Abstract
Two-dimensional layered molybdenum disulfide (MoS2) has been recognized as a promising material for an atomic thin solid lubricant. In this study, we investigated the microscopic friction behavior of MoS2 using a reactive force-field (ReaxFF) molecular dynamics simulation. The effects of the interlayer distance and temperature on the frictional force during the sliding process were studied. The results showed that the friction was mainly affected by the interaction between S atoms at the interface. As the distance between layers decreased, the gradually increasing interlayer repulsive interaction deformed the Mo-S bond of the MoS2 and changed the positions of S atoms at the interface. The migration of S atoms at the interface contributed to the low friction behavior of the MoS2.
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