Crumpling deformation regimes of monolayer graphene on substrate: A molecular mechanics study

Talal Al-Mulla, Zhao Qin, Markus J. Buehler

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Experiments and simulations demonstrating reversible and repeatable crumpling of graphene warrant a detailed understanding of the underlying mechanisms of graphene crumple formation, especially for design of tailored nanostructures. To systematically study the formation of crumples in graphene, we use a simple molecular dynamics model, and perform a series of simulations to characterize the finite number of deformation regimes of graphene on substrate after compression. We formulate a quantitative measure of predicting these deformations based on observed results of the simulations and distinguish graphene crumpling considered in this study from others. In our study, graphene is placed on a model substrate while controlling and varying the interfacial energy between graphene and substrate and the substrate roughness through a set of particles embedded in the substrate. We find that a critical value of interfacial adhesion energy marks a transition point that separates two deformation regimes of graphene on substrate under uniaxial compression. The interface between graphene and substrate plays a major role in the formation of crumples, and we show that the choice of substrate can help in designing desired topologies in graphene.

Original languageEnglish (US)
Article number345401
JournalJournal of Physics Condensed Matter
Issue number34
StatePublished - Sep 4 2015
Externally publishedYes


  • adhesion
  • compression
  • crumpling
  • folding
  • grapheme
  • nanomechanics
  • transition

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


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