不同荷载作用下五边形石墨烯的变形破坏机理研究  

Investigation on the deformation mechanism of penta-graphene under different loadings

作　　者：赵泽若 韩同伟[1] 李仁 葛峻铭 王嘉越 ZHAO Ze-Ruo;HAN Tong-Wei;LI Ren;GE Jun-Ming;WANG Jia-Yue(Faculty of Civil Engineering and Mechanics,Jiangsu University,Zhenjiang 212013,China)

机构地区：[1]江苏大学土木工程与力学学院,镇江212013

出　　处：《原子与分子物理学报》2025年第6期51-57,共7页Journal of Atomic and Molecular Physics

基　　金：江苏省高等学校自然科学研究重大项目(17KJA130001);“国创计划”项目(202210299070Z)。

摘　　要：五边形石墨烯是一种完全由碳五元环组成的准二维的亚稳态碳结构,在不同载荷作用下其变形破坏机理仍需进一步研究.本文基于ReaxFF反应力场采用分子动力学方法模拟研究了五边形石墨烯的拉伸、剪切和纳米压痕破坏过程,得到了五边形石墨烯的拉伸和剪切应力-应变曲线以及压入载荷-位移曲线,系统分析了五边形石墨烯的变形破坏机理,并验证了五边形石墨烯在不同载荷作用下是否表现出塑性变形特征的一致性问题.研究结果表明,通过拉伸或纳米压入等不同加载方式均可准确测出五边形石墨烯的本征力学性能参数,其杨氏模量265.4~285.1 N/m,与第一性原理计算结果一致.研究还发现,五边形石墨烯在拉伸、剪切和纳米压痕过程中均会出现不可逆的塑性变形特征,而引起塑性变形的原因是由于不可逆的碳五元环向碳多元环结构的转变.以上研究结果可为基于五边形石墨烯的微/纳米机电系统的实际应用提供重要指导.Penta-graphene is a quasi two-dimensional metastable carbon structure composed entirely of carbon pentagonal rings,and its deformation mechanism under different loadings still remains to be further studied.In this work,the tensile,shear,and nanoindentation failure processes of penta-graphene are simulated via molecular dynamics(MD)method based on ReaxFF reaction force field.The tensile and shear stress-strain curves as well as the indentation load-depth curves of penta-graphene are obtained,and the deformation mechanism of penta-graphene is systematically analyzed to verify the consistency issue of whether penta-graphene exhibits plastic deformation characteristics under different loadings.The results indicate that the intrinsic mechanical properties of penta-graphene can be accurately measured through different loading methods such as tension,shear,or nanoindentation.Its Young's modulus is 265.4~285.1 N/m,which is consistent with the results of first principles calculations.It is also found that penta-graphene exhibits irreversible plastic deformation characteristics during stretching,shearing,and nanoindentation processes,and the plastic deformation is due to the irreversible transformation of the carbon pentagonal rings to the carbon multiple rings structures.These findings are expected to provide important guidance for the practical design of penta-graphene based micro/nano electromechanical systems.

关 键 词：五边形石墨烯 变形破坏机理 分子动力学 

分 类 号：TB383[一般工业技术—材料科学与工程]