A molecular dynamics study on the tribological behavior of molybdenum disulfide with grain boundary defects during scratching processes

The effect of grain boundary (GB) defects on the tribological properties of MoS has been investigated by molecular dynamics (MD) simulations. The GB defects-containing MoS during scratching process shows a lower critical breaking load than that of indentation process, owing to the combined effect of pushing and interlocking actions between the tip and MoS atoms. The wear resistance of MoS with GB defects is relevant to the misorientation angle due to the accumulation of long Mo-S bonds around the GBs. Weakening the adhesion strength between the MoS and substrate is an efficient way to improve the wear resistance of MoS with low-angle GBs. 2 2 2 2 2 2