Mechanical properties of trigraphene nanosheets: Dimension, temperature, defects, and multi-layer effects in armchair and zigzag configurations

W Li and L Su, DIAMOND AND RELATED MATERIALS, 159, 112843 (2025).

DOI: 10.1016/j.diamond.2025.112843

This study investigates the mechanical properties of trigraphene nanosheets, including Young's modulus, ultimate stress, toughness, and fracture behavior, using non-equilibrium molecular dynamics (NEMD) simulations. The effects of side length, temperature, vacancy defects, and the number of layers are systematically analyzed based on stress- strain curves. Results reveal strong anisotropic behavior, with armchair configurations consistently exhibiting superior mechanical properties compared to zigzag configurations. For instance, Young's modulus decreases by 21.5 % in armchair and 15.8 % in zigzag as side length increases from 50 & Aring; to 150 & Aring;. Temperature significantly degrades mechanical properties, with armchair configurations showing greater sensitivity (44.8 % reduction in modulus and 70.5 % reduction in ultimate stress from 200 K to 1000 K) compared to zigzag (38.4 % and 67.3 %, respectively). Additionally, increasing the number of layers reduces toughness by similar to 27 % for both configurations, attributed to interlayer interactions and van der Waals forces.

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