Site preference of dopant elements in Nd2Fe14B

Ab initio calculations of formation energy and mixing energy for (Nd,R)2(Fe,Co)14B [R = rare-earth elements other than Nd] are presented to address the site preference of dopants and the corresponding magnetic properties. Contrasting trends between magnetic calculations and non-magnetic calculations are discussed in conjunction with the nature of localized moments in the metallic ferromagnetism at high temperatures. Implications on the optimal heat treatment temperature to maximize the intrinsic properties are discussed referring to the experimental Curie temperature.