The influences of atom relaxation on the DFT-calculated friction properties of the h-BN/h-BN and Gr/Gr interfaces

Abstract

In this study, the h-BN/h-BN and Gr/Gr interface systems were employed to investigate the effects of the atomic relaxation on the DFT-calculated friction properties. The friction forces, the atom configurations and electron structures were simulated with and without the atomic relaxation during sliding. Besides, the different normal pressures corresponding to different interface distances were considered. It was found out that the effects of the atomic relaxation on the friction force could be ignored under lower pressures. However, it was prodigious under higher pressures, which can be attributed that the spontaneous motions of in-plane atoms were enhanced by the normal pressures. And the spontaneous atom motions decrease the system energy, which was also confirmed by the electronic structures.