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 oxid...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.展开更多
文摘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.
