Stiffness and atomic-scale friction in superlubricant MoS₂ bilayers

Abstract

By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensional van der Waals heterostructures. These are engineered to have identical inter-layer sliding energy surfaces, but layers of different rigidity, so that the effects of the stiffness on the microscopic friction in the superlubricant state can be isolated. A twofold increase in the intra-layer stiffness reduces the friction by approximately a factor six. Most importantly, we find two sliding regimes as a function of the sliding velocity. At low velocity the heat generated by the motion is efficiently exchanged between the layers and the friction is independent on whether the sliding layer is softer or harder than the substrate. In contrast, at high velocity the friction heat flux cannot be exchanged fast enough, and the build up of significant temperature gradients between the layers is observed. In this situation the temperature profile depends on whether the slider is softer than the substrate.