| 引用本文: | 陈晶晶,占慧敏,杨旭,李柯,张铜,邹小莲,刘莹,李凯.基于全原子模拟的铜/石墨烯塑性变形行为与力学强化性能分析*[J].中国表面工程,2023,36(4):174~184 |
| CHEN Jingjing,ZHAN Huimin,YANG Xu,LI Ke,ZHANG Tong,ZOU Xiaolian,LIU Ying,LI Kai.Atomic Simulation of Plastic Deformation Behavior and Mechanics Strengthening Property for Cu / graphene Material[J].China Surface Engineering,2023,36(4):174~184 |
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| 基于全原子模拟的铜/石墨烯塑性变形行为与力学强化性能分析* |
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陈晶晶1, 占慧敏2, 杨旭1, 李柯1, 张铜1, 邹小莲1, 刘莹1, 李凯1
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1.南昌理工学院机电工程学院 南昌 330044;2.南昌理工学院计算机信息工程学院 南昌 330044
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| 摘要: |
| 对铜 / 石墨烯塑性变形行为与强化性能分析对膜-基界面耦合提升金属材料使役性能起促进作用，也为纳米铜强韧机制理解提供有益参鉴价值。基于纳米压痕法对石墨烯膜-单晶铜基底的接触特性展开全原子模拟。分析基底表面有无石墨烯、覆石墨烯层数、基底晶面不同的塑性变形行为与力学强化性能，探讨石墨烯边界效应的褶皱对界面接触质量与强化性能的影响。研究表明：对铜 / 石墨烯而言，纳米压痕时的载荷与位移曲线保持线性关系，主要源于石墨烯面内弹性变形呈均匀化； 相比纯铜，铜表面覆石墨烯的承载性更高，其弹性模量与硬度随覆石墨烯层数增加而线性增大。结果指出：铜表面覆三层石墨烯的硬度与弹性模量比纯铜提高约 7.4 倍，其强化效应源自石墨烯受载产生的面内均匀弹性变形与压头?膜基界面接触质量的协同作用；石墨烯褶皱处的应力集中易诱驱铜上表面产生类褶皱波纹的塑性变形痕迹。相比双边界固定的石墨烯而言，单边界固定的石墨烯褶皱变形更大，界面接触质量有所增加，而强化效果相比却降低 28%。当覆石墨烯层数相同时， 不同晶面铜 / 石墨烯的力学性能和膜?基界面塑性变形有着显著各向异性特征。研究结果对微机电系统金属器件力学性能提升有重要作用。 |
| 关键词: 褶皱效应 界面接触质量 金属强化 石墨烯层数 分子模拟 |
| DOI：10.11933/j.issn.1007?9289.20211215001 |
| 分类号:TG156;TB114 |
| 基金项目:南昌理工学院机械表 / 界面摩擦磨损与防护润滑研究中心及南昌理工学院校级课题（NLZK-22-07，NLZK-22-01）；江西省教育厅科学技术研究（GJJ2202705，GJJ212101，GJJ219310）；南昌市重点实验室建设（2020-NCZDSY-005）资助项目 |
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| Atomic Simulation of Plastic Deformation Behavior and Mechanics Strengthening Property for Cu / graphene Material |
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CHEN Jingjing1, ZHAN Huimin2, YANG Xu1, LI Ke1, ZHANG Tong1, ZOU Xiaolian1, LIU Ying1, LI Kai1
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1.School of Mechanical and Electrical Engineering, Nanchang Institute of Technology, Nanchang 330044 , China;2.School of Computer and Information Engineering, Nanchang Institute of Technology, Nanchang 330044 , China
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| Abstract: |
| Copper metal is widely used in micro / nano-electromechanical systems, such as mechanical controllers, precision measuring instruments, power appliances, and other important engineering applications because of its excellent mechanical properties, electrical conductivity, and heat dissipation. However, in practice, copper metal materials are often not conducive under complex and harsh service conditions, such as high temperature, high pressure, high speed, high fatigue, corrosive media, and other harsh environments, which cause severe wear and tear of metal parts. Therefore, higher requirements should be imposed on the mechanical strength of copper metal in service, and the main causes of its dynamic contact deformation and strengthening properties should be evaluated. Graphene can improve the mechanical surface/interface contact properties of copper owing to its excellent mechanical properties, high carrier concentration, good thermal conductivity, and low shear properties. The static and dynamic contact behavior of the graphene membrane-substrate interface is primarily studied through atomic force microscopy, finite element calculations, and molecular dynamics simulations; however, finite elements cannot satisfy the requirements of nanoscale space–time and energy-scale calculations, and precision experimental measurements are very limited in revealing the dynamic contact behavior of the atomic-scale interface and costly in studying the mechanism. The molecular dynamics method can be used to study dynamic contact properties and reveal the strengthening mechanism of the membrane-substrate interface at the atomic scale, which can effectively prevent the shortage of precision instrumentation and finite element calculations and is useful for studying the constitutive correlation between dynamic microstructural deformation and mechanical properties. Thus, understanding this plastic deformation information and mechanical strengthening of copper surfaces covered with multilayer graphene is useful for improving the metal material performance of membrane-base interface coupling. Furthermore, it can provide meaningful insights into the performance of copper materials with strengthened and toughened features. Hence, in this study, the dynamic contact characteristics between an indenter and Cu/graphene were explored using a nanoindentation method. The effects of some influencing factors on the copper deformation characteristics were analyzed, such as the copper surface with or without the graphene layer, number of graphene layers, and various crystal planes. The wrinkle contribution of graphene with a fixed double boundary(XY) and single boundary(Y) to the interface contact mass distribution and strengthening was investigated. The analysis results indicated that the elastic deformation of graphene produced load-displacement curves with a linearly increasing trend during the nanoindentation process. The calculation results showed that the Cu surface with the graphene layer effectively improved the material-bearing capacity compared with the surface without graphene. The mechanical properties (hardness and elasticity modulus) exhibited a linear increase with the addition of graphene layers. In addition, the hardness and Young’ s modulus were almost 7.4 times those of pure copper, and the strengthening mechanism was derived from the synergistic effects between graphene deformation and homogenization features induced by external loads and the interface contact mass distribution. In terms of double-boundary fixed graphene. The loading-induced wrinkle deformation for single-boundary fixed graphene was larger, and the interface contact quality improved. Furthermore, the corresponding enhancement effect was reduced by 28% compared with that of single-boundary fixed graphene. For the same number of graphene layers, the mechanical properties and plastic deformation of the membrane-base interface exhibited evident anisotropy features for a copper base covered by graphene with different crystal planes. The results of this study can be used to significantly improve the mechanical properties of metallic devices used in microelectromechanical systems. |
| Key words: wrinkle effect interface contact quality metal strengthening graphene layers molecular simulation |
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