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  

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

作　　者：白清顺[1] 郭万民 窦昱昊 郭永博[1] 张飞虎[1] BAI Qingshun;GUO Wanmin;DOU Yuhao;GUO Yongbo;ZHANG Feihu(School of Mechanical and Electrical Engineering,Harbin Institute of Technology,Harbin 150001,China)

机构地区：[1]哈尔滨工业大学机电工程学院,哈尔滨150001

出　　处：《材料导报》2023年第1期202-207,共6页Materials Reports

基　　金：国家自然科学基金(51775146,52075129,51535003)。

摘　　要：石墨烯和不锈钢的黏附结合对石墨烯在不锈钢材料表面的应用有着重要的意义。不锈钢表面形貌会影响石墨烯的黏附行为,合理的微结构形貌和参数有利于石墨烯的黏附,提升不锈钢表面石墨烯的综合性能。本工作建立了矩形、波纹、半圆以及尖峰截面微结构不锈钢的分子动力学仿真模型,探究了微结构与石墨烯之间的黏附能以及竖直作用力,揭示了石墨烯在不锈钢表面的黏附机理。研究表明:石墨烯的黏附状态受微结构形貌和参数的影响。在仿真中微结构表面石墨烯处于完全黏附状态时,黏附能均达到最大值;在矩形和波纹截面微结构中,通过调节参数可以实现不同的石墨烯黏附状态;竖直作用力受到微结构形貌的影响显著,相同微结构形貌下不同黏附状态的石墨烯的竖直作用力相差很小;竖直作用力对石墨烯的约束贡献很小,水平作用力是保持石墨烯稳定黏附的主要因素。研究结果可为石墨烯在不锈钢表面的黏附应用提供理论指导。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 contri-butes 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.

关 键 词：石墨烯 不锈钢 微结构 黏附 分子动力学模拟 

分 类 号：TQ127.1[化学工程—无机化工]