Nanoscale fracture of defective popgraphene monolayers

Meng, Fanchao; Ni, Ming; Chen, Feng; Song, Jun; Wei, Dong

doi:10.1039/c8cp06577b

Cited by 9 publications

(7 citation statements)

References 54 publications

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“…The presence of pentagons and octagons makes the PopG membranes more porous and also mechanically less stiff then graphene membranes. It is worthwhile to stress here that the mechanical properties obtained here for PopG and graphene are in good agreement with previous theoretical values reported in the literature using AIREBO interatomic potential and force field ReaxFF potentials, for graphene, and for AIREBO potential for PopG …”

Section: Resultssupporting

confidence: 90%

“…PopG mechanical behavior was investigated using reactive molecular dynamics simulations. [9] They investigated the fracture of defective PopG membranes. It was concluded that the fracture patterns depend on the geometry of the defect and the involved bonds where the fracture initiates.…”

Section: Introductionmentioning

confidence: 99%

“…PopG mechanical behavior was investigated using reactive molecular dynamics simulations . They investigated the fracture of defective PopG membranes.…”

Section: Introductionmentioning

confidence: 99%

“…PopG is a 2D planar carbon allotrope composed of 5 − 8 − 5 carbon rings, which was theoretically predicted by Wang and colleagues [8] in 2018. PopG is particularly attractive due to its metallic behavior and excellent thermal and mechanical stabilities [8,9]. Also, based on density functional theory (DFT) calculations [8], it was demonstrated that PopG possesses a high capability for Lithium adsorption, as well as good conductivity and a low-energy barrier to Lithium diffusion, which makes PopG a promising material for developing Li-ion batteries.…”

Section: Introductionmentioning

confidence: 99%

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Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

et al. 2020

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Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of 5–8–5 carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the thermal effects on the mechanical properties of PopG membranes using fully‐atomistic reactive (ReaxFF) molecular dynamics simulations. Our results showed that PopG presents very distinct fracture mechanisms depending on the temperature and direction of the applied stretching. The main fracture dynamics trends are temperature independent and exhibit an abrupt rupture followed by fast crack propagation. The reason for this anisotropy is due to the fact that y‐direction stretching leads to a deformation in the shape of the rings that cause the breaking of bonds in the pentagon‐octagon and pentagon‐pentagon ring connections, which is not observed for the x‐direction. PopG is less stiff than graphene membranes, but the Young's modulus value is only 15 % smaller.

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Section: Resultssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

“…PopG mechanical behavior was investigated using reactive molecular dynamics simulations . They investigated the fracture of defective PopG membranes.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

et al. 2020

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“…DFT calculations indicated a metallic behavior, thermal and mechanical structural stability [10] . The role of defects and thermal effects on the elastic properties of popgraphene membranes were recently investigated [12,13] and evidenced a brittle behavior.…”

Section: Introductionmentioning

confidence: 99%

On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

et al. 2021

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Carbon‐based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5‐8‐5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities (()n,0 and ()0,n ) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi‐linear behavior followed by an abrupt drop of stress values. Interestingly, armchair‐like PopNTs (()0,n ) can stand a higher strain load before fracturing when contrasted to the zigzag‐like ones (()n,0 ). Moreover, it was obtained that Young's modulus (YMod) (750–900 GPa) and ultimate strength (σUS) (120–150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. YMod values obtained for PopNTs are not significantly temperature‐dependent. While the σUS values for the ()0,n showed a quasi‐linear dependence with the temperature, the ()n,0 exhibited no clear trends.

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Effect of incident angle of electromagnetic radiation on the electronic and thermoelectric properties of POPGraphene nanoribbons

Ardyani,

Ketabi,

Kalami

2024

J Comput Electron

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Nanoscale fracture of defective popgraphene monolayers

Abstract: A comprehensive study via atomistics and continuum modeling to analyze the fracture of popgraphene with a diverse scenario of defects.

Cited by 9 publications

References 54 publications

Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

Effect of incident angle of electromagnetic radiation on the electronic and thermoelectric properties of POPGraphene nanoribbons

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