Effect of Zr Substitution on the Nd-based Magnets : Theoretical Investigation of (Zr,Nd)(Fe,Ti)₁₂ Compounds

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  • Merkt N. Y.
    Institute of Chemistry, Carl-von Ossietzky University of Oldenburg
  • Erdmann S.
    Institute of Chemistry, Carl-von Ossietzky University of Oldenburg
  • Klüner T.
    Institute of Chemistry, Carl-von Ossietzky University of Oldenburg
  • Sözen H. İ.
    Institute of Chemistry, Carl-von Ossietzky University of Oldenburg

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  • Effect of Zr Substitution on the Nd-Based Magnets: Theoretical Investigation of (Zr,Nd)(Fe,Ti)<sub>12</sub> Compounds

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<p>  This research aims to identify an alternative solution for the Nd2Fe14B magnet in light of the scarcity of rare-earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of partial substitution of Nd with the transition metal (TM) Zr within the ThMn12 structure, focusing specifically on the (Zr0.5Nd0.5)Fe11Ti compound. In order to gain a comprehensive understanding, an investigation of intrinsic and magnetic properties, including saturation magnetization (MS), Curie temperature (TC) and magnetic anisotropy energy (MAE), is carried out on binary to quinary compounds RFe11-yTiy (R: Nd, Zr and Zr0.5Nd0.5, y: 0 ≤ y ≤ 1) and (Zr0.5Nd0.5)Fe10CoTi. The substitution of Ti at different concentrations for thermodynamic stabilization is studied in ternary and quaternary compounds RFe12-yTiy (0 ≤ y ≤ 1). In addition, the influence of Co on phase stability and intrinsic magnetic properties is studied in the quinary compound (Zr0.5Nd0.5)Fe10CoTi. Special attention is given to the treatment of the 4f-electrons of Nd and their interaction with the 3d-electrons. Theoretical results are compared with available experimental data, although the limited availability of data, especially for Zr-containing compounds, limits the scope of such comparisons. From the literature and our calculations of binary and ternary compounds, we are encouraged to the quaternary and quinary calculations. Promising magnetic properties of an Nd-lean quaternary compound suitable for engineering applications have been identified. In particular, for the quaternary compound ZrNdFe22Ti2, calculated values of |BH|max = 525 kJ/m3 and TC = 783 K are close to those of the Nd2Fe14B magnet.</p>

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