| Full text | |
| Author(s): |
De Sousa, J. M.
[1]
;
Aguiar, A. L.
[2]
;
Girao, E. C.
[2]
;
Fonseca, Alexandre F.
[3]
;
Coluci, V. R.
[4]
;
Galvao, D. S.
[3, 5]
Total Authors: 6
|
| Affiliation: | [1] Inst Fed Piaui IFPI, BR-64770000 Sao Raimundo Nonato, Piaui - Brazil
[2] Univ Fed Piaui, Dept Fis, BR-64049550 Teresina, Piaui - Brazil
[3] Univ Estadual Campinas, Inst Phys Gleb Wataghin, Appl Phys Dept, BR-13083970 Campinas, SP - Brazil
[4] Univ Campinas UNICAMP, Sch Technol, BR-13484332 Limeira, SP - Brazil
[5] State Univ Campinas UNICAMP, Ctr Comp Engn & Sci, BR-13083859 Campinas, SP - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Chemical Physics; v. 547, JUL 1 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
Membranes of carbon allotropes comprised solely of densely packed pentagonal rings, known as penta-graphene, exhibit negative Poisson's ratio (auxetic behavior) and a bandgap of 3.2 eV. In this work, we investigated the structural stability, mechanical and fracture properties of nanotubes formed by rolling up penta-graphene membranes, the so-called penta-graphene nanotubes (PGNTs). Single-walled PGNT of three distinct configurations: (n, 0), and two types of (n, n) (here called alpha and beta) were studied combining first-principles calculations and reactive molecular dynamics simulations. Our results showed Young's modulus values of 680-800 GPa, critical strain of 18-21%, ultimate tensile stress of 85-110 GPa, and Poisson's ratio values ranging from -0.05 to -0.30 (auxetic behavior). During stretching at room temperature, we observed a transition from beta-(n, n) to alpha-(n, n) PGNT near the critical strain. Fracture of PGNTs starts at the bonds that are mostly aligned to the stretching direction and after nanotube radial collapse. (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 |
| FAPESP's process: | 18/02992-4 - Carbon Nanostructures: Modeling and Simulations |
| Grantee: | Alexandre Fontes da Fonseca |
| Support Opportunities: | Regular Research Grants |