Corrosion of barium aluminosilicates by water-vapour: An investigation from first principles

Theoretical studies on the water-vapour corrosion resistance of barium aluminosilicates were carried out using Mulliken analysis based on first principles. The Mulliken population of Si-O bonds in different barium aluminosilicates was calculated. The water-vapour corrosion resistance of them was predicted based on these calculation results. In order to verify the prediction results, four barium aluminosilicate powders were synthesized by sol-gel method, and the water-vapour corrosion behaviour of these materials was studied at 1250 °C in an atmosphere of 50%H₂O-50%O₂ water-vapour flowing at a rate of 0.85 mm/s. The experimental results were consistent with the predictions by first principles. This work suggested a methodology for design and selection of silicate materials with good water-vapour corrosion resistance.