Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons
Cove-edged graphene nanoribbons (CGNR) are a class of nanoribbons with asymmetric edges composed of alternating hexagons and have remarkable electronic properties. Although CGNRs have attractive size-dependent electronic properties their mechanical properties have not been well understood. In practi...
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MDPI AG
2020-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/7/1422 |
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| author | Daniela A. Damasceno R.K.N.D. Nimal Rajapakse Euclides Mesquita |
| author_facet | Daniela A. Damasceno R.K.N.D. Nimal Rajapakse Euclides Mesquita |
| author_sort | Daniela A. Damasceno |
| collection | DOAJ |
| description | Cove-edged graphene nanoribbons (CGNR) are a class of nanoribbons with asymmetric edges composed of alternating hexagons and have remarkable electronic properties. Although CGNRs have attractive size-dependent electronic properties their mechanical properties have not been well understood. In practical applications, the mechanical properties such as tensile strength, ductility and fracture toughness play an important role, especially during device fabrication and operation. This work aims to fill a gap in the understanding of the mechanical behaviour of CGNRs by studying the edge and size effects on the mechanical response by using molecular dynamic simulations. Pristine graphene structures are rarely found in applications. Therefore, this study also examines the effects of topological defects on the mechanical behaviour of CGNR. Ductility and fracture patterns of CGNR with divacancy and topological defects are studied. The results reveal that the CGNR become stronger and slightly more ductile as the width increases in contrast to normal zigzag GNR. Furthermore, the mechanical response of defective CGNRs show complex dependency on the defect configuration and distribution, while the direction of the fracture propagation has a complex dependency on the defect configuration and position. The results also confirm the possibility of topological design of graphene to tailor properties through the manipulation of defect types, orientation, and density and defect networks. |
| first_indexed | 2024-03-10T18:20:01Z |
| format | Article |
| id | doaj.art-9e23e2e918f740a59a326e1bf49a2f30 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T18:20:01Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-9e23e2e918f740a59a326e1bf49a2f302023-11-20T07:24:46ZengMDPI AGNanomaterials2079-49912020-07-01107142210.3390/nano10071422Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene NanoribbonsDaniela A. Damasceno0R.K.N.D. Nimal Rajapakse1Euclides Mesquita2School of Engineering Science, Simon Fraser University, Burnaby, BC V5A 1S6, CanadaSchool of Engineering Science, Simon Fraser University, Burnaby, BC V5A 1S6, CanadaDepartment of Computational Mechanics, and Center for Computational Engineering & Sciences (CCES), University of Campinas, Mendeleyev, 200-Cidade Universitária, Campinas, São Paulo 13083-860, BrazilCove-edged graphene nanoribbons (CGNR) are a class of nanoribbons with asymmetric edges composed of alternating hexagons and have remarkable electronic properties. Although CGNRs have attractive size-dependent electronic properties their mechanical properties have not been well understood. In practical applications, the mechanical properties such as tensile strength, ductility and fracture toughness play an important role, especially during device fabrication and operation. This work aims to fill a gap in the understanding of the mechanical behaviour of CGNRs by studying the edge and size effects on the mechanical response by using molecular dynamic simulations. Pristine graphene structures are rarely found in applications. Therefore, this study also examines the effects of topological defects on the mechanical behaviour of CGNR. Ductility and fracture patterns of CGNR with divacancy and topological defects are studied. The results reveal that the CGNR become stronger and slightly more ductile as the width increases in contrast to normal zigzag GNR. Furthermore, the mechanical response of defective CGNRs show complex dependency on the defect configuration and distribution, while the direction of the fracture propagation has a complex dependency on the defect configuration and position. The results also confirm the possibility of topological design of graphene to tailor properties through the manipulation of defect types, orientation, and density and defect networks.https://www.mdpi.com/2079-4991/10/7/1422cove-edgesdefectsfracturegraphenemolecular dynamicsstrength |
| spellingShingle | Daniela A. Damasceno R.K.N.D. Nimal Rajapakse Euclides Mesquita Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons Nanomaterials cove-edges defects fracture graphene molecular dynamics strength |
| title | Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons |
| title_full | Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons |
| title_fullStr | Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons |
| title_full_unstemmed | Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons |
| title_short | Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons |
| title_sort | atomistic modelling of size dependent mechanical properties and fracture of pristine and defective cove edged graphene nanoribbons |
| topic | cove-edges defects fracture graphene molecular dynamics strength |
| url | https://www.mdpi.com/2079-4991/10/7/1422 |
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