Mechanical properties of template-based 3D graphene foams via multiscale modeling

Nanoporous graphene foams fabricated via template-based chemical vapor deposition (CVD) exhibit excellent tensile properties, including self-stiffening modulus, ductile fracture behavior, and exceptional damage tolerance at ultra-low densities, making them highly promising flexible electronics. However, the underlying mechanisms behind these properties remain unclear. Here, we propose an innovative approach to constructing template-based 3D graphene models by integrating computational algorithms to simulate the synthesis process and resulting structural morphology. Molecular dynamics (MD) and finite element (FE) simulations are then employed to analyze the tensile and compressive properties of the obtained 3D graphene foams. Additionally, scaling laws are derived to describe the relationship between mechanical properties and relative density, validated against experimental CVD data, confirming the accuracy and validity of this work. Finally, we conduct a detailed quantitative analysis of the microstructural mechanisms driving self-stiffening and the transition from brittle to ductile fracture. This study offers valuable insights into the deformation mechanisms and energy absorption characteristics of template-based 3D graphene, enhancing our understanding of the structure-property relationships and expanding its potential applications.