• 文献标题:   Anisotropic bending of graphene with grain boundaries: Insights from tight-binding simulations
  • 文献类型:   Article
  • 作  者:   CHEN YB, HUANG LY, DUMITRICA T, XU H
  • 作者关键词:   graphene grain boundary, bending, density functional theory, objective molecular simulation
  • 出版物名称:   DIAMOND RELATED MATERIALS
  • ISSN:   0925-9635 EI 1879-0062
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.diamond.2022.109546 EA NOV 2022
  • 出版年:   2022

▎ 摘  要

Graphene grain boundaries (GBs) are associated with distinct mechanical and physical properties. To utilize these properties requires comprehensive investigation of the GB-controlled nanomechanics. Currently, there is short of fundamental understanding of the out-of-plane bending of graphene in the presence of GBs and the mechanical properties of related curved structures. Here with density functional theory-based tight-binding objective molecular simulations, we revealed anisotropic nonlinear bending of graphene with tilt GBs. The anisotropy and nonlinearity are caused by the dislocation cores which display out-of-plane protrusions. In addition, we investigated the GB-controlled elastic responses of curved graphene configurations, and established the coupling between the elastic modulus and local curvature near the GBs. Our findings serve as useful refer-ences for 3D graphene structure design utilizing GBs and can be generalized to other 2D materials.