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- W4286750854 abstract "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 sp2 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. Keywords: Reactive Molecular Dynamics, DFT, Mechanical Properties, Carbon Allotrope," @default.
- W4286750854 created "2022-07-23" @default.
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- W4286750854 date "2022-07-20" @default.
- W4286750854 modified "2023-09-26" @default.
- W4286750854 title "A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations" @default.
- W4286750854 doi "https://doi.org/10.48550/arxiv.2207.10133" @default.
- W4286750854 hasPublicationYear "2022" @default.
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