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Atomistic Modeling of Elasticity and Fracture of a (10,10) Single Wall Carbon Nanotube

Published online by Cambridge University Press:  01 February 2011

Ryan King  and
Markus J Buehler
Ryan King
Affiliation:
rking@MIT.EDU, Massachusetts Institute of Technology, Department of Mechanical Engineering, 77 Mass. Ave, Cambridge, 02139, United States
Markus J Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, Department of Civil and Environmental Engineering, 77 Mass. Ave, Room 1-272, Cambridge, MA, 02139, United States
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Abstract

We use the ReaxFF reactive force field to model extreme tensile deformation of a (10,10) armchair carbon nanotube. The ReaxFF force field has been developed based on DFT quantum mechanical calculations without any empirical parameters (Duin et al., 2001). We report an analysis of the stress-strain relationship for the elastic and plastic regime, including a description of the microscopic fracture mechanisms. We find Young's modulus to be around 1 TPa, close to experimental values. Our modeling yields a fracture tensile strain of approximately 30%, with a maximum tensile stress of approximately 300 GPa. Fracture of the CNT originates from formation of 5-7 Stone-Wales-like defects, leading to formation of micro-cracks.

Keywords

Cnanostructurefracture
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 924: Symposium Z – Mechanics of Nanoscale Materials and Devices , 2006 , 0924-Z05-02
Copyright
Copyright © Materials Research Society 2006

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