A molecular dynamics study of chemistry-inspired nanoporous aluminum structures

Nanoporous metal structures are of high interest in both academic research and industry due to their tunable mechanical properties and light weight. However, understanding the mechanical properties of these materials is still a challenge. Existing research has demonstrated that among many parameters (relative density, ligament diameter, specific surface area, etc.), topology plays a key role in determining the structural properties. Recent reports have focused mostly on randomly generated Al or Au structures and on several common topologies such as FCC, BCC, and gyroid. This study focuses on an alternative set of topologies reported in the context of the reticular chemistry of nanoporous (non-metallic) crystalline materials. Specifically, by performing a series of molecular dynamics simulations, 22 topologies were examined in terms of yield stress and Young’s modulus, while comparing them to stochastic nanoporous aluminum structures. The results indicate that structures constructed with predefined topologies have superior Young’s modulus and yield strength. Moreover, distinct scaling laws of mechanical properties are observed for different topologies, revealing the relationship between topology and mechanical behavior in nanoporous materials.