Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication

Graphene on polycrystalline surfaces, such as stainless steel, exhibits frictional strengthening properties during nanofriction. The adsorption state of graphene is directly related to the nanofriction behavior, and graphene’s adsorption state is affected by substrate grain boundaries. However, the mechanism of the influence of the substrate grain boundaries on the adsorption state of graphene is not clear. Herein, the adsorption states of graphene on different stainless-steel grain boundary surfaces are analyzed, and the mechanism of the substrate grain boundaries regulating the surface graphene bulge is revealed. The notion that graphene bulges are related to the type of substrate grain boundaries has been confirmed. Moreover, we demonstrate that the difference in the crystal surfaces on both sides of the grain boundaries and the gradient of adsorption energy are the key factors regulating the graphene bulge. Graphene bulging can only be caused by the existence of crystal surface differences in the grain boundary structure; therefore, the tilt grain boundaries are unable to cause graphene bulging. In addition, the adsorption energy distribution within the grain boundary will also influence graphene bulging if there is a grain surface difference in the grain boundary structure. When the direction of the adsorption energy gradient is perpendicular to the grain boundary, such a grain boundary structure favors the appearance of graphene bulges. In contrast, graphene bulging is suppressed when the direction of the adsorption energy gradient is parallel to the grain boundary. It provides a theoretical basis for explaining graphene’s nanofriction on polycrystalline substrates such as stainless steel. It is important for the use of graphene for the nano-lubrication of stainless-steel components in microelectromechanical systems.