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Due to the resource criticality of rare-earths (RE), an alternative to thewell-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements isrequired. In this work, density functional theory (DFT) calculations toinvestigate the influence of partial Nd substitution with more abundantelements (X: Y and Ce) in ThMn$_{12}$-type (Nd,X)Fe$_{11}$Ti compounds wereperformed. In order to have a systematic understanding, the intrinsic magneticproperties such as the saturation magnetization $M_S$, Curie temperature $T_C$and magnetocrystalline anisotropy energy, are screened starting from binariesRFe$_{12}$ (R: Y, Ce and Nd), and only considering the spin magneticcontribution in case of the $f$ electrons. Ti is considered for thethermodynamic stabilization and different concentrations of Ti are taken intoaccount for ternaries RFe$_{12-y}$Ti$_y$ and quaternaries(Nd,X)Fe$_{12-y}$Ti$_y$ (0.5$\le$ $y$ $\le$1). In addition, the effect ofnitrogenation is examined for each considered compound. In case of(Nd,Y)Fe$_{11}$Ti, $|BH|$$_{max}$ is found to be 384 kJ/m$^3$ and $T_C$ iscalculated to be 595 K. Similarly, $|BH|$$_{max}$ and $T_C$ are calculated tobe 365 kJ/m$^3$ and 593 K for (Nd,Ce)Fe$_{11}$Ti magnet, respectively. Both 50% Nd-lean magnets exhibit higher $|BH|$$_{max}$ compared to Sm$_2$Co$_{17}$ and$T_C$ than Nd$_2$Fe$_{14}$B. For both cases, the theoretical magnetic hardnessfactor $\kappa$ is calculated to be 1.20, which qualifies them as goodcandidates for RE-lean permanent magnets.

Masterthesis: Ab Initio Magnetic Properties of Rare-Earth Lean Nd-based Hard Magnets