Molecular Dynamics Investigation of energy absorption of crystalline 3D porous carbon-based structures

Cristiano Woellner, T. Botari, E. M. Perim, and D. S. Galvão

Schwarzites are crystalline, 3D porous structures with stable negative curvature formed of sp2-hybridized carbon atoms 1. These structures present topologies with tunable porous size and shape with unusual mechanical properties 2. In this work, we have investigated the mechanical behavior under compressive/tensile strains and energy absorption of four different Schwarzites, through reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS 3 code. We considered two Schwarzites families, the so-called gyroid and primitive 4 and two structures from each family. Our results 5 show that under mechanical compression these structures can be reduced to half of their original size before structural failure (fracture) occurs. Our results also show remarkable resilience under mechanical compression.

1 A. L. Mackay and H. Terrones, Nature, v352 762 (1991).

2 D. C. Miller, M. Terrones, and H. Terrones, Carbon v96, 1191 (2016).


4 F. Valencia, A. H. Romero, E. Hernandez, M. Terrones, and H. Terrones, New J. Phys. v5, 126.1 (2003).

5 C. F. Woellner, T. Botari, E. Perim, and D. S. Galvao – submitted.