Working Paper Article Version 1 This version is not peer-reviewed

Mechanical Properties and Failure Behavior of Hexagonal Boron Nitride–Graphene van der Waals Heterostructures through Molecular Dynamics Simulation

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. 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. Preprints 2019, 2019040090

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.

Subject Areas

mechanical properties; graphene; hexagonal boron nitride; van der Waalsheterostructures; molecular dynamics

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