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Finite element analysis and molecular dynamics simulations of nanoscale crack-hole interactions in chiral graphene nanoribbons
- Source :
- Engineering Fracture Mechanics. 218:106571
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- Nanoscale defects (such as cracks, holes) often occur in graphene nanoribbons (GNRs). However, it is still a big challenge to accurately predict crack-hole interactions in them. In this study, the nanocale crack-hole interactions in chiral GNRs are investigated under mode-I loading using molecular dynamics (MD) simulations and finite element (FE) analysis. The carbon-carbon (C C) bond in the FE method is modeled as a nonlinear Timoshenko beam based on the full-atom Reactive Empirical Bond-Order interatomic potential of second generation (REBO potential) for the first time. The present MD and FE results show that the shielding effects on the crack tip stress field are dominated by the angle is θ, the hole-to-crack tip spacing r and the chirality of the GNRs. Checking against the linear-elastic fracture mechanics (LEFM) predictions of some crack-hole configurations shows that the present FE method and MD simulations have high accuracy. This study should be of great help for understanding nanoscale crack-hole interactions in GNRs and providing physical insights into the origins of defect engineering of GNRs.
- Subjects :
- Timoshenko beam theory
Materials science
Condensed matter physics
Mechanical Engineering
0211 other engineering and technologies
Fracture mechanics
Interatomic potential
02 engineering and technology
Finite element method
Stress field
Molecular dynamics
020303 mechanical engineering & transports
0203 mechanical engineering
Mechanics of Materials
General Materials Science
Nanoscopic scale
Graphene nanoribbons
021101 geological & geomatics engineering
Subjects
Details
- ISSN :
- 00137944
- Volume :
- 218
- Database :
- OpenAIRE
- Journal :
- Engineering Fracture Mechanics
- Accession number :
- edsair.doi...........1a77c109fb3c291b85be58bcae6d6313