Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates

MJ Pu and R Hu and L Liu, COMPUTATIONAL MATERIALS SCIENCE, 253, 113872 (2025).

DOI: 10.1016/j.commatsci.2025.113872

Utilizing two-dimensional black phosphorene (BP) as a solid lubricant for improving the tribological properties of substrate materials is a promising way. Here, the tribological behaviors of BP-coated substrates have been investigated by molecular dynamics simulations and relevant mechanisms are also explored through first-principles calculations. Compared with Si, Cu and Ni substrates, non-metallic C substrate exhibits the lowest coefficient of friction (COF) due to low energy barriers of potential energy surfaces. In addition, increasing the scratch depth and number of BP layers can decrease the COF effectively, which are mainly attributed to the enhancing of charge transfer and stacking effect of atoms. This study provides a possible method of using twodimensional materials as solid lubricants to improve the tribological performances of mechanical components.

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