Ab initio calculations of Nb-based MAX phases as bond coats for thermal barrier coatings

Thermal barrier coatings (TBCs) are essential to the reliable high-temperature operation of gas turbines and engines. They comprise a ceramic top coat (TC), a metallic bond coat (BC), and a superalloy substrate. Metallic BCs are common, but they require a minimal difference in the coefficient of thermal expansion (CTE) between the TC and substrate. Among ceramic materials, MAX phases have high CTE. This study reports our use of ab initio calculations to assess the suitability of MAX phases as TBCs. We model Nb-based MAX phases with 211 and 312 structures that have Al or Si at the A sites and C or N at the X sites. We use the quasi-harmonic approximation to calculate the Young's moduli and CTEs of the materials with respect to temperature. The Nb 2 SiN MAX phase appears as the most suitable for use as a BC between various ceramic TCs and an Inconel-718 substrate. It is predicted to be effective in relieving thermal stresses due to its high CTE of 10.882 × 10 − ⁶ K −1 at 1273 K. The results indicate that carbide MAX phases with high Young's modulus and low CTE should be used with caution. They may not accommodate thermal stresses as effectively, potentially leading to material failure or reduced performance. Overall, our study indicates the potential of Nb-based MAX structures for use as BCs.