Revealing the anti-friction mechanism of in-situ synthesized MoS2-S nanocomposite coating under different shear stress

This paper explores the anti-friction mechanisms of MoS2 in MoS2-S nanocomposite coating through molecular dynamics (MD) simulations. Our findings indicate that pin-on-disc wear has a lower and more stable coefficient of friction than reciprocating wear. The in situ synthesized MoS2 achieves friction reduction by promoting interlayer sliding by changing the plane spacing in response to tangential forces. In particular, for pin-on-disc wear, the rotational stresses results in isotropy friction and produces uniform strain and dislocation accumulation in the wear trace, leading to a stable and low COF. This study provides information on the sliding mechanism of MoS2 in self-lubricating coatings, which is essential to facilitate the development of new coatings for light alloys. [Display omitted] •Experiments combine with MD simulations were applied to reveal the wear reduction mechanism of the MoS2/TiO2 coating.•Lower and more stable COF is obtained under pin-on-disc wear conditions, which shows better self-lubricating behavior.•MD simulation reveals frictional anisotropy to reduce twist-angle dependence and improve anti-friction performance.