Physicochemical nature of iron oxidation in a damp atmospheric condition

摘要

The surface oxidation patterns of iron or low-carbon steels are critical to their life when serving in typical damp environments. An accurate determination of the oxidation pattern entails tracking the iron atoms oxidized at the iron/steel-moisture interface. Using a quantum chemistry-based force field that is capable of simulating chemical reactions, this paper studies the process of iron oxidation under a typical moist condition. The oxidation of iron surface was found to be highly thermodynamic and dependent on the availability of reactants. A triplex structure was formed at the end of a three-stage oxidation process to reduce the overall oxidation speed. The results from this study shed light on the atomistic mechanism of iron oxidation; therefore can be used to guide the protection of general ferrous-based iron/steel structures.