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Metastability and Size Effect during Transformation from Dislocation to Ripplocation in Bilayer Graphene.

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Bilayer graphene exhibits a metastable region for structural transformation between dislocation and ripplocation under compression. This metastability depends on strain and sample size, impacting material properties.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Van der Waals layered materials possess unique properties influenced by compression strain-induced structures.
  • Dislocation and ripplocation transformations are key to these properties, but their metastable behavior is not well understood.

Purpose of the Study:

  • To theoretically investigate the metastable region of the dislocation-ripplocation structural transformation in bilayer graphene under uniaxial compression.
  • To determine the energy barrier and strain range for metastability.
  • To explore the size dependence of this transformation.

Main Methods:

  • Nudged elastic band calculations were employed to identify energy barriers between dislocation and ripplocation structures.
  • Theoretical modeling was used to analyze the strain range (εi ≤ ε0 ≤ εe) and its dependence on sample length.

Main Results:

  • A metastable region for the dislocation-ripplocation transformation was theoretically identified in bilayer graphene.
  • A nonzero energy barrier confirms metastability within a specific strain range.
  • The difference between critical strains (εe - εi) increases with sample length, indicating size-dependent metastability.

Conclusions:

  • The dislocation-ripplocation transformation in bilayer graphene exhibits metastability, not just equilibrium behavior.
  • This metastability is strain- and size-dependent, offering new avenues for strain engineering.
  • Understanding these structural transformations is crucial for predicting and controlling the mechanical and tribological properties of layered nanomaterials.