Mechanical Properties of Hydrogen Edge–Passivated Chiral Graphene Nanoribbons

Chu, Yanbang; Ragab, Tarek; Gautreau, Pierre; Basaran, Cemal

doi:10.1061/(asce)nm.2153-5477.0000101

Cited by 25 publications

(19 citation statements)

References 27 publications

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“…For the Lennard-Jones (LJ) potential, σCC was 3.0, and thus, the cutoff distance was 10.2 Å, thus the initial distance between the graphene nanoflake and the diamond substrate is within the LJ cutoff distance. Having these cutoff distances, the strength of graphene matched the experimental results [37] and has been validated in a number of previous studies [5,7,38,39,40,41]. The interfacial friction coefficient of the graphene nanoflake–diamond substrate was calculated as the ratio between the friction force and the normal force that is applied on graphene.…”

Section: Molecular Dynamics Simulation Detailssupporting

confidence: 61%

Anisotropy of Graphene Nanoflake Diamond Interface Frictional Properties

Osloub

Siddiqui

et al. 2019

Materials

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Using molecular dynamics (MD) simulations, the frictional properties of the interface between graphene nanoflake and single crystalline diamond substrate have been investigated. The equilibrium distance between the graphene nanoflake and the diamond substrate has been evaluated at different temperatures. This study considered the effects of temperature and relative sliding angle between graphene and diamond. The equilibrium distance between graphene and the diamond substrate was between 3.34 Å at 0 K and 3.42 Å at 600 K, and it was close to the interlayer distance of graphite which was 3.35 Å. The friction force between graphene nanoflakes and the diamond substrate exhibited periodic stick-slip motion which is similar to the friction force within a graphene–Au interface. The friction coefficient of the graphene–single crystalline diamond interface was between 0.0042 and 0.0244, depending on the sliding direction and the temperature. Generally, the friction coefficient was lowest when a graphene flake was sliding along its armchair direction and the highest when it was sliding along its zigzag direction. The friction coefficient increased by up to 20% when the temperature rose from 300 K to 600 K, hence a contribution from temperature cannot be neglected. The findings in this study validate the super-lubricity between graphene and diamond and will shed light on understanding the mechanical behavior of graphene nanodevices when using single crystalline diamond as the substrate.

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Section: Molecular Dynamics Simulation Detailssupporting

confidence: 61%

Anisotropy of Graphene Nanoflake Diamond Interface Frictional Properties

Osloub

Siddiqui

et al. 2019

Materials

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“…Since the first successful exfoliation of the single atom-thick graphene in 2004 [1], it attracted intense research interest due to extraordinary electrical [2,3], thermal [4,5] and mechanical [6,7] properties. Graphene Nanoribbons (GNR) which are finite nano-scale wide graphene are also a promising material for nano-electronics applications.…”

Section: Introductionmentioning

confidence: 99%

Aspect ratio effect on shear modulus and ultimate shear strength of graphene nanoribbons

Ragab

McDonald

Basaran

2017

Diamond and Related Materials

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This paper focuses on shear modulus and shear deformation behavior of Graphene Nano Ribbons (GNR) post wrinkling initiation taking into account size effect. Atomistic modeling of armchair and zigzag GNR were performed at 300 o K for GNR with a constant 10 nm width and lengths ranging from 2.5 nm to 25 nm. Results show that ridge formation is oriented at 45 degrees for GNR with an aspect ratio less than one and that the number of ridges is equal to the reciprocal of the aspect ratio, while for aspect ratios higher than one, the ridge formation direction coincides with the diagonal direction of the GNR and only one ridge is formed. Once the diagonal tension reached its ultimate elastic level, three major stress-relaxing phenomena are reported. Results show that the average slope of the stress-strain curve beyond the ultimate elastic stress decreases with increasing GNR length. Moreover, the slope of the shear stress-strain curve in that region is always greater in armchair GNR than in Zigzag GNR. GNR can sustain very high plastic shear strains beyond 400% before failure for wide GNR. It is observed that the shear modulus is inversely proportional to the aspect ratio of the GNR.

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“…Following the suggestions from the developers of original REBO potential The bond length of GNRs was chosen to be 1.40 Å , a value slightly lower than the average value of bond length in bulk graphene. Choosing such a bond length helps in reducing the initial stress in GNRs and it largely shortens the time for thermodynamic relaxation (Chu et al, 2015c(Chu et al, , 2016.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

“…Graphene was considered as the building block material for fullerene, carbon nanotube and graphite. The excellent thermal (Balandin, 2011), mechanical (Chu et al, 2014b(Chu et al, , 2015c and electrical (Chu, 2015;Chu et al, 2014aChu et al, , 2015bChu et al, , 2016 properties of graphene make it most likely to be the next generation material in nanoelectronics (Areshkin and White, 2007;Westervelt, 2008), nanoelectromechanical systems (NEMS) (Bunch et al, 2007;Standley et al, 2008) and nanocomposites (Stankovich et al, 2006) with greatest potential.…”

Section: Introductionmentioning

confidence: 99%

Influence of vacancy defects on the damage mechanics of graphene nanoribbons

Ragab

Basaran

2016

International Journal of Damage Mechanics

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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.

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Mechanical Properties of Hydrogen Edge–Passivated Chiral Graphene Nanoribbons

Cited by 25 publications

References 27 publications

Anisotropy of Graphene Nanoflake Diamond Interface Frictional Properties

Anisotropy of Graphene Nanoflake Diamond Interface Frictional Properties

Aspect ratio effect on shear modulus and ultimate shear strength of graphene nanoribbons

Influence of vacancy defects on the damage mechanics of graphene nanoribbons

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