Geometry‐Dependent Nonlinear Decrease of the Effective Young's Modulus of Single‐walled Carbon Nanotubes Submitted to Large Tensile Loadings

Abstract

In this study, we use molecular simulations based on the AIREBO potential function to find new results on the effective Young's modulus of single‐walled carbon nanotubes. For large tensile loadings, this effective Young's modulus is found to decrease significantly down to only 45% of its initial value, with a decrease rate which is found, here, to be nonlinear. The dependence with radius or chiral angle of this nonlinear decrease rate is studied.

For all the tubes tested, we also find values of the initial Young's modulus in good agreement with those of previous studies, and a linear increase of the tubes' surface area for large axial deformations.

Keywords:

• Nanotubes
• Mechanical properties
• Elasticity
• Fracture

ACKNOWLEDGMENTS

Prof. J.‐M. Vigoureux, Dr. P. Hoang, Dr. S. Picaud, Prof. C. Girardet and F. Moulin are gratefully thanked for fruitful discussions. This work was done as part of the CNRS GDR‐E 2756. Z. W. acknowledges the support received from the region of Franche‐Comté (grants Nb 051129–91 and 060914–10).