Effects of Orientation and Temperature on the Tensile Strength of Pristine and Defective Bi-Layer Graphene Sheet – A Molecular Dynamics Study

Debroy, Sanghamitra and Acharyya, Swati Gosh and Acharyya, Amit (2021) Effects of Orientation and Temperature on the Tensile Strength of Pristine and Defective Bi-Layer Graphene Sheet – A Molecular Dynamics Study. Transactions of the Indian Institute of Metals. ISSN 0972-2815

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Abstract

Molecular dynamics simulations with adaptive intermolecular reactive empirical bond order (AIREBO) potential were carried out to study the effect of temperature and orientation on the tensile strength of pristine and defective bilayer graphene (BLG) sheet. Results obtained reveal that the fall in tensile strength of pristine AA stacked BLG due to the presence of vacancy is significant at room temperature (300 K) but decreases at higher temperature (1073 K). Interestingly, this phenomenon reverses in case of AB stacked BLG, wherein the percentage fall in strength at higher temperature due to defect is more than that at room temperature. In order to understand these discrepancies in the results obtained, three case studies were conducted, and the results obtained suggested that when defects are present in armchair direction, this phenomenon occurs. The study also reveals that in case of AB stacked BLG, zigzag direction is more defect tolerant at room and high temperatures. Interestingly, variation of tensile strength due to the orientation is in good agreement with projections from potential energy concepts and theoretical calculations. We envisage that the study will provide useful information to the device engineers for the optimisation of the mechanical properties and convenient structural adaptation of bilayer graphene while working at wide range of temperatures.

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IITH Creators:
IITH CreatorsORCiD
Acharyya, Amithttp://orcid.org/0000-0002-5636-0676
Item Type: Article
Uncontrolled Keywords: AB stacking; Atomistic simulation; Bi-layer graphene; Mixed mode defect
Subjects: Electrical Engineering
Electrical Engineering > Electrical and Electronic
Divisions: Department of Electrical Engineering
Depositing User: . LibTrainee 2021
Date Deposited: 22 Jun 2021 04:20
Last Modified: 31 May 2022 06:00
URI: http://raiith.iith.ac.in/id/eprint/7971
Publisher URL: http://doi.org/10.1007/s12666-021-02258-x
OA policy: https://v2.sherpa.ac.uk/id/publication/16193
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