Effect of defect guided out-of-plane deformations on the mechanical properties of graphene

Sagar, T. Chaitanya and Chinthapenta, Viswanath and Horstemeyer, M. F. (2021) Effect of defect guided out-of-plane deformations on the mechanical properties of graphene. Fullerenes, Nanotubes and Carbon Nanostructures, 29 (2). pp. 83-99. ISSN 1536-383X

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Abstract

In this paper, nanoscale mechanical properties and failure behavior of graphene with Stone-Wales defect concentration were investigated using molecular dynamics simulations with the latest ReaxFFC-2013 potential that can accurately capture bond breakages of graphitic compounds. The choice of interatomic potential plays an essential role in capturing the deformation mechanism accurately. Stable configuration of two-dimensional graphene experiences out-of-plane deformation leading to ripples and wrinkles in graphene. It is observed that the mechanical properties such as Young’s modulus, ultimate tensile strength, and the fracture strain are dependent on the out-of-plane deformation, temperature, defect concentration, defect orientation, defect layout and loading configuration. It is observed that the post transient phase non-homogenous ripples and wrinkles influence the mechanical properties at low and high defect concentrations, respectively.

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IITH Creators:
IITH CreatorsORCiD
Sagar, T. ChaitanyaUNSPECIFIED
Chinthapenta, ViswanathUNSPECIFIED
Item Type: Article
Uncontrolled Keywords: Defect concentrations; Deformation mechanism; Interatomic potential; Loading configuration; Molecular dynamics simulations; Nanoscale mechanical properties; Out-of-plane deformations; Ultimate tensile strength
Subjects: Physics > Mechanical and aerospace
Divisions: Department of Mechanical & Aerospace Engineering
Depositing User: . LibTrainee 2021
Date Deposited: 31 Jul 2021 06:08
Last Modified: 31 Jul 2021 06:08
URI: http://raiith.iith.ac.in/id/eprint/8590
Publisher URL: http://doi.org/10.1080/1536383X.2020.1813720
OA policy: https://v2.sherpa.ac.uk/id/publication/5281
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