C02

This project will tackle the fundamental aspects of finite temperature magnetism and its interplay with the other degrees of freedom in the Fe-based intermetallic systems, based on density functional theory and dynamical mean field theory methods combined with accurate atomistic simulations. We aim at developing effective descriptors to map between the crystal structures and magnetic properties, tailoring the magnetism and hence the physical properties via substitutional and interstitial alloying, and evaluating the thermodynamic properties upon phase transformations for such materials at both the bulk and nanoparticle limits.