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

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Abstract

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.

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Authors and Affiliations

  1. Department of Mechanical and Aerospace Engineering, Shiraz University of Technology, Shiraz, 71555, Iran

    A. R. Setoodeh, H. Badjian & H. Shirzadi Jahromi

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  1. A. R. Setoodeh
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  2. H. Badjian
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  3. H. Shirzadi Jahromi
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Correspondence to A. R. Setoodeh.

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Setoodeh, A.R., Badjian, H. & Jahromi, H.S. Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets. J Mol Model 23, 2 (2017). https://doi.org/10.1007/s00894-016-3176-9

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  • DOI: https://doi.org/10.1007/s00894-016-3176-9

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