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

Abstract 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%H 2 O–50%O 2 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.