| Full text | |
| Author(s): |
Brandao, W. H. S.
;
Aguiar, A. L.
;
Ribeiro Junior, L. A.
;
Galvao, D. S.
;
De Sousa, J. M.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | Chemical Physics; v. 563, p. 7-pg., 2022-08-31. |
| 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 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. (AU) | |
| FAPESP's process: | 20/02044-9 - Modeling and simulation of physical properties of materials |
| Grantee: | Alexandre Fontes da Fonseca |
| Support Opportunities: | Regular Research Grants |