| Full text | |
| Author(s): |
Brandao, W. H. S.
;
De Sousa, J. M.
;
Aguiar, A. L.
;
Galvao, D. S.
;
Ribeiro, Luiz A.
;
Fonseca, Alexandre F.
Total Authors: 6
|
| Document type: | Journal article |
| Source: | MECHANICS OF MATERIALS; v. 183, p. 12-pg., 2023-05-31. |
| Abstract | |
Pentahexoctite (PH) is a pure sp2 hybridized planar carbon allotrope whose structure consists of a symmetric combination of pentagons, hexagons, and octagons. The proposed PH structure was shown to be an intrinsically metallic material exhibiting good mechanical and thermal stability. PH nanotubes (PHNTs) have also been proposed, and their properties were obtained from first principles calculations. Here, we carried out fully-atomistic simulations, combining reactive (ReaxFF) molecular dynamics (MD) and density functional theory (DFT) methods, to study the PHNTs elastic properties and fracture patterns. We have investigated the mechanical properties behavior as a function of the tube diameter and temperature regimes. Our results showed that the PHNTs, when subjected to large tensile strains, undergo abrupt structural transitions exhibiting brittle fracture patterns without a plastic regime. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 20/02044-9 - Modeling and simulation of physical properties of materials |
| Grantee: | Alexandre Fontes da Fonseca |
| Support Opportunities: | Regular Research Grants |