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Abstract:
18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.

Keywords:
Graphdiyne, N-Graphdiyne, Hydrogen functionalization, Molecular dynamics simulation

Abstract:
After the synthetization of graphene, various carbon allotropes with remarkable applications have emerged in
the material science. Net Y, closely related to Net C, is a novel carbon allotrope with exceptional properties. This study employs the molecular dynamics simulation to predict key mechanical characters of Net Y subjected to a uniaxial tension, including the failure strain as well as stress, Young’s modulus, and strain energy. A detailed tension distribution analysis is provided to explore its mechanical behavior further. The numerical results reveal that the defect density and temperature gradients significantly influence the mechanical performance of Net Y.
The nanosheet exhibits over twice the failure stress and 1.5 times the failure strain along with the X direction
than the initial failure stress and strain observed along with the Y direction. Also, it is demonstrated that the ultimate failure stress as well as strain along with the Y direction are more significant due to a substantial failure region in the associated stress–strain path. Furthermore, it is observed that the Young’s modulus declines consistently allocated to a higher defect density, decreasing by approximately 17 % via increasing the defect density from 0.5 % to 2 % along with the X direction. Moreover, the quantity of strain energy increases with the number of ribbons, reaching 1.58 × 10^(-26) eV and 3.99 × 10^(-26) eV along with the X and Y directions, respectively. The study also emphasizes the importance of defect location and structural stability through the tension distribution analysis.

Keywords:
Carbon allotrope, Net Y, Molecular dynamics simulation, Mechanical properties