Studies of Size Effects on Carbon Nanotubes' Mechanical Properties by Using Different Potential Functions

Abstract

We use molecular mechanics calculations to study size effects on mechanical properties of carbon nanotubes. Both single‐walled nanotubes (SWNTs) and multi‐walled nanotubes (MWNTs) are considered. The size‐dependent Young's modulus decreases with the increasing tube diameter for a reactive empirical bond order (REBO) potential function. However, we observe a contrary trend if we use other potential functions such as the modified Morse potential function and the universal force field (UFF). Such confliction is only obtained for small tubes within cutoff diameters (3 nm for REBO and 1.5 nm for others). In light of these predictions, Young's moduli of large nanotubes concur with experimental results for all the potential functions. No matter which potential function is used, the Poisson's ratio decreases with the increasing tube diameter. We also study the chirality effects on mechanical properties of SWNTs. We find that the Young's moduli are insensitive to the chirality of nanotubes. The chirality effect on the Poisson's ratio is significant for the UFF but not the REBO or modified Morse potential functions.