Energetics and structure of grain boundary triple junctions in graphene
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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5500591/ https://www.ncbi.nlm.nih.gov/pubmed/28684741 http://dx.doi.org/10.1038/s41598-017-04852-w |
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author | Hirvonen, Petri Fan, Zheyong Ervasti, Mikko M. Harju, Ari Elder, Ken R. Ala-Nissila, Tapio |
author_facet | Hirvonen, Petri Fan, Zheyong Ervasti, Mikko M. Harju, Ari Elder, Ken R. Ala-Nissila, Tapio |
author_sort | Hirvonen, Petri |
collection | PubMed |
description | 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 | Online Article Text |
id | pubmed-5500591 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-55005912017-07-10 Energetics and structure of grain boundary triple junctions in graphene Hirvonen, Petri Fan, Zheyong Ervasti, Mikko M. Harju, Ari Elder, Ken R. Ala-Nissila, Tapio Sci Rep Article 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. Nature Publishing Group UK 2017-07-06 /pmc/articles/PMC5500591/ /pubmed/28684741 http://dx.doi.org/10.1038/s41598-017-04852-w Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Hirvonen, Petri Fan, Zheyong Ervasti, Mikko M. Harju, Ari Elder, Ken R. Ala-Nissila, Tapio Energetics and structure of grain boundary triple junctions in graphene |
title | 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_short | Energetics and structure of grain boundary triple junctions in graphene |
title_sort | energetics and structure of grain boundary triple junctions in graphene |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5500591/ https://www.ncbi.nlm.nih.gov/pubmed/28684741 http://dx.doi.org/10.1038/s41598-017-04852-w |
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