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

Author(s)

Woellner, Cristiano F. ^{[1, 2]} ; Botari, Tiago ^[2] ; Perim, Eric ^[2] ; Galvao, Douglas S. ^{[1, 2]}

Affiliation

^[1] Univ Estadual Campinas, Ctr Computat Engn & Sci, Campinas, SP - Brazil

^[2] Univ Estadual Campinas, Dept Appl Phys, BR-13083859 Campinas, SP - Brazil

• Document type: Journal article
• Source: MRS ADVANCES; v. 3, n. 8-9, p. 448-453, 2018.
• Web of Science Citations: 1

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: 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures
• Grantee: Cristiano Francisco Woellner
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• 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