A DFT-Based Descriptor to Predict the Water Vapor Corrosion Resistance of Rare-Earth Monosilicates.

Abstract

Rare-earth monosilicates are used as environmental barrier coatings (EBCs) due to their excellent water vapor corrosion resistance. However, existing experimental studies on the water vapor corrosion behavior of rare-earth monosilicates are discrepant and even contradictory. Previous theoretical investigations on water vapor corrosion resistance mainly focus on a Mulliken analysis of Si-O bonds in the monosilicates. In this study, the structural and electronic properties of rare-earth monosilicates have been studied by density functional theory (DFT) calculations, and a descriptor correlated to the corrosion resistance has been developed. The maximum isosurface value of the valence band maximum (VBMFmax) can be used to predict the water vapor corrosion resistance of RE2SiO5. The results show that RE2SiO5 with a smaller VBMFmax may have better water vapor corrosion resistance.