Thermomechanical fracture of fullerene nanosheets based on reactive molecular dynamics simulations

GI Giannopoulos, COMPUTATIONAL MATERIALS SCIENCE, 244, 113242 (2024).

DOI: 10.1016/j.commatsci.2024.113242

The recent experimental achievement of interconnecting fullerenes C60 via covalent bonds to form monolayers has raised the inquiry as to whether these synthesized single-layered polymeric nanosheets of fullerenes demonstrate analogous thermomechanical properties to other two-dimensional carbonaceous nanomaterials. To address this pivotal question, this study conducts several molecular dynamics simulations employing two recently proposed ReaxFF potentials proven to be especially accurate for the simulation of the deformations of graphene- based nanomaterials under different boundary conditions. The aim is the numerical characterization of the thermal expansion response and elastoplastic behaviour of quasi-tetragonal and quasi-hexagonal planar configurations of C60 under a variety of temperature levels. Various anisotropic, temperature-dependent material properties, encompassing coefficient of thermal expansion, melting point, Young's modulus, Poisson's ratio, ultimate tensile strength, ultimate tensile strain, and fracture energy of C60 monolayers are computed and juxtaposed with previously reported findings where possible.

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