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38047

Deformation and fracture behavior of bicrystal graphene: an atomic level simulation

Article

Last updated: 03 Jan 2025

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Tags

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Abstract

In this study, extensive molecular dynamics simulations were carried out to investigate failure processes along different symmetric tilt grain boundaries (STGB) of bicrystal graphene sheet. Two different types of STGBs graphene mainly zigzag and arm-chair types were investigated. The dependence of fracture strength, strain as well as Young's moduli on different STGBs were examined. The results clearly show that pristine graphene has the highest values of fracture strength and strain to fracture. Furthermore, bicrystal graphene with zigzag-oriented grain boundaries have improved mechanical properties in comparison to those with arm-chair oriented grain boundaries. Fracture behavior was investigated by applying mode I loadings to the outer boundary of bicrystalline graphene sheet with several misorientation angles. The critical stress intensity factors (SIFs) are calculated as a function of displacement were determined by using crack-tip opening displacements (CTOD) at the incipient bond breaking. The atomistic results show that the crack propagation along armchair-orientation grain boundaries are faster than that of zigzag-orientation grain boundaries of bicrystal graphene.

DOI

10.21608/ajnsa.2019.6677.1155

Keywords

Bicrystal, Grain Boundary, Molecular Dynamics, deformation, fracture

Authors

First Name

Ahmed Tamer

Last Name

AlAsqalani

MiddleName

AlMotasem

Affiliation

Physics Department, faculty of Science, Assiut University, Assiut, Egypt

Email

a.almotasem@aun.edu.eg

City

Assiut

Orcid

0000-0003-0205-0178

First Name

Ahmed

Last Name

Sedky

MiddleName

-

Affiliation

Physics Department Faculty of Science Assiut University

Email

sedky196000@hotmail.com

City

Assiut

Orcid

-

Volume

52

Article Issue

3

Related Issue

6040

Issue Date

2019-07-01

Receive Date

2018-12-15

Publish Date

2019-07-01

Page Start

242

Page End

248

Print ISSN

1110-0451

Online ISSN

2090-4258

Link

https://ajnsa.journals.ekb.eg/article_38047.html

Detail API

https://ajnsa.journals.ekb.eg/service?article_code=38047

Order

24

Type

Original Article

Type Code

455

Publication Type

Journal

Publication Title

Arab Journal of Nuclear Sciences and Applications

Publication Link

https://ajnsa.journals.ekb.eg/

MainTitle

Deformation and fracture behavior of bicrystal graphene: an atomic level simulation

Details

Type

Article

Created At

22 Jan 2023