First-principles study on the enhancement of structure stability and magnetocrystalline anisotropy energy of L10-ordered Mn1−xFexAlC compound for permanent magnet application

L10-MnAl exhibits excellent magnetic properties and could be used as a candidate to fill the gap between hard ferrite and rare-earth based permanent magnet (PM) applications. However, one of the major problems with L10-MnAl is that the structure is metastable and decomposes to other structural phases at higher temperature. Therefore, enhancing the structure stability of L10-MnAl is essential for PM applications. We studied the prospect of improving the structural stability and increasing the uniaxial magnetic anisotropy energy (Ku) of the L10-MnAl structure in this work. It is found that C-doping at the 1d interstitial site enhanced the structure stability of the compound. Moreover, Fe substitution on Mn sites shows a significant increase in the uniaxial magnetic anisotropy energy (Ku). Therefore, the electronic structure and magnetic properties of L10-ordered Mn1−xFexAlC (x = 0, 0.125, 0.250, 0.375, 0.50, 0.625, 0.75, and 0.87) alloys are investigated by using the first-principles calculations. The results show that x = 0.375 Fe content in the L10-MnAl alloy and 6% doping of C maintained the structural stability and provided a maximum value of Ku = 2.13 (MJ/m3), which is 25% higher than for the pristine L10-MnAl, making it suitable for permanent magnet applications.