Dominant mechanisms of thermo-mechanical properties of weberite-type RE3TaO7 (RE=La, Pr, Nd, Eu, Gd, Dy) tantalates toward multifunctional thermal/environmental barrier coating applications

Weberite-type RE3TaO7 (RE=La, Pr, Nd, Eu, Gd, Dy) tantalates have been studied as multifunctional thermal/environmental barrier coating materials with working temperatures above 1500 K. This study proposes the dominant mechanisms of their thermo-mechanical properties. The relative ionicity of the RE-O bonds increased with increasing RE+3 ionic radius, which weakened the bond strength and led to decreases in Young's modulus and hardness. A model was proposed to derive the high-temperature thermal conductivity based on the relationship between the phonon thermal conductivity and temperature, and the thermal radiative conductivity was estimated. RE3TaO7 exhibited a lower thermal conductivity than other fluorite-related oxides because its weak bond strength could slow down the phonon speed and enhance the an-harmonic vibrations of the lattices. At low temperatures, the RE atomic weight was a better descriptor of the thermal conductivity than the RE+3 ionic radius, and which could aid in further regulating the thermal conductivity. The thermal expansion coefficients of the different axes were affected by both RE-O and Ta-O bonds when weak RE-O bonds dominated the linear thermal expansion. The low oxygen ion conductivity derived from the strong covalent Ta-O bonds, which increased the activation energy for oxygen hopping in lattices of RE3TaO7. This study elucidates the dominant mechanisms of properties from the characteristics of crystals and chemical bonds, which are significant for high-temperature applications of tantalates.