• 文献标题:   Study on wrinkling in graphene under gradient shear by molecular dynamics simulation
  • 文献类型:   Article
  • 作  者:   HUANG JZ, HAN Q
  • 作者关键词:   gradient shear, graphene, molecular dynamic, wrinkle
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   S China Univ Technol
  • 被引频次:   9
  • DOI:   10.1007/s00894-015-2575-7
  • 出版年:   2015

▎ 摘  要

The formation and development mechanisms of wrinkles in a rectangular single layer graphene sheet (SLGS) subjected to in-plane gradient shear displacements are investigated through molecular dynamics (MD) simulations. The growth and propagation process of the SLGS wrinkling is elucidated by the developing atomic out-of-plane displacements of the key atoms. It reveals that the shape of SLGS and loading condition have a significant effect on the SLGS wrinkling deformation. The dependences of the wrinkling amplitude, wavelength, and out-of-plane displacements on the applied gradient shear displacements are obtained with MD simulations. The effects of aspect ratio, temperature, and loading grads on wrinkling in graphene are also studied.