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

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. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

Graphene has attracted significant research attention in the field of materials due to its exceptional properties and unique two-dimensional structure. This study employs molecular dynamics simulation methods to investigate the wetting behavior of molten iron on the surface of graphene, focusing on the influence of different graphene wrinkles. The results reveal that the flatness of graphene plays a crucial role in determining the wetting properties of molten iron.