https://doi.org/10.1140/epjp/s13360-025-06023-7
Regular Article
Characterization of the mechanical properties of N-triphenylene nanosheet under atomistic defect and thermal gradient by molecular dynamics simulations
Faculty of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran
a
r_ansari@guilan.ac.ir
b
meghbalianarani@gmail.com
Received:
20
October
2024
Accepted:
13
January
2025
Published online:
29
January
2025
Carbon–nitrogen nanostructures are promising candidates for various technologies due to their unique behavior and potential applications, motivating extensive experimental and theoretical research. N-triphenylene-Graphdiyne (N-TPG) is a carbon–nitrogen nanostructure derived by doping nitrogen atoms into the Graphdiyne family. This work investigates the mechanical properties of N-TPG under tensile stress using molecular dynamics simulations. Initially, the tension distribution and failure locations are discussed, followed by an exploration of N-TPG's behavior under different temperature gradients. The study also introduces defect density in the structure to obtain more realistic properties. Finally, the investigation extends to nanoribbons to explore the effect of size. Young's modulus, ultimate stress, ultimate strain, and tensile toughness are reported under tensile stress. Results show that these properties decrease as the temperature increases in both the X and Y directions and as defect density increases. Young's modulus is about 16% larger in the X direction than in the Y direction at 300K, and the ultimate stress decreases by about 18% and 4% in uniaxial directions with increasing nanosheet dimensions.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.