Paudel Tula R, Lama Bhubnesh, Kharel Parashu
Department of Physics, South Dakota School of Mines and Technology Rapid City SD 57701 USA
Department of Physics, South Dakota State University Brookings SD 57707 USA.
RSC Adv. 2021 Sep 17;11(49):30955-30960. doi: 10.1039/d1ra05007a. eCollection 2021 Sep 14.
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.
在包括用于飞行漫游车、电动汽车和风力涡轮机的电动机在内的许多应用中，高能量密度磁体比感应磁体更受青睐。然而，与最先进的稀土基磁体的成本和供应相关的几个问题使得开发包含低成本且地球上储量丰富的材料的高磁通磁体成为必要。在此，通过使用第一性原理密度泛函理论，我们证明了通过将候选材料之一的MnBi与外来元素合金化来调节其磁化强度和磁晶各向异性的可能性。通过以高通量方式使用密度泛函理论，我们考虑了元素周期表中各种金属和非金属元素占据MnBi空位的可能性，发现含有Rh、Pd、Li和O的MnBi基合金对分解为组成元素具有稳定性，并且与MnBi相比具有更大的磁能积。结合MnBi的其他有利特性，如高居里温度和组成元素在地球上的丰富储量，我们设想了基于MnBi的高能量密度磁体的可能性。
