Fracture Mechanics of Tetragraphene: Effects of Structural Variations and Loading Conditions

Despite the promising electronic properties of graphene, its lack of an intrinsic bandgap limits its applicability in semiconductor technologies. This has catalyzed the investigation of newly developed two-dimensional carbon materials, including tetragraphene (TG), a quasi-2D semiconducting material featuring a combination of hexagonal and tetragonal rings. This study aims to investigate the mechanical and fracture behaviors of TG using density functional theory (DFT) and molecular dynamics (MD) simulations, studying two distinct atomic configurations of tetragraphene. DFT simulations assess the mechanical properties, while MD simulations explore the fracture dynamics subjected to mixed mode I (opening mode) and mode II (in-plane shear mode) loading. Our analysis focuses on the influence of loading phase angle, crack edge chirality, crack tip configuration, and temperature on crack propagation paths and critical stress intensity factors (SIFs) in TG structures. Our results show that the critical SIF varies by 12.5–21% depending on the crack chirality. Across all loading conditions, increasing the temperature ranging from 300 K to 2000 K reduces the critical SIF by 10–45%, with the largest reductions observed under pure mode I loading. These outcomes offer important insights into the structural integrity of TG and inform its potential integration into flexible nanoelectronic devices, where mechanical reliability is essential.