Phase stability and coercivity in La2Fe14B magnet

Critical rare-earth free La2Fe14B (2:14:1) has the potential to be a gap permanent magnet. However, La2Fe14B decomposes into La, alpha-Fe, and LaFe4B4 phases below 1067 K. The phase stability and coercivity have been studied in La2Fe14B magnet using first principles DFT (density functional theory) calculation and micromagnetic simulation. For a perfect La2Fe14 B cube (edge length of 256 nm) without any structural defects and soft magnetic secondary phases, the coercivity (8.5 kOe) is reduced to & SIM;40% of its magnetocrystalline anisotropy field (H-A = 20 kOe). Further, the coercivity sharply reduces to 3.2 kOe upon forming a thin layer (2 nm) of alpha-Fe on the surface of the La2Fe14B cube particle. The DFT calculations indicate that a partial replacement of La by other rare-earth (RE) elements can enhance the structural stability of 2:14:1. The gains in cohesive energy are 0.75, 0.10, and 0.33 eV per formula unit in (La0.5RE0.5)(2)Fe14B with RE = Ce, Pr, and Nd, respectively. Stabilizing the 2:14:1 structure and mitigating the formation of soft magnetic structural defects or impurity phases such as alpha-Fe is necessary to develop La2Fe14B based magnet, which can be moderately achieved via partial substitution of La by other rare earth elements such as Ce, Pr, and Nd.