Title: A molecular dynamics study of the variations in the elastic properties of single-walled carbon nanotubes with tube radius, length and chirality

Authors: Nabila Tahreen; A.K.M. Masud

Addresses: Department of Industrial and Production Engineering, Bangladesh University of Engineering and Technology (BUET), Dhaka-1000, Bangladesh. ' Department of Industrial and Production Engineering, Bangladesh University of Engineering and Technology (BUET), Dhaka-1000, Bangladesh

Abstract: Carbon nanotube (CNT) is promising to revolutionise several fields in material science and is a major component of nanotechnology. In this study, molecular dynamics simulation is used to investigate the elastic properties of single-walled carbon nanotubes. Comprehensive numerical calculations are carried out for different armchair and zigzag carbon nanotubes with various geometric dimensions to assess the effects of tube radius, tube length and tube chirality on the elastic properties of single-walled carbon nanotubes (SWCNTs). The results show that, the axial Young's modulus of both armchair and zigzag SWCNTs decreases with increasing tube radius which is also in good agreement with experimental observation. The results also reveal that, the value of the axial Young's modulus of the SWCNTs is independent of the tube length and tube chirality.

Keywords: carbon nanotubes; single-walled CNT; molecular dynamics; simulation; elastic constant; Young's modulus; COMPASS force-field; nanotechnology; tube radius; tube length; tube chirality.

DOI: 10.1504/IJNBM.2012.048214

International Journal of Nano and Biomaterials, 2012 Vol.4 No.1, pp.21 - 32

Received: 12 Dec 2011
Accepted: 05 Feb 2012
Published online: 30 Sep 2014 *

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