Thermomechanical properties of R12-graphene nanosheet using molecular dynamics simulation

HS Wang and WT Xu and XH Han, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 766 (2025).

DOI: 10.1140/epjp/s13360-025-06661-x

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 approximate to 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 & Aring; size range.

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