手性石墨烯薄膜拉伸力学性能分子动力学研究  

Molecular dynamic simulation of tensile mechanical properties of chiral graphene sheet

作　　者：赵晓西[1,2] 李永池[1] 

机构地区：[1]中国科学技术大学近代力学系,安徽合肥230026 [2]郑州大学水利与环境学院,河南郑州450001

出　　处：《南京理工大学学报》2014年第5期690-694,700,共6页Journal of Nanjing University of Science and Technology

基　　金：国家自然科学基金(51209101)

摘　　要：基于分子动力学方法,用Tersoff势函数描述碳原子性质,研究了手性取向对石墨烯薄膜拉伸力学性能的影响。通过构建不同手性的石墨烯薄膜模型,在周期性边界条件下采用NVT系综,以变形方式分别对不同手性的石墨烯薄膜施加均匀应变,模拟了拉伸变形条件下手性石墨烯薄膜的破坏过程,得到了相应的应力-应变关系以及拉伸破坏形态。结果表明,不同的手性取向对石墨烯薄膜的杨氏模量影响不明显,拉伸强度随着手性角度的增大先迅速减小再逐渐增大,其拉伸极限应变随着手性角度的增大整体呈减小趋势。The tensile mechanical properties of graphene sheets in different chiral orientations are in- vestigated based on the molecular dynamics method with Tersoff potential. The failure process of chiral graphene sheets under uniform tension deformation is simulated in the deform mode with applying the periodic boundary conditions and the NVT ensemble. The stress-strain relationships and tensile failure modes of chiral graphene sheets are obtained. The results show that the chiral angle of graphene has little effect on its Young＇s modulus, tensile strength is reduced quickly at first and then increased gradually with the increase of the chiral angle of graphene, and the ultimate tensile strain is reduced gradually with the increase of the chiral angle of graphene.

关 键 词：手性石墨烯 拉伸力学性能 分子动力学 

分 类 号：TB332[一般工业技术—材料科学与工程]