Atomic-scale investigation of the tribological behaviors of black phosphorus/graphene heterostructures

KQ Sun and SF Yu and XM Wang and LL Yao and YF Xu, TRIBOLOGY INTERNATIONAL, 211, 110881 (2025).

DOI: 10.1016/j.triboint.2025.110881

2D materials have been used as lubricating materials. However, in-situ studies of the tribological mechanisms at the atomic-scale are still insufficient. In this work, the effects of rotation angle, temperature, and velocity on the tribological behaviors of black phosphorus/graphene heterostructures were investigated by molecular dynamics simulations. The results show that the change in a commensurate to an incommensurate contact state results in order-of-magnitude reduction in the coefficient of friction. Heterostructures exhibit a better Von Mises stress improvement. The change in energy barriers and potential energy surfaces shows a positive correlation with the change in the coefficient of friction. A detailed understanding of the friction process provides new ideas for the study of tribological behaviors of 2D materials.

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