First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets

We study the magnetic and electronic properties of Cu-doped Nd2Fe14B/NdOx systems with first-principles calculations in order to understand the roles of Cu in improving the coercivity of Nd-Fe-B permanent magnets. By analyzing the formation energies of several model systems, we find that Cu prefers to be at the interface. We conclude that the Cu addition to Nd-Fe-B magnets is a practical way of not only increasing the anisotropy of Nd atoms at the interface but also of lessening the magnetic coupling between the Nd and Fe atoms. Particularly, substituting Fe at the interface of the main phase with Cu works effectively in terms of improving the magnetic anisotropy in Nd atoms. This may explain the coercivity improvements reported recently.