Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets

Graphene is known for its exceptional mechanical and electrical properties when in the form of a hexagonal monolayer of carbon atoms. In this study, the mechanical properties of hexagonal boron-doped graphene ( h -BdGr) sheets with a 2% concentration of boron atoms distributed randomly throughout th...

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Bibliographic Details
Published in:Journal of molecular modeling 2017, Vol.23 (1), p.2-9, Article 2
Main Authors: Setoodeh, A. R., Badjian, H., Jahromi, H. Shirzadi
Format: Article
Language:English
Subjects:
Boron
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Defects
Electrical properties
Graphene
Mechanical properties
Molecular dynamics
Molecular Medicine
Original Paper
Sheets
Stress distribution
Theoretical and Computational Chemistry
Vacancies
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Summary:Graphene is known for its exceptional mechanical and electrical properties when in the form of a hexagonal monolayer of carbon atoms. In this study, the mechanical properties of hexagonal boron-doped graphene ( h -BdGr) sheets with a 2% concentration of boron atoms distributed randomly throughout the layer were investigated. The effects of mono/multi-atomic vacancy defects, with different concentrations and various orientations, as well as temperature, on the tensile behavior of the sheets were examined utilizing molecular dynamic simulations. Meanwhile, the deformation behavior and corresponding stress distribution of the graphene sheets were demonstrated. The results obtained provide valuable insights into the mechanical behavior of graphene based nano-structures.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-016-3176-9