https://doi.org/10.1140/epjp/s13360-025-06661-x
Regular Article
Thermomechanical properties of R12-graphene nanosheet using molecular dynamics simulation
1
School of Mechanics and Safety Engineering, Zhengzhou University, 450000, Zhengzhou, Henan, China
2
Luoyang Industrial Technology Research Institute, Zhengzhou University, 450000, Zhengzhou, Henan, China
a
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Received:
12
March
2025
Accepted:
15
July
2025
Published online:
16
August
2025
In this study, the thermomechanical properties of a two-dimensional novel allotrope, the R12-graphene nanosheet, are characterized via nonequilibrium molecular dynamics simulations performed in LAMMPS, employing the AIREBO-M potential to capture both covalent and van der Waals interactions. Key properties, such as Young’s modulus, toughness, and thermal conductivity (TC) coefficient, are examined. The influence of critical parameters, including side lengths, temperature, vacancy defects, and the number of layers, on these thermomechanical properties is systematically analyzed. Based on stress–strain curve analysis, the small variations in elastic modulus, toughness, and TC between armchair and zigzag configurations suggest that R12-graphene nanosheets exhibit nearly isotropic behavior in both mechanical and thermal properties. Toughness is the most sensitive property of R12-graphene nanosheets to dimension, temperature, defects, and layer number, while TC and elastic modulus exhibit moderate to lower sensitivity. Compared to pristine hexagonal graphene, which exhibits a Young’s modulus of ≈1 TPa and in-plane TC of 3000–5000 W m−1 K−1, R12-graphene nanosheets display markedly lower elastic moduli (265–326 GPa) and TC (9.8–11.9 W m−1 K−1) over the 50–150 Å size range.
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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.
