Mechanical properties of 'P-graphene heterostructures and various graphyne lattices via molecular dynamics simulations

MP Tao and XQ Tong and BW Wei, VACUUM, 239, 114347 (2025).

DOI: 10.1016/j.vacuum.2025.114347

This study explores the mechanical properties of multi-layered heterostructure comprising 'P-graphene and various 2D graphyne layers, including graphyne, graphdiyne, and graphtriyne lattices. Several configurations are considered, where 'P-graphene and different graphyne nanolayers are positioned adjacent to one another in combinations ranging from two to five layers. Non-equilibrium molecular dynamics (NEMD) simulations are utilized to examine the effects of defect percentage, dimension, and temperature on the Young's modulus and toughness of these innovative nanostructures. Mechanical properties are derived from the stress-strain curves, and the fracture behavior of these novel multi-layered composites is also investigated. Young's modulus increases slightly with length, with zigzag consistently outperforming armchair. Psi-graphene + graphyne has the highest modulus, 26.56 % higher than Psi-graphene + graphtriyne in zigzag, stabilizing at 1074 GPa as temperature increases. Adding layers boosts modulus by up to 74.5 %, with Psi-graphene enhancing stiffness in symmetric configurations. Zigzag orientation improves load transfer, while toughness decreases with more layers due to interlayer slippage, with graphyne outperforming graphdiyne and graphtriyne.

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