Article Title

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


MoS2, grain boundary, tribological behavior, molecular dynamics, misorientation angle


The effect of grain boundary (GB) defects on the tribological properties of MoS2 has been investigated by molecular dynamics (MD) simulations. The GB defects-containing MoS2 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 MoS2 atoms. The wear resistance of MoS2 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 MoS2 and substrate is an efficient way to improve the wear resistance of MoS2 with low-angle GBs.


Tsinghua University Press