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Reactive Force Field Studies of Large-Deformation of Hybrid Carbon Nanotube-Metal Nanowires

Published online by Cambridge University Press:  01 February 2011

Xin Wang ,
Ryan King  and
Markus J. Buehler
Xin Wang
Affiliation:
xin@MIT.EDU, Massachusetts Institute of Technology, Mechanical Engineering, 77 Mass Ave, Cambridge MA 02139, United States
Ryan King
Affiliation:
king@MIT.EDU, Massachusetts Institute of Technology, Mechanical Engineering, 77 Mass Ave, Cambridge, MA, 02139, United States
Markus J. Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, Civil and Environmental Engineering, 77 Mass Ave, 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. We also report preliminary results of straining hybrid CNTs embedding a nickel nanowire.

Keywords

Cnanostructurefracture
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 963: Symposium Q – Nanowires and Carbon Nanotubes – Science and Applications , 2006 , 0963-Q22-04
Copyright
Copyright © Materials Research Society 2007

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