Temperature-driven tribological behavior of MoS2 coatings on copper: Experimental and molecular dynamics insights

MoS2 coatings are essential solid lubricants for aerospace applications, yet their temperature-dependent performance remains incompletely understood. This work systematically investigates the tribological behavior of MoS2 coatings on copper substrates from 250 to 400 K through integrated experimental and molecular dynamics (MD) approaches. High-precision ball-on-disk tests reveal the friction coefficient and wear rate increase by 42 % and 135 % respectively with rising temperature. Complementary MD simulations employing Stillinger-Weber and EAM potentials demonstrate that elevated temperatures enhance atomic mobility, increasing interfacial von Mises stresses by 30 % and activating new slip mechanisms. Energy analysis confirms thermal effects dominate high-temperature friction behavior. These findings provide atomic-scale insights into the wear mechanisms of MoS2 coatings under thermal loads, offering fundamental guidance for designing more durable solid lubricants in variable-temperature environments. The combined experimental-simulation methodology establishes a robust framework for studying temperature-dependent tribological phenomena in 2D materials.