石墨烯与不锈钢微结构表面黏附行为的分子动力学模拟研究

The adhesion combination of graphene and stainless steel is of great significance to the application of stainless steel materials. The surface morphology of stainless steel may affect the adhesion behavior of graphene. Reasonable microstructure morphology and parameters are conducive to the adsorption of graphene and enhance the overall performance of graphene on stainless steel surfaces. The molecular dynamics (MD)simulation model of rectangular,corrugated,semi-circular and peak cross-section microstructure stainless steel is established in this work. With the MD simulation,the adsorption energy and force between the microstructure and graphene are explored and the adhesion mechanism of graphene on the surface of stainless steel is also revealed. Studies have also shown that the adhesion state of graphene is affected by the microstructure morphology and parameters. In the simulation,the adhesion energy reaches the maximum value when the graphene has fully adhered to the microstructure surface. In the rectangular and corrugated cross-section microstructures,different graphene adhesion states can be achieved by parameter adjustment. It is shown that the normal force is significantly affected by the microstructure morphology. Under the condition of the same microstructure morphology,the normal force of graphene in various adsorption states has little difference. The normal force contributes little to the constraint of graphene and the horizontal force is the main factor to maintain the stable adsorption of graphene. The research results can provide theoretical guidance for the adhesion application of graphene on the surface of stainless steel.