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.

中文翻译：

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划痕过程中具有晶界缺陷的二硫化钼的摩擦学行为的分子动力学研究

通过分子动力学（MD）模拟研究了晶界（GB）缺陷对MoS ₂摩擦学性能的影响。由于尖端和MoS ₂原子之间的推动和互锁作用的综合作用，在刮擦过程中含GB缺陷的MoS _2的临界断裂载荷比压痕过程的临界断裂载荷低。具有GB缺陷的MoS ₂的耐磨性与由于GBs周围长Mo-S键的积累而导致的取向差角有关。降低MoS ₂与基板之间的粘合强度是提高具有低角度GBs的MoS ₂耐磨性的有效方法。