Presentation Information
[P2-5]Accelerated Discovery of Rare-Earth-Free Permanent Magnets through High-Throughput Computation
*Md Junaid Afsar Jami1, Nitish Bhagat1, KG Suresh1, Amrita Bhattacharya1 (1. IIT Bombay (India))
Keywords:
Permanent Magnets,Rare-Earth Free,Data-mining,High Throughput,Binary alloys
We present a high-throughput approach to identify novel rare-earth-free permanent magnets, focusing on binary alloys. Our methodology integrates data-mining techniques applied to the Materials Project database with tailored screening criteria and first-principles calculations of magnetic properties. The screening process systematically eliminates materials that do not meet essential criteria such as stability, magnetic ordering, and uniaxial magnetic anisotropy, leading to a refined selection of promising candidates. Among these, ZnFe and Fe8N emerge as particularly promising compounds. Ab initio calculations predict that ZnFe, in its defect-free form, exhibits a saturation magnetization of 1.15 T, a uniaxial magnetocrystalline anisotropy of 0.75 MJ/m3, and a Curie temperature of 1230 K. Similarly, Fe8N, which crystallizes in a tetragonal (I4/mmm) structure, shows a saturation magnetization of 1.21 T and a stable ferromagnetic ground state. The stability of both compounds is further confirmed by negative formation energies, phonon dispersion calculations, and elastic stability criteria, indicating their potential experimental realization. Electronic structure analysis reveals a metallic nature in both materials, with dominant Fe-d contributions near the Fermi level, ensuring robust magnetic interactions. These findings highlight ZnFe and Fe8N as strong candidates for next-generation rare-earth-free permanent magnets. The study underscores the efficacy of data-driven high-throughput screening in discovering novel magnetic materials and proposes ZnFe and Fe8N as platforms for further theoretical and experimental validation in the quest for sustainable, high-performance permanent magnets.
