Modeling and simulation of nanostructures and nanostructured materials
| Full text | |
| Author(s): |
de Sousa, J. M.
;
Botari, T.
;
Perim, E.
;
Bizao, R. A.
;
Galvao, Douglas S.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | RSC ADVANCES; v. 6, n. 80 2016. |
| Web of Science Citations: | 18 |
| Abstract | |
Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like carbon nitride membranes through fully atomistic reactive molecular dynamics simulations. We have analyzed three different structures of these CN families, the so-called graphene-based g-CN, triazine-based g-C3N4 and heptazine-based g-C3N4. The stretching dynamics of these membranes was studied for deformations along their two main axes and at three different temperatures: 10 K, 300 K and 600 K. We show that g-CN membranes have the lowest ultimate fracture strain value, followed by heptazine-based and triazine-based ones, respectively. This behavior can be explained in terms of their differences in density values, topologies and types of chemical bonds. The dependency of the fracture patterns on the stretching directions is also discussed. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support type: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |