Supplementary material-Graphite_Compression_Potentials.m from Nonlinear compression of graphite: few-layer and bilayer graphene

The interlayer interactions of graphite and bilayer graphene subjected to compression along the c-axis are investigated by employing several interatomic pair potentials for carbon atoms, namely, the Lennard–Jones, Morse and Tang–Toennies potentials. For each of these potentials, the interaction potentials for graphite and bilayer graphene are derived. A comprehensive methodology is developed to obtain the compressive stress–strain curves of these graphene structures. The nonlinear properties attributed to molecular interactions between graphene layers at the nanoscale are analyzed. The results are compared with available experimental data from the literature. It is argued that the findings could provide insights for modelling the multiwalled carbon nanotubes under radial pressure and establish a foundation for future applications in nanocarbon films and reinforcements.