Molecular Dynamics Simulation of the Surface Adhesion Behavior Between Graphene and Stainless Steel Microstructures

被引：0
|
作者：
Bai Q. [1 ]
Guo W. [1 ]
Dou Y. [1 ]
Guo Y. [1 ]
Zhang F. [1 ]
机构：
[1] School of Mechanical and Electrical Engineering, Harbin Institute of Technology, Harbin
来源：
Cailiao Daobao/Materials Reports | 2023年 / 37卷 / 01期
基金：
中国国家自然科学基金;
关键词：
adhesion; graphene; microstructure; molecular dynamics simulation; stainless steel;
D O I：
10.11896/cldb.21050249
中图分类号：
学科分类号：
摘要：
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. © 2023 Cailiao Daobaoshe/ Materials Review. All rights reserved.
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