Exploring the mechanical behaviour of R12-graphene nanotubes: Insights from molecular dynamics

XH Yang, PHYSICA B-CONDENSED MATTER, 713, 417335 (2025).

DOI: 10.1016/j.physb.2025.417335

The mechanical properties of R12-graphene nanotubes (GNTs) are systematically investigated using non-equilibrium molecular dynamics (NEMD) simulations, focusing on the effects of dimensions (radius and length), temperature, vacancy defect concentration, and the number of walls. The results reveal significant anisotropic behavior, with the zigzag configuration consistently demonstrating superior mechanical properties compared to the armchair configuration. The armchair configuration is found to be more sensitive to changes in geometric and environmental factors. Among the mechanical properties, toughness is identified as the most sensitive to variations in these factors. The radius of the nanotube has a pronounced positive effect on mechanical properties, while increases in length, temperature, vacancy defects, and the number of walls lead to a decline in performance. The number of walls, though influential, has a relatively smaller impact due to the dominance of weaker interlayer van der Waals interactions over intralayer covalent bonds as the number of walls increases.

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