Comparing mechanism response and thermal conductivity of Ti3C2 and Ti3C2O2

Abstract

This study uses molecular dynamics to investigate the effect of various temperatures and sample sizes on the mechanical mechanism and thermal conductivity of Ti3C2 and Ti3C2O2 Mxenes. The size of the Mxenes decides the severity of the crack and the von Mises stress clustering. The elastic phase trend of Ti3C2 materials in different sizes follows Hooke’s law, while the complex elastic trend is for the Ti3C2O2 models. The material toughness of Ti3C2 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 Ti3C2O2 Mxene presents a low toughness, low stability, and easier breakage during stress due to the complex structure and the formation of anatase and rutile TiO2 phases. The thermal conductivity decreases when the temperature increases or the material sizes decrease for both materials. Notably, Ti3C2 shows superior thermal conductivity in comparison to the Ti3C2O2 Mxene.