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fracture of graphene

Calculation of Elastic Modulus of Graphene in LAMMPS

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fracture of graphene

 

Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation:

 

E = (C11*C22-C12*C21)/C22 and poisson ratio = C12/C22 from this paper:

 http://www.sciencedirect.com/science/article/pii/S0261306909003082

Influence of hydrogen functionalization on the fracture strength of graphene and the interfacial properties of graphene–polymer nanocomposite.

Submitted by Nuwan Dewapriya on
research
nano-fracture
interfacial strength
fracture of graphene
molecular dynamics
graphene-polymer interface

Abstract

Influence of hydrogen functionalization on the fracture strength of graphene and the interfacial properties of graphene-polymer nanocomposite

Submitted by Nuwan Dewapriya on
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fracture of graphene
interfacial adhesion
molecular dynamics
hydrogen functionalization
strain rate
temperature effects
graphene
hydrogen adatom
graphene-polymer interface
fracture toghness
kinetic modelling

Abstract

Modelling fracture of graphene using Griffith’s criterion and quantized fracture mechanics

Submitted by Nuwan Dewapriya on
research
fracture mechanics
molecular dynamics
nanomechanics
continuum mechanics
graphene
crack propagation
Griffith's equation
quantized fracture mechanics
fracture of graphene
armchair
zigzag

In armchair graphene sheets, crack propagates perpendicular to the applied strain, whereas crack propagation in zigzag sheets occurs at an angle to the straining direction. This occurs due to different bond structure along armchair and zigzag directions as shown in Fig. 1. Videos 1 and 2 show the fracture of armchair and zigzag sheets, respectively.

 

Fig. 1: Armchair and zigzag directions of graohene

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