In this paper, ReaxFF molecular dynamics simulations were used to look at how load and the number of nitrogen molecules affect how friction behavior in hydrogen-free diamond-like carbon (DLC). The presence of nitrogen molecules will inhibit the formation of C–C covalent bonds between the contact surfaces of the upper and lower DLC, thereby effectively suppressing the increase in friction during the initial friction phase. After the initial friction stage, the mechanical mixing of the contact surfaces brought on by the diffusion of nitrogen molecules results in considerable shear stress, which has significant impacts on the friction force. In addition, due to the existence of nitrogen molecules, the effect of graphitization of hydrogen-free DLC on friction is almost negligible.

Whether a graphitization mechanism can control the low-friction behavior of DLC films is still controversial. In this paper, we establish the molecular dynamics model of the DLC film with graphene (DLC-GR-DLC) by LAMMPS and study the influence of the graphitization mechanism on the friction and wear behavior of the DLC film. The friction force of the DLC-GR-DLC model in the running-in stage is significantly smaller than that of the DLC film and then gradually increases to the same size as that of the DLC film. Further analysis indicates that the graphitization mechanism could indeed reduce the shear stress of the friction interface when graphene remains intact. However, the curling and breaking of the graphene structure will lead to an increase in shear force at the friction interface.

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In this paper, the frictional behaviors of Fe−Cr alloys in the lubricating effect of oil-based lubricant are investigated through reactive molecular dynamics. It is shown that the oil-based lubricant achieves ultralow friction through hydrodynamic lubrication by linear alpha olefin (C 8 H 16 ) and passivation of the friction pairs by hydrogen gas (H 2 ) and free H atoms generated by the friction chemistry. Moreover, there is a critical value for the transition of the crystal structure of Fe−Cr alloy from body-centered cubic (Bcc) to amorphous structure (Other), leading to a dramatic change in friction. Meanwhile, a sliding interface consisting of a large number of amorphous structures is formed near the rigid layer, which keeps the friction force stable.

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