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Title: Molecular dynamics simulation of shear deformation of multi-layer graphene sheets with Tersoff potential

Authors: Xiaoxi Zhao; Yizhe Zhang; Yongchi Li; Wei Liu

Addresses: School of Water Conservancy and Environmental Engineering, Zhengzhou University, Zhengzhou 450001, China; Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China ' School of Life Sciences, Zhengzhou University, Zhengzhou 450001, China ' Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China ' School of Life Sciences, Zhengzhou University, No. 100, Kexue Avenue, Zhengzhou 450001, China

Abstract: The failure process of multi-layer graphene sheets with AB stacking order under shear deformation is simulated using molecular dynamics method with Tersoff potential. Shear stress-strain relationships and shear failure modes of zigzag and armchair graphene sheets are obtained, while the effect of the number of graphene layers on the shear properties of zigzag and armchair graphene sheets is investigated. The results indicate that the shear modulus of graphene sheets is inclined to diverge with the increase of the number of graphene layers. Moreover, the ultimate stress and shear failure strain of zigzag and armchair graphene sheets are reduced gradually with the increase of the number of graphene layers.

Keywords: multi-layer graphene; shear modulus; molecular dynamics; failure mode; Tersoff potential.

DOI: 10.1504/IJNM.2019.097235

International Journal of Nanomanufacturing, 2019 Vol.15 No.1/2, pp.12 - 24

Available online: 02 Jan 2019 *

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