Energy corrugation in atomic-scale friction on graphite revisited by molecular dynamics simulations

Although atomic stick–slip friction has been extensively studied since its first demonstration on graphite, the physical understanding of this dissipation-dominated phenomenon is still very limited. In this work, we perform molecular dynamics (MD) simulations to study the frictional behavior of a diamond tip sliding over a graphite surface. In contrast to the common wisdom, our MD results suggest that the energy barrier associated lateral sliding (known as energy corrugation) comes not only from interaction between the tip and the top layer of graphite but also from interactions among the deformed atomic layers of graphite. Due to the competition of these two subentries, friction on graphite can be tuned by controlling the relative adhesion of different interfaces. For relatively low tip-graphite adhesion, friction behaves normally and increases with increasing normal load. However, for relatively high tip-graphite adhesion, friction increases unusually with decreasing normal load leading to an effectively negative coefficient of friction, which is consistent with the recent experimental observations on chemically modified graphite. Our results provide a new insight into the physical origins of energy corrugation in atomic scale friction.