Molecular Dynamics Simulation of Indentation with Diamond Nanoball on Silicon Functionalized Graphene

The indentation with a diamond nanoball on a silicon-functionalized monolayer graphene was mathematically modeled, theoretically analyzed in molecular dynamics, and numerically simulated with LAMMPS software and with Tersoff Lennard-Jones potentials based on the velocity calculation in Verlettime stepping algorithm.The elasticity modulus and the strength of the silicon functionalized monolayer graphene were calculated by least squares fitting of the simulated typical force displacement curve.The simulated results with the newly-developed molecular dynamics model were in good agreement with those reported in literature.In addition, the molecular dynamics model of a silicon functionalized bilayer graphene in nano-indentation was proposed; the elasticity modulus and strength of the bilayer with an atomic Si/C of 0.65% were 0.98 TPa and 247.33 GPa, respectively, via the same molecular dynamics simulation.