Analysis of temperature, helicity and size effect on the mechanical properties of carbon nanotubes using molecular dynamics simulation

Abstract

In this work, the effects of temperature, helicity and size on the mechanical properties of single walled carbon nano-tubes under tensile loading are investigated by molecular dynamics simulations. Tensile failure of the single walled carbon nanotube with different helicity and size has been carried out over a wide temperature range. Helicity and tube diameter effects from low temperature 10 K to very high temperature up to 2200 K are investigated that are yet to be fully explored by experiments. Simulation results reveal that tensile failure is found to be strongly dependent on temperature. Majority of the studied mechanical properties deteriorates with increasing temperature. Zigzag tube offer highest tensile modulus and lowest tensile failure stress and strain over complete temperature range. Simulation results show that zigzag tubes show the clear pattern of increase in failure strain and failure stress with increase in tube’s diameter but decreases with increase in temperature. Whereas zigzag tube’s tensile modulus decreases with tube’s diameter below transition temperature and increases above that. Failure strain and failure stress for armchair tube comes out to be independent of tube’s diameter.