STUDY OF THE MECHANICAL PROPERTIES OF THE CARBON NANOTUBES JUNCTIONS USING MOLECULAR DYNAMICS SIMULATIONS

摘要

In this paper, mechanical response of the carbon nanotubes (CNTs) intramolecular junctionsrn(IMJs) under three generic modes of mechanical loadings – tension, compression, and torsionrnhave been studied using classical molecular dynamics (MD) simulations. IMJs have beenrnprepared by connecting two different types of CNTs – armchair and zigzag with the pentagonrnand heptagon rings. In the MD simulations, velocity-Verlet algorithm has been used to solve thernNewtonian equation of motion and the Brenner potential has been used to model the carbon-rncarbon interaction in the CNT. Simulation results show that presence of the pentagon-heptagonrnrings in the IMJs has significant effect on the stiffness, failure load, and failure strain of thernIMJs. Moreover, there is no significant difference in the damage modes of failure of the IMJsrncompared to its constituent isolated CNTs at different loading conditions.