Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co, and Ti within the AlNi-based matrix phase. In this paper, we report the results of first-principles calculations of the site preference of ternary alloying additions in DO3 Fe3Al, Co3Al, and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which correspond to experimental situation, Ti and Fe are found to occupy the α sites, while Co and Ni prefer the γ sites of the DO3 lattice. An important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co is added as a ternary element.
ASJC Scopus subject areas
- Physics and Astronomy(all)