Molecular Dynamics Study of Tribological Performance on Rough Copper Substrates Coated With Graphene and Hexagonal Boron Nitride

ABSTRACT The surface of copper‐based electronic devices typically exhibits nanoscale roughness rather than being an ideal smooth plane. To accurately assess the authentic tribological performance of graphene (Gr) and hexagonal boron nitride (h‐BN) coated on rough substrates, a molecular dynamics model is constructed to simulate the interaction between a diamond tip and a coated copper substrate. The sliding friction simulation is accomplished on both smooth and rough substrates. The friction, wear and subsurface damage on substrates coated with Gr and h‐BN are compared. The results show that the substrate coated with h‐BN exhibits enhanced friction, increased wear and fewer dislocations compared to the one with Gr for the same rough topography. Furthermore, the transition of the substrate topography from smooth to rough leads to higher friction, increased wear and reduced subsurface damage within the same coating. This effect is more pronounced for h‐BN than for Gr, due to the strong adhesion of h‐BN and the high compressive strength of Gr, which results in distinct differences in coating buckling behaviour on the rough substrate. This study offers valuable guidance for the development of durable coatings in microelectronic devices.