Atomistic Simulation of Solid- and Liquid-Phase Redox Processes in Iron–Oxygen System

This thesis investigates solid- and liquid-state redox processes in iron–oxygen systems using a multiscale simulation framework combining density functional theory, Monte Carlo simulations, molecular dynamics, and machine learning interatomic potentials. Thermodynamic stability, diffusion, and reaction mechanisms of iron oxides are analyzed under varying oxygen chemical potentials. In the liquid phase, transport properties and oxidation behavior of Fe–O melts are studied at high temperatures. The results provide atomistic insight into iron-based energy carrier systems and contribute to the understanding of oxidation and reduction processes relevant to energy storage and conversion.