Magnets and Magnetic Materials

Permanent magnets are essential to the clean energy transition — electric vehicle motors, wind turbine generators, and industrial drives all depend on high-performance magnets. The dominant materials, NdFeB and SmCo, deliver exceptional energy products but rely on rare-earth elements subject to supply chain concentration, price volatility, and geopolitical risk. Developing rare-earth-free or rare-earth-reduced magnets with competitive performance is one of the most critical materials challenges of the decade. The design space for new magnetic phases is enormous — combinations of transition metals, metalloids, and light elements in various crystal structures create billions of potential candidates — but the physics linking composition and structure to magnetic performance involves complex exchange interactions, magnetocrystalline anisotropy, and domain structure that resist simple screening rules.

Existing approaches to magnet discovery rely on DFT calculation of magnetic moments and anisotropy energies for proposed crystal structures, combinatorial thin-film synthesis of limited composition ranges, or ML models trained on magnetic property databases. DFT calculations are accurate but computationally expensive and evaluate only the structures someone has already proposed. Combinatorial synthesis covers narrow compositional windows and produces thin-film samples whose magnetic properties may not translate to bulk magnets. ML models interpolate well within known magnetic compound families but lack the physical constraints to generate structurally valid candidates in novel chemical spaces — they may predict high magnetic moments for compositions that cannot form stable crystal structures.