First-principles study on the corrosion resistance of oxygen at Fe-Pb/Bi solid-liquid interface

Oxygen control technology is considered to be one of the most effective means to resist the dissolution corrosion of liquid metals. The mechanism for resisting the dissolution corrosion by oxygen is investigated by the inter-action between oxygen and liquid metals using First-principles calculations. The energetics results indicate that O atom prevents the adsorption of Pb and Bi atoms and the escape of Fe atoms. The electronics characters of the surfaces indicate there is a trend in bonding O and Pb atoms in a certain distance, and the binding of surrounding Fe atoms is strengthened by the adsorbed O atom. These are predicted to be the initial stages of the formation of protective oxide layers. Besides, the increase in the coverage of liquid metals weakens the bond between Fe and O atoms. In addition, Pb and Bi atoms tend to migrate from the position far away from O atom to the Fe matrix by replacing Fe atoms. The O atoms that cover the surfaces uniformly are beneficial to the corrosion resistance of liquid metals. The results of energetics, electronics and dynamic calculations provide indispensable data to understand the corrosion resistance of the O atom in the environment of liquid metals.