Comparing mechanism response and thermal conductivity of Ti₃C₂ and Ti₃C₂O₂

This study uses molecular dynamics to investigate the effect of various temperatures and sample sizes on the mechanical mechanism and thermal conductivity of Ti 3 C 2 and Ti 3 C 2 O 2 Mxenes. The size of the Mxenes decides the severity of the crack and the von Mises stress clustering. The elastic phase trend of Ti 3 C 2 materials in different sizes follows Hooke’s law, while the complex elastic trend is for the Ti 3 C 2 O 2 models. The material toughness of Ti 3 C 2 is relatively high, and the material’s response to the force is relatively stable and linear during the process of being subjected to pressure. The Ti 3 C 2 O 2 Mxene presents a low toughness, low stability, and easier breakage during stress due to the complex structure and the formation of anatase and rutile TiO 2 phases. The thermal conductivity decreases when the temperature increases or the material sizes decrease for both materials. Notably, Ti 3 C 2 shows superior thermal conductivity in comparison to the Ti 3 C 2 O 2 Mxene.