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Molecular dynamic simulation of tensile mechanical properties of chiral graphene sheet


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Molecular dynamic simulation of tensile mechanical properties of chiral graphene sheet
Zhao Xiaoxi12Li Yongchi1
1.Department of Modern Mechanics,University of Science and Technology of China,Hefei 230026,China; 2.School of Water and Environmental Engineering,Zhengzhou University,Zhengzhou 450001,China
chiral graphene tensile mechanical properties molecular dynamics
The tensile mechanical properties of graphene sheets in different chiral orientations are investigated 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.


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Last Update: 2014-10-31