Subjects
-Tags
-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
Affiliation
Physics Department, faculty of Science, Assiut University, Assiut, Egypt
Email
a.almotasem@aun.edu.eg
MiddleName
-Affiliation
Physics Department
Faculty of Science
Assiut University
Email
sedky196000@hotmail.com
Orcid
-Link
https://ajnsa.journals.ekb.eg/article_38047.html
Detail API
https://ajnsa.journals.ekb.eg/service?article_code=38047
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