Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Abstract

The mechanical behavior of different types of single-walled and double-walled MoS2 nanotubes when subjected to external compressive, tensile, and torsional loading is investigated using classical molecular dynamics simulations. The forces on the atoms are determined using a reactive empirical bond-order potential parameterized for Mo-S systems. The simulations report on the elastic properties of the different MoS2 nanotube systems as well as the interrelationships between the buckling behavior and the structural parameters of the nanotubes, such as length, diameter, chirality, and number of walls. The simulations predict that the most important factor influencing mechanical response is the number of walls present and, to a lesser extent, the diameters of the nanotubes, with the other structural parameters predicted to have little effect on the results over the range investigated. These findings are consistent with reported density functional theory calculations and experimental data for WS2 and MoS2 nanotubes.