Effect of graphene wrinkle degree on the interfacial behavior between iron and graphene: Atomic simulation

• This paper revealed the wetting behavior of molten iron on graphene surface from the atomic scale. • The smoother the graphene, the better the wettability of molten iron on its surface. • The wrinkle amplitude is significantly stronger than the wrinkle frequency for the wetting process. • The better the wettability of molten iron on the graphene surface, the more micro-cluster structures near the interface. Graphene has become a research hotspot in the field of materials due to its excellent properties and unique two-dimensional structure. Metal-graphene nanocomposites are usually formed by dispersing metal nanoparticles on graphene surface. Therefore, the wettability of metal on graphene is an important factor affecting the synthesis. In this paper, molecular dynamics simulation methods are used to study the wetting behavior of molten iron on the graphene surface. The changing law of the wettability of molten iron under different wrinkles of graphene was discussed in depth. The similarities and differences of wetting behavior changes are compared from the perspectives of interaction energy, spreading area, contact angle, interface atomic force and cluster analysis. The results show that the change of graphene wrinkle amplitude and wrinkle frequency have different effects on the variation of wettability. The influence of wrinkle amplitude is obviously stronger than that of wrinkle frequency. And the smoother the graphene, the better the wettability of the molten iron. Therefore, if we want to make iron-graphene composite materials, it is necessary to strictly control the flatness of graphene.