• 文献标题:   Anomalous wrinkle propagation in polycrystalline graphene with tilt grain boundaries
  • 文献类型:   Article
  • 作  者:   ZHAO ZH, WANG YF, WANG CG
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1039/d2cp05067f EA DEC 2022
  • 出版年:   2023

▎ 摘  要

Understanding the propagation of dynamic wrinkles in polycrystalline graphene with grain boundaries (GBs) is critical to the practical application of graphene-based nanodevices. Although wrinkle propagation behavior in pristine graphene (PG) and some defect-containing graphene samples have been investigated, there are no studies on the dynamic behavior of graphene with tilt GBs. Here, nine tilt GBs are constructed in graphene, and molecular dynamics (MD) simulations are performed to investigate anomalous wrinkle propagation. The MD simulation results show that a larger misorientation angle alpha first enhances the shielding effect of tilt GBs on wrinkle propagation before it weakens. The maximum Delta z root mean square (RMS) shows that a greater misorientation angle alpha first increases the maximum RMS of the GB region (R-GB) before it then decreases, while the maximum RMS of R-80 exhibits the opposite trend. Moreover, approximately 96% of the C-60 kinetic energy is converted into kinetic and potential energies in graphene, and the potential energy in graphene presents two evolution modes. Phase diagrams are plotted to study the effect of the distance d(1) and rotation angle beta on the wrinkle propagation and sensitivity of the maximum RMS value to d(1). It is expected that our results can provide a fundamental understanding of defect engineering and guidelines to design protectors, energy absorbers, and defect detectors in nanodevices.