Graphene has been widely tested as a lubricant material
for steel
sliding contact in engineering applications. The structural and chemical
evolutions on friction surfaces are critical to understand the improvement
of tribology performance in experiments. Here, we used the reactive
molecular dynamics (ReaxFF-MD) simulations to study the friction and
wear behaviors of a monolayer graphene oxide or graphene (GO/Gr) flake
confined between two amorphous iron oxide substrates. The results
show that when under lower loads (<4 GPa), the sliding shear between
two substrates is accomplished by folding and unfolding behaviors
of the confined GO/Gr flakes. When under relatively higher loads (≥4
GPa), the intensively formed interfacial C–Fe bonds promote
the breakage and decomposition of the GO/Gr flakes and also the gradual
damaging of the iron oxide surfaces, resulting in partial direct contacts
between two substrates. We also found that the presence of functional
groups on the GO flakes will affect the formation of interfacial C–Fe
bonds, while the detached functional groups could passivate the iron
oxide surfaces, thus having a remarkable influence on the tribological
properties of steel sliding contacts. These atomistic insights into
structural and chemical evolutions during friction can help to promote
the usage of GO/Gr flakes as lubricant materials in engineering applications.