Cross-Hub synergies advance reduced rare earth magnet discovery

Experimentally constructed phase diagram (top) used for input along with DFT energetics to inform the thermodynamic database with CALPHAD method to predict phase boundaries (bottom) at 1050 °C.  The two diagrams are in strong agreement (o-3 phase and x-2 phase region).
Experimentally constructed phase diagram used for input along with DFT energetics to inform the thermodynamic database with CALPHAD method to predict phase boundaries (bottom) at 1050 °C.  The two diagrams are in strong agreement (o-3 phase and x-2 phase region).

CMI researchers from Ames National Laboratory, Lawrence Livermore National Laboratory and Oak Ridge National Laboratory  conducted the activity for this highlight

Innovation 
Collaborative efforts across the hub is driving materials discovery for critical rare earth free magnets using iron rich Fe-Ce-Zr system.

Achievement
Multiscale modeling and experiments from LLNL, ORNL, and Ames led to mapping the iron-rich portion of the ternary Fe-Ce-Zr phase diagram, where Ames has discovered 2 new compounds, enabling the computational thermodynamics team to predict solubility and phases to form for a range of temperature and compositions. 

Significance and Impact
Computational aided design for materials discovery to predict phase behavior of Fe-Ce-Zr magnetic systems. 

Hub Target Addressed 
Develop and deploy scientific tools that accelerate the development of relevant technologies.

Experimentally constructed phase diagram (top) used for input along with DFT energetics to inform the thermodynamic database with CALPHAD method to predict phase boundaries (bottom) at 1050 °C. The two diagrams are in strong agreement (o-3 phase and x-2 phase region).
DFT energetics to inform the thermodynamic database with CALPHAD method to predict phase boundaries at 1050 °C.  The two diagrams are in strong agreement (o-3 phase and x-2 phase region).