Mechanical Properties of Diamond Schwarzites: From Molecular Dynamics Simulations to 3D Printing

TL;DR

This study combines molecular dynamics simulations and 3D printing to analyze the mechanical properties of diamond schwarzites, revealing their potential as energy-absorbing materials with scale-independent behavior.

Contribution

It introduces a novel multi-scale approach from atomic simulations to 3D printing for diamond schwarzites, highlighting their mechanical robustness and energy absorption capabilities.

Findings

High specific energy absorption (~0.8)

Crush force efficiency maintained in 3D-printed structures

Deformation mechanisms are consistent across scales

Abstract

Schwarzites are porous crystalline structures with Gaussian negative curvature. In this work, we investigated the mechanical behavior and energy absorption properties of two carbon-based diamond schwarzites (D688 and D8bal). We carried out fully atomistic molecular dynamics (MD) simulations. The optimized MD atomic models were used to generate macro-scale models for 3D-printing (PolyLactic Acid (PLA) polymer filaments) through Fused Deposition Modelling (FDM). Mechanical properties under uniaxial compression were investigated for both the atomic models and the 3D-printed ones. Mechanical testings were performed on the 3D-printed schwarzites where the deformation mechanisms were found to be similar to those observed in MD simulations. These results are suggestive of a scale-independent mechanical behavior that is dominated by structural topology. The structures exhibit high specific energy absorption and crush force efficiency ~0.8, which suggest that the 3D-printed diamond schwarzites are good candidates as energy-absorbing materials.