• 文献标题:   Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study
  • 文献类型:   Article
  • 作  者:   WAVRUNEK T, PENG Q, ABUZAHRA N
  • 作者关键词:   molecular dynamics simulation, kagome graphene, wrinkling, griffith brittle fracture, mechanical propertie
  • 出版物名称:   CRYSTALS
  • ISSN:  
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.3390/cryst12020292
  • 出版年:   2022

▎ 摘  要

Kagome graphene is a carbon allotrope similar to graphene, with a single-atom thickness and a co-planar atomic structure. Despite interesting electronic properties, its mechanical behavior is still elusive. We have investigated the tensile properties of Kagome graphene under various strain rates and finite temperatures using molecular dynamics simulations. The Young's modulus, ultimate tensile strength, fracture strain, and fracture toughness of the unsupported bulk material were measured as 96 GPa, 43 GPa, 0.05, and 1.9 J m(-3), respectively, at room temperature and a strain rate of 10(9) s(-1). Two deformation-stages were observed under tensile loading: normal and wrinkled. Initially, the Kagome graphene system stays in a co-planar structure without wrinkling until the tensile strain reaches 0.04, where it starts to wrinkle, unlike graphene. The wrinkle wavelength and magnitude suggest a very low bending rigidity, and wrinkle formation does not follow a rate predicted by continuum mechanics. Furthermore, the fracture mechanism of wrinkled Kagome graphene is briefly discussed.