Interatomic potentials for graphene reinforced metal composites: Optimal choice

Abstract

Graphene reinforced metal matrix composites represent a promising class of materials for high-strength surface coatings because of their high strength and ductility. This study reports the application of different interatomic potentials to correctly describe the interaction between graphene and metals (Al, Cu, Ni, and Ti) by molecular dynamics. Both simple pair potentials, such as Lennard-Jones and Morse, and many-body potentials, such as bond order potential are applied for the simulation of a graphene/metal system at room temperature. Three different structures are considered: (i) graphene interacting with one metal atom; (ii) graphene interacting with a metal nanoparticle, and (iii) three-dimensional graphene network filled with metal nanoparticles. We first determine the potential energy that any graphene/metal system can reach during exposure at 300 K; then, we analyze the interaction dynamics for all considered systems and all potentials. A considerable difference in the interaction between metal nanoparticles with planar and folded graphene was found. For graphene/Ni, graphene/Cu, and graphene/Ti, the Lennard-Jones and Morse potentials provide accurate energetic and structural properties of the studied structures; they also describe interaction in the graphene/metal system in a similar way, at variance with bond-order potential. For graphene/Al, the Tersoff and Morse potentials describe the interaction better than Lennard-Jones. For the simulation of graphene/Me system, the optimal choice of the potential for different structures is of crucial importance. The presented analysis of the interatomic potentials appears to be promising for realistic and accurate simulations of graphene reinforced metal composites.