Abstract

We describe grain boundary structure and migration in graphene using the concept of dislocations in the displacement shift complete lattice. The equivalence of displacement shift complete lattice dislocations and grain boundary kinks in graphene is shown both topologically and energetically. Topologically, a grain boundary kink and a displacement shift complete lattice dislocation both translate the coincident site lattice. The energetic equivalence is established through comparison of atomistic and continuum elasticity models of metastable states to show that DSC dislocations are well-described by elasticity theory. The continuum results are fitted to the atomistic results with one adjustable parameter, the DSC dislocation core radius. The atomistic results reveal that low sigma boundaries have large energy barriers to grain boundary motion, which match continuum results obtained for smaller core radii dislocations. The larger energy barriers for low sigma boundaries are consistent with experimental results reporting isolated, low sigma boundaries in grown graphene. The trends in the dislocation Burgers vector and fitted core radii across grain boundaries of different misorientation are expressed in a unified model. The analysis provides a framework for understanding grain boundary motion in graphene and can serve as a basis for engineering the atomic structure of graphene.

Original languageEnglish (US)
Pages (from-to)67-74
Number of pages8
JournalActa Materialia
Volume166
DOIs
StatePublished - Mar 2019

Fingerprint

Graphite
Crystal lattices
Graphene
Grain boundaries
Dislocations (crystals)
Energy barriers
Elasticity
Burgers vector

Keywords

  • Dislocation
  • Displacement shift complete lattice
  • Grain boundary
  • Graphene

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Grain boundary structure and migration in graphene via the displacement shift complete lattice. / Annevelink, Emil; Ertekin, Elif; Johnson, Harley T.

In: Acta Materialia, Vol. 166, 03.2019, p. 67-74.

Research output: Contribution to journalArticle

@article{f6b089b2dc0b45399589c26f634b21e2,
title = "Grain boundary structure and migration in graphene via the displacement shift complete lattice",
abstract = "We describe grain boundary structure and migration in graphene using the concept of dislocations in the displacement shift complete lattice. The equivalence of displacement shift complete lattice dislocations and grain boundary kinks in graphene is shown both topologically and energetically. Topologically, a grain boundary kink and a displacement shift complete lattice dislocation both translate the coincident site lattice. The energetic equivalence is established through comparison of atomistic and continuum elasticity models of metastable states to show that DSC dislocations are well-described by elasticity theory. The continuum results are fitted to the atomistic results with one adjustable parameter, the DSC dislocation core radius. The atomistic results reveal that low sigma boundaries have large energy barriers to grain boundary motion, which match continuum results obtained for smaller core radii dislocations. The larger energy barriers for low sigma boundaries are consistent with experimental results reporting isolated, low sigma boundaries in grown graphene. The trends in the dislocation Burgers vector and fitted core radii across grain boundaries of different misorientation are expressed in a unified model. The analysis provides a framework for understanding grain boundary motion in graphene and can serve as a basis for engineering the atomic structure of graphene.",
keywords = "Dislocation, Displacement shift complete lattice, Grain boundary, Graphene",
author = "Emil Annevelink and Elif Ertekin and Johnson, {Harley T}",
year = "2019",
month = "3",
doi = "10.1016/j.actamat.2018.12.030",
language = "English (US)",
volume = "166",
pages = "67--74",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Grain boundary structure and migration in graphene via the displacement shift complete lattice

AU - Annevelink, Emil

AU - Ertekin, Elif

AU - Johnson, Harley T

PY - 2019/3

Y1 - 2019/3

N2 - We describe grain boundary structure and migration in graphene using the concept of dislocations in the displacement shift complete lattice. The equivalence of displacement shift complete lattice dislocations and grain boundary kinks in graphene is shown both topologically and energetically. Topologically, a grain boundary kink and a displacement shift complete lattice dislocation both translate the coincident site lattice. The energetic equivalence is established through comparison of atomistic and continuum elasticity models of metastable states to show that DSC dislocations are well-described by elasticity theory. The continuum results are fitted to the atomistic results with one adjustable parameter, the DSC dislocation core radius. The atomistic results reveal that low sigma boundaries have large energy barriers to grain boundary motion, which match continuum results obtained for smaller core radii dislocations. The larger energy barriers for low sigma boundaries are consistent with experimental results reporting isolated, low sigma boundaries in grown graphene. The trends in the dislocation Burgers vector and fitted core radii across grain boundaries of different misorientation are expressed in a unified model. The analysis provides a framework for understanding grain boundary motion in graphene and can serve as a basis for engineering the atomic structure of graphene.

AB - We describe grain boundary structure and migration in graphene using the concept of dislocations in the displacement shift complete lattice. The equivalence of displacement shift complete lattice dislocations and grain boundary kinks in graphene is shown both topologically and energetically. Topologically, a grain boundary kink and a displacement shift complete lattice dislocation both translate the coincident site lattice. The energetic equivalence is established through comparison of atomistic and continuum elasticity models of metastable states to show that DSC dislocations are well-described by elasticity theory. The continuum results are fitted to the atomistic results with one adjustable parameter, the DSC dislocation core radius. The atomistic results reveal that low sigma boundaries have large energy barriers to grain boundary motion, which match continuum results obtained for smaller core radii dislocations. The larger energy barriers for low sigma boundaries are consistent with experimental results reporting isolated, low sigma boundaries in grown graphene. The trends in the dislocation Burgers vector and fitted core radii across grain boundaries of different misorientation are expressed in a unified model. The analysis provides a framework for understanding grain boundary motion in graphene and can serve as a basis for engineering the atomic structure of graphene.

KW - Dislocation

KW - Displacement shift complete lattice

KW - Grain boundary

KW - Graphene

UR - http://www.scopus.com/inward/record.url?scp=85058683373&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85058683373&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2018.12.030

DO - 10.1016/j.actamat.2018.12.030

M3 - Article

AN - SCOPUS:85058683373

VL - 166

SP - 67

EP - 74

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

ER -