Abstract
We study the magnetic properties of the substitution effects in Nd2(Fe, X)14B (X = Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge) by first-principles calculations in order to understand which added elements have the ability to improve the coercivity of Nd–Fe–B magnets. By analyzing the formation energies of these systems and the magnetic anisotropy K1 of Nd atoms, we find that adding Mg, Ca, Sc, Cu, Zn, and Ga into Nd–Fe–B magnets is a useful approach to improve K1, a factor which is strongly related to the coercivity of Nd–Fe–B magnets. This anisotropy improvement is due to the fact that the substitution weakens the orbital coupling between 3d electrons and Nd 5d electrons, allowing the 5d electrons to extend in a uniaxial direction.
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