Energetics and structure of grain boundary triple junctions in graphene

Petri Hirvonen*, Zheyong Fan, Mikko M. Ervasti, Ari Harju, Ken R. Elder, Tapio Ala-Nissilä

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

10 Citations (Scopus)
366 Downloads (Pure)

Abstract

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.

Original languageEnglish
Article number4754
Pages (from-to)1-14
JournalScientific Reports
Volume7
Issue number1
DOIs
Publication statusPublished - 6 Jul 2017
MoE publication typeA1 Journal article-refereed

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