Study of the Nanomechanics of CNTs under Tension by Molecular Dynamics Simulation Using Different Potentials

Abstract

At four different strain rates, the tensile stress strain relationship of single-walled 12-12 CNT with aspect ratio 9.1 obtained by Rebo potential (Brenner, 1990), Airebo potential (Stuart et al., 2000), and Tersoff potential (Tersoff, 1988) is compared with that of Belytschko et al. (2002) to validate the present model. Five different empirical potentials such as Rebo potential (Brenner, 1990), Rebo potential (Brenner et al., 2002), Inclusion LJ with Rebo potential (Brenner, 1990), Airebo potential (Stuart et al., 2000), and Tersoff potential (Tersoff, 1988) are used to simulate CNT subjected to axial tension differing its geometry at high strain rate. In Rebo potential (Mashreghi and Moshksar, 2010) only bond-order term is used and in Rebo potential (Brenner et al., 2002) torsional term is included with the bond-order term. At high strain rate the obtained stress strain relationships of CNTs subjected to axial tension differing its geometries using five different potentials are compared with the published results and from the comparison of the results, the drawback of the published results and limitations of different potentials are evaluated and the appropriate potential is selected which is the best among all other potentials to study the elastic, elastic-plastic properties of different types of CNTs. The present study will help a new direction to get reliable elastic, elastic-plastic properties of CNTs at different strain rates. Effects of long range Van der Waals interaction and torsion affect the elastic, elastic-plastic properties of CNTs and why these two effects are really needed to consider in bond-order Rebo potential (Brenner, 1990) to get reliable elastic, elastic-plastic properties of CNTs is also discussed. Effects of length-to-diameter ratio, layering of CNTs, and different empirical potentials on the elastic, elastic-plastic properties of CNTs are discussed in graphical and tabular forms with published results as a comparative manner to understand the nanomechanics of CNTs under tension using molecular dynamics simulation.