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_(2) has been investigated by molecular dynamics(MD)simulations.The GB defects‐containing MoS_(2) 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_(2) atoms.The wear resistance of MoS_(2) 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_(2) and substrate is an efficient way to improve the wear resistance of MoS_(2) with low‐angle GBs.