Fig. 4: MD simulations for the fracture strength of different width-scale Ti₃C₂T_x monolayers with possible FIB-induced edged defects.

a MD simulation of Ti₃C₂T_x nanoribbon tensile test. The colored triangles in the dashed box represent edge defects in the sample model. In the ball-and-stick model, the orange spheres represent Ti atoms and the blue spheres represent C atoms. The dash line box in the Ti₃C₂T_x monolayers shows ball bar models of the atomic structures with representative edge defects, where I, II, III stand for the three width scales (I with a size of 122 × 95 Å, II with a size of 122 × 142 Å, III with a size of 122 × 190 Å), ‘A’ and ‘Z’ denote ‘armchair’ and ‘zigzag’, respectively. A₁, A₄, and A₇ represent small edge defect ‘armchair’ models, which increase in width size sequentially. A₂, A₅, and A₈ represent medium edge defect ‘armchair’ models, which increase in width size sequentially. A₃, A₆, and A₉ represent large edge defect ‘armchair’ models, which increase in width size sequentially. The serial number of the ‘zigzag’ model is the same. More specific model names are summarized in Supplementary Table 3. b The stress ratios obtained from the simulation results, where σ₀ is the ideal fracture strength of Ti₃C₂T_x monolayer without defects, and σ_m is the simulated value of Ti₃C₂T_x monolayer with edge defects. Simulated data is marked with the corresponding width scale and defect name. The shaded areas represent the ratio of experimentally measured fracture strength versus the ideal fracture strength σ₀, the colors of the shaded areas correspond to the colors in (a).