Tuning Mechanical Properties of 3D Graphene Nanostructures via Hollow Gyroid Geometry

3D graphene‐based architectures offer a promising strategy to overcome the limitations associated with restacking and aggregation in 2D graphene sheets. Among these, recently fabricated 3D graphene structures with hollow‐walled gyroid geometry, which are characterized by triply periodic minimal surfaces, demonstrate notable potential for enhanced mechanical performance and structural integrity. This study investigate the influence of hollow diameter, temperature, and strain rate on the mechanical behavior and fracture mechanisms of graphene gyroid nanostructures using molecular dynamics simulations. The results reveal critical role of the hollow diameter in modification of mechanical properties. Smaller diameters promote localized stress concentrations and early crack initiation at strut junctions, leading to lower tensile strength and stability, while larger diameters facilitate more uniform stress distribution and delay crack propagation, resulting in superior mechanical performance. Stress–strain curves exhibit serrated behavior, indicating repeated cycles of crack initiation and arrest, which enable the structure to redistribute stress and delay catastrophic failure. Additionally, mechanical properties are found to be highly sensitive to temperature and strain rate, with tensile strength decreasing at higher temperatures due to intensified atomic vibrations, and increasing at higher strain rates due to restricted defect mobility and limited structural relaxation.