Suppressing antiferromagnetic coupling in rare-earth free ferromagnetic MnBi-Cu permanent magnet

Rare-earth free, ferromagnetic MnBi shows a positive temperature coefficient of coercivity from room temperature to 400 K and energy product (BH)max of 17.7 MGOe at 300 K. However, MnBi undergoes a first-order structural phase transformation from a ferromagnetic low-temperature phase (LTP) to a paramagnetic high-temperature phase at 613 K below the Curie temperature (Tc) of 716 K. The transformation is attributed to Mn diffusion into the interstitial site of LTP MnBi unit cell. Interstitial Mn antiferromagnetically couples with the Mn at lattice 2a site, lowering the magnetization. Cu-occupied bipyramidal sites are investigated as a possible means to suppress Mn diffusion into the bipyramidal sites using first-principles calculations based on the density functional theory. Saturation magnetization, magnetocrystalline anisotropy constant (K), and Tc of (Mn0.5Bi0.5)100−xCux (x = 0–33) are reported. The magnetocrystalline anisotropy changes to the out-of-plane direction (x = 13) from the in-plane direction (x = 0.0). Tc decreases gradually to 578 K at x = 33 from 716 K at x = 0.0. The calculations show a slightly lower (BH)max of 15.6 MGOe while it is expected that Cu-occupied interstitial sites will significantly suppress Mn diffusion and raise the temperature of the phase transformation.