Ab initio study of alloying of MnBi to enhance the energy product

High energy density magnets are preferred over induction magnets for many applications, including electric motors used in flying rovers, electric vehicles, and wind turbines. However, several issues related to cost and supply with state-of-the-art rare-earth-based magnets necessitate development of high-flux magnets containing low-cost earth-abundant materials. Here, by using first-principles density functional theory, we demonstrate the possibility of tuning magnetization and magnetocrystalline anisotropy of one of the candidate materials, MnBi, by alloying it with foreign elements. By using density functional theory in the high-throughput fashion, we consider the possibility of various metal and non-metal elements in the periodic table occupying empty sites of MnBi and found that MnBi-based alloys with Rh, Pd, Li, and O are stable against decomposition to constituent elements and have larger magnetization energy product compared to MnBi. Combined with other favorable properties of MnBi, such as high Curie temperature and earth abundancy of constituent elements, we envision the possibility of MnBi-based high-energy-density magnets.

Automated summary

The study demonstrates the possibility of tuning magnetization and magnetocrystalline anisotropy of MnBi by alloying it with elements like Rh, Pd, Li, and O, which are stable and have larger magnetization energy product compared to MnBi. The potential development of high-energy-density magnets based on MnBi, with other favorable properties such as high Curie temperature and earth abundancy of constituent elements, is envisioned.