Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer

Brandão, W.H.S.; Aguiar, A. L.; Sousa, José de

doi:10.1016/j.cplett.2021.138793

Cited by 9 publications

(2 citation statements)

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“…We calculated the virial stress σ C along the stretching directions according to the approach described in reference [26]. Y M changes significantly with increasing temperature, about 100 The PH fracture process from the DFT simulations is shown in Figure 5.…”

Section: Resultsmentioning

confidence: 99%

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A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations

Brandão¹,

Aguiar²,

Ribeiro³

et al. 2022

Preprint

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Studies aimed at designing new allotropic forms of carbon have received much attention.Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed.Pentahexoctite has a metallic signature, and its structure consists of continuous 5-6-8 rings of carbon atoms with sp 2 hybridization. Here, we carried out fully-atomistic computational simulations, combining reactive (ReaxFF) molecular dynamics (MD) and density functional theory (DFT) methods, to study the elastic properties and fracture patterns of Pentahexoctite monolayer. Results revealed a Young's Modulus of 0.74 TPa, smaller than the graphene one (about 1.0 TPa). The Pentahexoctite monolayer, when subjected to a critical strain, goes directly from elastic to completely fractured regimes. This process occurs with no plasticity stages between these two regimes. Importantly, graphene presents a similar fracture process.The elastic properties calculated with both DFT and MD are in good agreement.

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Section: Resultsmentioning

confidence: 99%

“…Importantly the VM values provide useful information on the fracture process since they reveal the fracture point or region. Details about the VM calculations can be found in the LAMMPS manuals [29] and in the reference [26].…”

Section: Resultsmentioning

confidence: 99%