Version 1
: Received: 7 April 2019 / Approved: 8 April 2019 / Online: 8 April 2019 (11:45:10 CEST)
How to cite:
Rabet, S.; Ovesy, H.R.; Ramazani, A. Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation. Preprints2019, 2019040090
Rabet, S.; Ovesy, H.R.; Ramazani, A. Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation. Preprints 2019, 2019040090
Rabet, S.; Ovesy, H.R.; Ramazani, A. Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation. Preprints2019, 2019040090
APA Style
Rabet, S., Ovesy, H.R., & Ramazani, A. (2019). Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation. Preprints. https://doi.org/
Chicago/Turabian Style
Rabet, S., Hamid Reza Ovesy and Ali Ramazani. 2019 "Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation" Preprints. https://doi.org/
Abstract
Molecular dynamics(MD) simulations are carried out to characterize the mechanicalproperties and failure behavior of van der Waals heterostructures composed ofgraphene and hexagonal boron nitride(hBN) single layer sheets. The graphene–hBNand hBN–graphene–hBN heterostructures simulations are carried out under tensileand shear deformation. Accordingly, stress versus strain curves of each systemare plotted and various properties of heterostructures, namely elastic modulusand shear modulus as well as failure stress and failure strain, are evaluatedand compared with one another as well as with the pristine graphene and hBNsheets. Subsequently, the failure mechanism/characterization of each sheet in theheterostructures is described. Alternatively, the elastic and shear modulus of eachheterostructure are computed by means of rule of mixture(ROM) which are in goodagreement with results that are obtained from MD simulations.
Keywords
mechanical properties; graphene; hexagonal boron nitride; van der Waalsheterostructures; molecular dynamics
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
