Using molecular dynamics simulations, graphene nanoribbons with armchair chirality were subjected to displacement-controlled uniaxial tension until complete fracture at 300 K in order to understand their damage mechanics. Graphene nanoribbons with and without a vacancy defect were simulated to compare the effect of the defect on the fracture behavior. Simulations were performed for graphene nanoribbons with lengths ranging from 2.5 to 15 nm. The stress–strain curve of each case is reported, and the influence of defect on the material properties is discussed. For each sample, damage mechanics types were observed and discussed. Results show a negligible effect of the single vacancy defect on the ultimate strength of the graphene nanoribbon. However, having a single vacancy defect does influence the failure strain, as well as the damage mechanics past the ultimate stress point.
BunchJSVan Der ZandeAMVerbridgeSS (2007) Electromechanical resonators from graphene sheets. Science315: 490–493.
6.
ChuY (2015) Multi-Physics Analysis of Graphene Nanoribbon (GNR) for Application in Power Electronics, Buffalo, NY: State University of New York at Buffalo.
7.
ChuYGautreauPBasaranC (2014a) Parity conservation in electron-phonon scattering in zigzag graphene nanoribbon. Applied Physics Letters105: 113112–113115.
8.
ChuYRagabTBasaranC (2014b) The size effect in mechanical properties of finite-sized graphene nanoribbon. Computational Materials Science81: 269–274.
ChuYRagabTBasaranC (2015b) Temperature dependence of joule heating in zigzag graphene nanoribbon. Carbon89: 169–175.
11.
ChuYRagabTGautreauP (2015c) Mechanical properties of hydrogen-edge-passivated chiral graphene nanoribbons. Journal of Nanomechanics and Micromechanics5: 04015001–04015008.
12.
GeimAK (2009) Graphene: Status and prospects. Science324: 1530–1534.
13.
HuangYWuJHwangK (2006) Thickness of graphene and single-wall carbon nanotubes. Physical Review B74: 245413.
Ito A and Okamoto S (2012) Mechanical properties of vacancy-containing graphene and graphite using molecular dynamics simulations. In: Proceedings of the international multiconference of engineers and computer scientists, 14–16 March 2012 Hong Kong.
LeeCWeiXKysarJW (2008) Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science321: 385–388.
18.
LiaoADWuJZWangX (2011) Thermally limited current carrying ability of graphene nanoribbons. Physical Review Letters106: 256801.
19.
LuQGaoWHuangR (2011) Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension. Modelling and Simulation in Materials Science and Engineering19: 054006.
20.
MerminND (1968) Crystalline order in two dimensions. Physical Review176: 250.
21.
MuraliRYangYBrennerK (2009) Breakdown current density of graphene nanoribbons. Applied Physics Letters94: 243114–243113.
22.
MylvaganamKZhangLC (2004) Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes. Carbon42: 2025–2032.
23.
NovoselovKSGeimAKMorozovS (2004) Electric field effect in atomically thin carbon films. Science306: 666–669.
24.
PeiQXZhangYWShenoyVB (2010) A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene. Carbon48: 898–904.
25.
RagabTBasaranC (2009) A framework for stress computation in single-walled carbon nanotubes under uniaxial tension. Computational Materials Science46: 1135–1143.
26.
SaitoRDresselhausGDresselhausMS (1998) Physical Properties of Carbon Nanotubes, London: Imperial College Press.
27.
ShenderovaOABrennerDWOmeltchenkoA (2000) Atomistic modeling of the fracture of polycrystalline diamond. Physical Review B61: 3877–3888.
StuartSJTuteinABHarrisonJA (2000) A reactive potential for hydrocarbons with intermolecular interactions. The Journal of Chemical Physics112: 6472–6486.
31.
TerronesMBotello-MéndezARCampos-DelgadoJ (2010) Graphene and graphite nanoribbons: Morphology, properties, synthesis, defects and applications. Nano Today5: 351–372.
32.
Voyiadjis GZ, Yaghoobi M (2016) Role of grain boundary on the sources of size effects. Computational Materials Science 117: 315–329.
33.
VoyiadjisGZYaghoobiM (2015) Large scale atomistic simulation of size effects during nanoindentation: Dislocation length and hardness. Materials Science and Engineering: A634: 20–31.
XuZ (2009) Graphene nano-ribbons under tension. Journal of Computational and Theoretical Nanoscience6: 4.
36.
YaghoobiMVoyiadjisGZ (2014) Effect of boundary conditions on the MD simulation of nanoindentation. Computational Materials Science95: 626–636.
37.
YaghoobiMVoyiadjisGZ (2016) Atomistic simulation of size effects in single-crystalline metals of confined volumes during nanoindentation. Computational Materials Science111: 64–73.
38.
ZhaoHMinKAluruNR (2009) Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension. Nano Letters9: 3012–3015.
