Molecular insights into inelasticity and fracture mechanics of nanostructured porous carbon

Nanostructured porous carbon materials are gaining significant interest for a wide range of applications, particularly as electrode materials for electrochemical storage. In this work, the mechanical and fracture properties of nanostructured porous carbon are investigated using all atom molecular dynamics simulations. The models are generated using the methodology developed in our previous study (Patel et al., 2024). First, the effect of density on tensile deformation up to fracture is investigated. To further study the fracture behaviour, tensile deformation on notched systems was simulated and quantified by calculating the fracture toughness, K I C and the critical energy release rate, G C . As the crack length to height ratio, a / h increases, the fracture strength, σ f decreases. The K I C and G C increases with a / h . To analyse the structural response to compaction, the inelastic behaviour was investigated by conducting uniaxial compression tests, particularly those under cyclic loading with increments in maximal applied strain per cycle. The increase in dissipated energy along with increasing residual deformation suggest very large plastic-like deformation. Pronounced tension–compression asymmetry is reported. The present investigations offer an initial yet comprehensive molecular-level understanding of the mechanical response of nanostructured porous carbon.