CMI Project 4.1.1 Advanced computational thermodynamics and kinetics

This crosscutting project will develop, validate, and exercise computational thermodynamics, microstructure evolution and ab initio methods, and alloy optimization software packages, including their integration into high-performance software packages, to improve efficiency in rare earth metal production and design and processing of new and existing magnets. By design, this project welcomes collaborations across the Critical Materials Innovation Hub and is not topic limited. The modeling tools developed will be used to study new materials for alloy design and integrate new models for process optimization. This work focuses on rare earth metal production and REE and critical REE-free permanent magnet formulations.