Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene

Debroy, S and Kumar, V P and Sekhar, K V and Acharyya, S G and Acharyya, Amit (2017) Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene. Superlattices and Microstructures. ISSN 0749-6036 (In Press)

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The present study reports a comprehensive molecular dynamics simulation of the effect of a) temperature (300-1073 K at intervals of every 100 K) and b) point defect on the mechanical behaviour of single (armchair and zigzag direction) and bilayer layer graphene (AA and AB stacking). Adaptive intermolecular reactive bond order (AIREBO) potential function was used to describe the many-body short-range interatomic interactions for the single layer graphene sheet. Moreover, Lennard Jones model was considered for bilayer graphene to incorporate the van der Waals interactions among the interlayers of graphene. The effect of temperature on the strain energy of single layer and bilayer graphene was studied in order to understand the difference in mechanical behaviour of the two systems. The strength of the pristine single layer graphene was found to be higher as compared to bilayer AA stacked graphene at all temperatures. It was observed at 1073 K and in the presence of vacancy defect the strength for single layer armchair sheet falls by 30% and for bilayer armchair sheet by 33% as compared to the pristine sheets at 300 K. The AB stacked graphene sheet was found to have a two-step rupture process. The strength of pristine AB sheet was found to decrease by 22 % on increase of temperature from 300K to 1073K.

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IITH Creators:
IITH CreatorsORCiD
Acharyya, Amit
Item Type: Article
Additional Information: The authors would like to thank Department of Science and Technology for the INSPIRE fellowship provided to Sanghamitra Debroy (Grant: IF131049) and University Grants Commission (UGC), Government of India, Rajiv Gandhi National Fellowship (grant RGNF201517SCAND26105) PhD fellowship to K. VijayaSekhar which helped in successful completion of the study.
Uncontrolled Keywords: Single layer graphene sheet; AA and AB stacked graphene sheet; Molecular Dynamics simulation; Temperature effect; Point defect effect
Subjects: Electrical Engineering
Divisions: Department of Electrical Engineering
Depositing User: Team Library
Date Deposited: 29 Aug 2017 09:12
Last Modified: 29 Aug 2017 10:48
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