Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders

Abstract

This study employs Molecular Dynamics (MD) simulations to investigate the mechanical properties of single-layer X-graphene and Y-graphene in both armchair and zigzag configurations, as well as multi-walled nanotubes with varying stacking orders. The nanotubes are constructed using various combinations of armchair and zigzag configurations for the X-graphene and Y-graphene layers, arranged in distinct stacking patterns. Analysis of fracture and stress distribution in the X-graphene and Y-graphene nanotubes indicates a soft mechanical behavior. Additionally, stress–strain curve analysis shows that, within the initial elastic range, the curves coincide, suggesting that nanotube length does not significantly affect behavior in this region. The ultimate stress and strain of the X-graphene and Y-graphene nanotubes decrease with increasing length, while the toughness also diminishes as the length of the nanotubes increases. Notably, for double-walled nanotubes with both layers oriented in the zigzag configuration, the stress–strain response is slightly higher compared to other configurations.