Effect of Water and Oxygen at Sliding Interface on Friction and Wear of Diamond-like Carbon/Steel: Reactive Molecular Dynamics Simulations

Abstract

In this work, we performed reactive molecular dynamics-based sliding simulations of diamond-like carbon/Fe in the presence of H₂O and O₂ molecules to analyze tribochemical reaction processes and the atomic-scale wear mechanism. The atomic-scale wear amount in the O₂ environment model is smaller than that in the H₂O environment model. H₂O molecules adsorbed on the surface prevent adhesion between surfaces. However, they are ejected from the contact surface when the high contact pressure was applied, allowing the direct convex-to-convex contact. On the other hand, O₂ molecules reacted with the Fe surface, forming a chemically inert oxide layer, thereby leading to preventing atomic-scale adhesive wear.