Energetics and structure of grain boundary triple junctions in graphene

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...

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Autores principales:	Petri Hirvonen, Zheyong Fan, Mikko M. Ervasti, Ari Harju, Ken R. Elder, Tapio Ala-Nissila
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b99d3aa882f44764b767f9d604d65abb
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spelling	oai:doaj.org-article:b99d3aa882f44764b767f9d604d65abb2021-12-02T11:52:16ZEnergetics and structure of grain boundary triple junctions in graphene10.1038/s41598-017-04852-w2045-2322https://doaj.org/article/b99d3aa882f44764b767f9d604d65abb2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04852-whttps://doaj.org/toc/2045-2322Abstract 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.Petri HirvonenZheyong FanMikko M. ErvastiAri HarjuKen R. ElderTapio Ala-NissilaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Petri Hirvonen Zheyong Fan Mikko M. Ervasti Ari Harju Ken R. Elder Tapio Ala-Nissila Energetics and structure of grain boundary triple junctions in graphene
description	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.
format	article
author	Petri Hirvonen Zheyong Fan Mikko M. Ervasti Ari Harju Ken R. Elder Tapio Ala-Nissila
author_facet	Petri Hirvonen Zheyong Fan Mikko M. Ervasti Ari Harju Ken R. Elder Tapio Ala-Nissila
author_sort	Petri Hirvonen
title	Energetics and structure of grain boundary triple junctions in graphene
title_short	Energetics and structure of grain boundary triple junctions in graphene
title_full	Energetics and structure of grain boundary triple junctions in graphene
title_fullStr	Energetics and structure of grain boundary triple junctions in graphene
title_full_unstemmed	Energetics and structure of grain boundary triple junctions in graphene
title_sort	energetics and structure of grain boundary triple junctions in graphene
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/b99d3aa882f44764b767f9d604d65abb
work_keys_str_mv	AT petrihirvonen energeticsandstructureofgrainboundarytriplejunctionsingraphene AT zheyongfan energeticsandstructureofgrainboundarytriplejunctionsingraphene AT mikkomervasti energeticsandstructureofgrainboundarytriplejunctionsingraphene AT ariharju energeticsandstructureofgrainboundarytriplejunctionsingraphene AT kenrelder energeticsandstructureofgrainboundarytriplejunctionsingraphene AT tapioalanissila energeticsandstructureofgrainboundarytriplejunctionsingraphene
_version_	1718395128238833664

Energetics and structure of grain boundary triple junctions in graphene

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