Indian Institute of Technology Roorkee, Roorkee 247667, India

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Bristol Center for Nanoscience and Quantum Information (NSQI), University of Bristol, Bristol BS8 1TR, UK

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https://doi.org/10.1142/S0219581X14500057Cited by:9 (Source: Crossref)

Abstract

Boron nitride nanotubes (BNNTs) are of immense importance due to their many interesting functional features, notably biocompatibility and piezoelectricity and dominant mechanical strength as compared to carbon nanotubes (CNTs). The reliable implementation of these structures in an application is inherently related to its mechanical characteristics under external loads. The presence of defects in these structures severely affects the tensile properties. The effect of presence of point, line and Stone–Wales (SW) defects on the tensile behavior of BNNTs is systematically investigated by applying reactive force fields in molecular dynamics (MD) framework. Reactive force fields effectively describe the bond breaking and bond forming mechanism for BNNTs that are important for a practical situation. The Young's modulus of single-walled (10,0) BNNTs of length 100 nm has been found to be nearly 1.098 TPa, in good agreement with the available reports. The presence of defects has been shown to significantly reduce the tensile strength of the tube, while the number and separation of the defects effectively contribute to the percentage reduction. In addition, the effect of tube diameter and also the initial temperature are observed to strongly influence the tensile characteristics of BNNTs, indicating increased auxetic behavior than CNTs.

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Vol. 13, No. 01

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History

Received 4 January 2014

Accepted 9 February 2014

Published: 21 March 2014

Keywords