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

TL;DR

This study uses reactive molecular dynamics simulations to explore the mechanical properties and energy absorption capabilities of various Schwarzite structures, revealing their resilience and potential for applications requiring porous, stable materials.

Contribution

First comprehensive atomistic simulation analysis of Schwarzites' mechanical behavior under compression, highlighting their resilience and energy absorption properties.

Findings

Schwarzites exhibit remarkable resilience under compression.

They can be compressed to half their original size before fracturing.

Different topologies show similar mechanical robustness.

Abstract

Schwarzites are crystalline, 3D porous structures with 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 strains and energy absorption of four different Schwarzites, through reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. 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.