Electron theory on grain-boundary structures and local magnetic properties of neodymium magnets

Abstract

A fundamental understanding of microstructures is indispensable in improving neodymium-magnets performance at high temperatures. Thus, it is of significant importance to clarify atomic structures and local magnetic properties of interphase interfaces in microstructures, based on electron theory. We studied interfaces between the main phase of neodymium magnets, Nd2Fe14B, and a subphase NdOx using massively parallel first-principles electronic-structure calculations with the K computer. As well as the known Cu-addition effect on wettability improvement in metallic Nd subphase, we recognized that some of the added Cu atoms at the (001) interface improve the local magnetic anisotropy of Nd at the interface. Furthermore, we found that the substitution of Fe in the (001)-surface of main-phase grains with Zn can also improve the stability of magnetic anisotropy.