Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

Fei Shuang, Katerina E. Aifantis

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C[sbnd]C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.

Original languageEnglish (US)
Article number147602
JournalApplied Surface Science
Volume535
DOIs
StatePublished - Jan 1 2021
Externally publishedYes

Keywords

  • Dislocation transmission
  • Gradient plasticity
  • Graphene
  • Molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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