Leveraged a database of predicted crystal structures to identify novel, stable, rare-earth-free permanent magnet candidates.
Employed high-throughput computational screening to accelerate the discovery process.
Identified four promising candidates (Ta3ZnFe8, AlFe2, Co3Ni2, and Fe3Ge) with desirable magnetic properties and confirmed their dynamic stability.
Fig. 1. The spin-polarized density of states (DOS) for four materials: Ta3ZnFe8, Ga2Fe6B, AlFe2, and Co3Ni2.
Fig. 2. Promising stable and metastable materials and their key properties for permanent magnet applications: point symmetry group, saturation magnetization (Ms), magnetocrystalline anisotropy energy (MAE), Curie temperature (Tc), distance to the convex hull, formation energy, and magnetic hardness coefficient (κ).
Authors
The authors of this work are Alena Vishina, Olle Eriksson, Heike C. Herper from Uppsala University, Sweden, and Alena Vishina is the corresponding author of this work.
Acknowledgement
The authors acknowledged the support of the Swedish Foundation for Strategic Research, the Swedish Research Council (VR), the Swedish Energy Agency, the Knut and Alice Wallenberg Foundation (KAW), STandUPP, eSSENCE, and the ERC.
A. Vishina, O. Eriksson, H.C. Herper, Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures, Acta Materialia 261 (2023) 119348. DOI: https://doi.org/10.1016/j.actamat.2023.119348
Editor: Dr. Jun-Jing He
