Hirvonen_Triple-Junctions-Graphene_Sci.Reps.7.(2017).4754.pdf (5.59 MB)
0/0

Energetics and structure of grain boundary triple junctions in graphene

Download (5.59 MB)
journal contribution
posted on 05.09.2017 by Petri Hirvonen, Zheyong Fan, Mikko M. Ervasti, Ari Harju, Ken R. Elder, Tapio Ala-Nissila
© 2017 The Author(s). Grain boundary triple junctions are a key structural element in polycrystalline materials. They are involved in the formation of microstructures and can influence the mechanical and electronic properties of materials. In this work we study the structure and energetics of triple junctions in graphene using a multiscale modelling approach based on combining the phase field crystal approach with classical molecular dynamics simulations and quantum-mechanical density functional theory calculations. We focus on the atomic structure and formation energy of the triple junctions as a function of the misorientation between the adjacent grains. We find that the triple junctions in graphene consist mostly of five-fold and seven-fold carbon rings. Most importantly, in addition to positive triple junction formation energies we also find a significant number of orientations for which the formation energy is negative.

Funding

This research has been supported in part by the Academy of Finland through its Centres of Excellence Program (projects nos 251748 and 284621) as well as projects 263416 and 286279. P.H. acknowledges financial support from the Foundation for Aalto University Science and Technology, and from the Vilho, Yrjo and Kalle Vaisala Foundation of the Finnish Academy of Science and Letters. K.R.E. acknowledges financial support from the National Science Foundation under Grant No. DMR-1506634

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Scientific Reports

Volume

7

Issue

1

Citation

HIRVONEN, P. ...et al., 2017. Energetics and structure of grain boundary triple junctions in graphene. Scientific Reports, 7: 4754.

Publisher

© the Authors. Published by the Nature Publishing Group

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution 4.0 International (CC BY 4.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/ by/4.0/

Acceptance date

30/05/2017

Publication date

2017

Notes

This is an Open Access Article. It is published by Nature Publishing Group under the Creative Commons Attribution 4.0 Unported Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/

ISSN

2045-2322

Language

en

Licence

Exports

Logo branding

Keyword(s)

Licence

Exports