Designing graphene structures with controlled distributions of topological defects: A case study of toughness enhancement in graphene ruga

Teng Zhang, Xiaoyan Li, Huajian Gao

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

A novel design methodology combining phase field crystal method and atomistic simulations is proposed to solve the inverse problem of finding the optimized distribution and type of topological defects that make a graphene sheet conform to a targeted arbitrary three dimensional (3D) surface. To demonstrate potential applications of the proposed method, we created a sinusoidal graphene structure with wavelength of 4 nm and amplitude of 0.75 nm, and then demonstrated using large-scale molecular dynamics (MD) simulations that the constructed graphene ruga11The Latin word ruga is used to refer to a large-amplitude state of wrinkle, crease, ridge or fold [1]. has a fracture toughness around 25J/m2, which is about twice that of the defect-free graphene. The underlying toughening mechanisms include nanocrack shielding and atomic scale crack bridging. This study suggests a promising general methodology to tailor-design mechanical properties of graphene through controlled distributions of topological defects.

Original languageEnglish (US)
Pages (from-to)3-8
Number of pages6
JournalExtreme Mechanics Letters
Volume1
DOIs
StatePublished - Dec 1 2014
Externally publishedYes

Keywords

  • Graphene
  • Phase field crystal
  • Topological defects
  • Toughness

ASJC Scopus subject areas

  • Bioengineering
  • Chemical Engineering (miscellaneous)
  • Engineering (miscellaneous)
  • Mechanics of Materials
  • Mechanical Engineering

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