Potential High-Performance Magnet: Fe- and Zr-Alloyed Ce2Co17

By performing comprehensive first-principles calculations, we study the hard magnetic properties of Ce2Co17 and Ce2Fe17 under Zr doping with varying Co concentrations, given the substantial experimental success of Zr in improving the magnetic anisotropy energy (MAE) in Ce2Co17 and Sm2Co17. We find that the magnetic properties of these alloys become comparable to state-of-the-art magnetic materials by doping with two elements, Zr and Fe, with potential-energy products BHmax of 40 MGOe. The Zr substitution is particularly helpful for improving the MAE, leading to a magnetic hardness parameter K-1/mu M-0(s)2 that significantly exceeds unity for a substantial range of Co concentrations (between 60% and 100% of the 3d-element concentration). The calculated MAE exhibits a strong dependence on the Co concentration, indicative of a likely valence fluctuation with Co alloying, and shows a maximum value of 7.78 MJ/m(3) for 60% Co doping. Thus, upon experimental verification, these alloys may become competitors to the better-known permanent-magnet materials Nd2Fe14B and SmCo5.