A reactive molecular dynamics study of hyperthermal atomic oxygen erosion mechanisms for graphene sheets

Carbon-based composite materials are widely used in the aerospace field due to their light weight and excellent physical/chemical properties. The mechanisms of the erosion process, e.g., surface catalysis and ablation, during the impact of oxygen atoms, however, remain unclear. In this study, the surface catalysis and ablation behavior during the erosion process of hyperthermal atomic oxygens were achieved through the molecular dynamics method with the reactive force field potential. The concomitant impacts of energy flux density of energetic oxygen atoms, the presence of multiple layers beneath the graphene sheet, and the morphology of graphite surfaces, i.e., graphite basal plane, armchair (AC) edge surface, and zigzag edge surface, respectively, were discussed. The results show that the adsorption of oxygen atoms dominates at the beginning by generating O-2 molecules, suggesting the importance of surface catalytic for any ablation study. A unique layer-by-layer ablation phenomenon by hyperthermal atomic oxygen is observed for multi-layered graphite slab, and the ablation rate reduces as the number of graphene layers increases. The morphology/structure of the surface shows significant effects on the ablation rate, with AC surfaces showing the largest etching rate and the basal one showing the lowest. The low binding energies of the AC edge are responsible for the difficulty in the formation of stable functional group structures to resist the etching of high-enthalpy oxygen atoms. Such revelation of the detailed surface catalysis and ablation mechanism at the atomistic scale provides insight into design of future materials for the augmentation of the thermal protection effect.