Density Functional Theory Calculations of MXene Effect on Interfacial Strengths in Thermal Barrier Coating

In this work, density functional theory (DFT)-based calculations are carried out to determine the effect of MXene layer on the interfacial strength in the thermal barrier coatings (TBCs). For comparison, TBC atomistic models with and without the MXene layer are constructed. The interfacial strengths are calculated. The results show that the addition of the Ti₃C₂ MXene layer with a hydroxyl (-OH) functional group improves the adhesion between the topcoat and bond coat thereby creating a robust TBC system.