Advanced Concepts of Cellular Automata Modeling of Microstructure-Controlled Internal Oxidation

Abstract This study presents an advanced cellular automata model for simulating high-temperature corrosion processes in nickel-based superalloys, with a particular focus on internal oxidation phenomena. Building upon previous work, this enhanced model addresses the limitations of Wagner’s theory by incorporating three-dimensional diffusion, precipitation growth and dissolution, and the influence of grain boundary diffusion. Integrating thermodynamic data, the model simulates the formation of oxide layers and precipitates, predicting oxidation behavior under various conditions. The final model shows good agreement with experimental data and was used to investigate the influence of aluminum on the oxidation behavior of Ni–Cr alloys. The results clearly show that an Al content of 2.5 wt% leads to a discontinuous alumina layer, whereas a continuous barrier with correspondingly improved corrosion properties forms at 5 wt% aluminum and above. Through these insights and the possibility of broad application to a wide range of alloy systems and corrosion conditions, the advanced cellular automata approach enables a more comprehensive understanding of corrosion mechanisms and contributes to the development of corrosion-resistant materials for high-temperature applications.