Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen

XY Yang and S Xu and LS Liu and ZH Chen and JL Liu, CHEMICAL PHYSICS LETTERS, 831, 140833 (2023).

DOI: 10.1016/j.cplett.2023.140833

The oxidation of Fe-Cr alloy surfaces was performed by reactive molecular dynamics (MD) simulations. The results shown that the addition of Cr caused a slow internal diffusion of oxygen with a thinner oxide layer in the Fe-Cr alloy, indicating improved oxidation resistance. Furthermore, the achievement of the saturation point in the diffusion flux of oxygen in Fe-Cr alloy was closely linked to the oxide structure, the formation of FeO may inhibit further oxidation by preventing more oxygen ions from reaching the unoxidized interior. Therefore, the evolution of oxide structure played a crucial role in improving the oxidation resistance of Fe-Cr alloys.

Return to Publications page