Exploring the Early Stages of Corrosion with ab initio Adaptive Kinetic Monte Carlo Simulations of Non-Equilibrium Oxides

The early stages of corrosion in Ni-alloys are dominated by kinetically favorable, non-equilibrium layers comprising normally immiscible oxides. The ionic transport across these highly defective layers mediates their continued growth and the oxidation the substrate alloy. While at longer time scales, the phase segregation of the non-equilibrium layer into thermodynamically stable phases is key to long term passivation of the alloy. In order to simulate the atomistic kinetics on such long-time scales in a natural manner, we employ the state-of-the-art ab initio adaptive kinetic Monte Carlo method. We detail our key findings in regards to the importance of correlation and magnetic order.