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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

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Author(s):
Woellner, Cristiano F. [1, 2] ; Botari, Tiago [2] ; Perim, Eric [2] ; Galvao, Douglas S. [1, 2]
Total Authors: 4
Affiliation:
[1] Univ Estadual Campinas, Ctr Computat Engn & Sci, Campinas, SP - Brazil
[2] Univ Estadual Campinas, Dept Appl Phys, BR-13083859 Campinas, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: MRS ADVANCES; v. 3, n. 8-9, p. 448-453, 2018.
Web of Science Citations: 0
Abstract

Schwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. Our results also show they exhibit remarkable resilience under mechanical compression. They can be reduced to half of their original size before structural failure (fracture) occurs. (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
FAPESP's process: 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures
Grantee:Cristiano Francisco Woellner
Support type: Scholarships in Brazil - Post-Doctorate