C02

Project C02 focuses on the thermodynamic, magnetic, catalytic, and spectroscopic properties of Fe-based intermetallic compounds using DFT, and their accurate mapping to local crystalline environment using machine learning. In particular, machine learning interatomic potentials will be constructed considering both the spin and lattice degrees of freedom for atomistic simulations across length- and time-scales. Such an integrated theoretical framework allows us to design rare-earth free permanent magnets, to decipher the catalytic processes, and to interpret the spectroscopies.