Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm 2 Fe 17 X 3 (X=C, N) by Substituting La or Ce for Sm
Designing a permanent magnet with reduced critical rare-earth content is of paramount importance in the development of cost-effective modern technologies. By performing comprehensive first-principles calculations, we investigate the potential avenues for reducing the critical rare-earth content in Sm 2 Fe 17 N 3 and Sm 2 Fe 17 C 3 by making a La or Ce substitution for Sm. The calculated magnetic properties of base compounds are in good agreement with the previous low-temperature (4.2-K) experimental measurements, and they show a large axial anisotropy. Although La or Ce substitution results in a slight reduction of magnetic anisotropy, the magnetic moments of Fe atoms mostly remain unchanged. Specifically, large axial anisotropies of 7.2 and 4.1 MJ/m 3 are obtained for SmCeFe 17 N 3 and SmLaFe 17 N 3 , respectively. These values of anisotropies are comparable to the state-of-the-art permanent magnet Nd 2 Fe 14 B. The foremost limitation of Sm 2 Fe 17 X 3 magnets for practical application is the formation nitrogen or carbon vacancies at high temperatures. By calculating the N- (C)- vacancy formation energy, we show that La or Ce substitution enhances the vacancy formation energy. Here, this enhanced vacancy formation energy will likely improve the thermodynamic stability of these alloys at high temperatures. Therefore, La- or Ce-substituted Sm 2 Fe 17 C 3 and Sm 2 Fe 17 N 3 compounds are promising candidates for high-performance permanent magnets with substantially reduced rare-earth content.