Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS₂: A Molecular Dynamics Study

The effects of in-plane prestrain on the anti-pressure and anti-wear performance of monolayer MoS₂ have been investigated by molecular dynamics simulation. The results show that monolayer MoS₂ observably improves the load bearing capacity of Pt substrate. The friction reduction effect depends on the deformation degree of monolayer MoS₂. The anti-pressure performance of monolayer MoS₂ and Pt substrate is enhanced by around 55.02% when compressive prestrain increases by 4.03% and the anti-wear performance is notably improved as well. The improved capacities for resisting the in-plane tensile and out-of-plane compressive deformation are responsible for the outstanding lubrication mechanism of monolayer MoS₂. This study provides guidelines for optimizing the anti-pressure and anti-wear performance of MoS₂ and other two-dimension materials which are subjected to the in-plane prestrain.