Computational Study of Volatile Aluminum Hydroxide

Abstract

Reactivity and compatibility of oxides with other materials and with each other plays a significant role in choice of materials for developing Thermal Barrier Coatings (TBCs) or Environmental Barrier Coatings (EBCs) for use in combustion environments. Aluminum oxide is one material with potential for these applications. However, the oxide coating itself can be eroded away by reaction with hot water vapor in a combustion environment, forming volatile hydroxides. Aluminum oxide can react with water vapor to form a volatile aluminum hydroxide. We are performing a computational study of the gas phase molecule aluminum hydroxide. The ultimate goal of this study is to obtain a reliable value of the enthalpy of formation of aluminum hydroxide. The software we are using is the GAMESS ab initio package. Presently we are to the stage of optimizing the geometry of the molecule. Results to date will be presented.