First-principles-based framework for discovery and design of sustainable non-rare-earth high-temperature alloy systems

The aim of this STTR program is to develop protocols to discover rare-earth-free/rare-earth-lean magnetic alloys for replacing rare earth (RE) -based alloys for reducing the dependence of supply from China. The development of non-RE high temperature magnetic materials is very challenging. In Phase I, CFDRC in collaboration with its university partner has demonstrated a proof-of-concept computational protocol, based on a first principle based evolutionary algorithm, that can significantly reduce the time and cost of discovering non-RE magnetic materials by screening a number of candidate materials within a short time, thereby shortening development time, and enhancing the chance of success. In Phase II, CFDRC will expand scope of the work and make this protocol robust by including nano and microscale physics so that reliable predictions can be made solely from first-principle. The properties include magnetization, ferromagnetic exchange coupling, magnetocrystalline anisotropy, Curie temperature, magnetization reversal and effects of external magnetic field and high temperature on these magnetic properties. In Phase II, a number of candidates will be screened and, at least, one top ranking alloy will be synthesized and characterized in the laboratory.