Transition-Metal-Induced Uniaxial Anisotropy in YFe3
Abstract
Achieving uniaxial magnetocrystalline anisotropy while preserving high magnetization and thermal stability remains a central challenge in the development of Fe-rich permanent magnets. YFe3 is a promising candidate owing to its saturation magnetization and Curie temperature, but its intrinsic easy-plane anisotropy limits its potential for permanent-magnet applications. Here, we show that selective transition-metal substitution drives an easy-plane-to-easy-axis transition in YFe3. Systematic first-principles screening identifies V, Nb, and Ta as effective dopants, with YFe2.33Ta0.67 exhibiting a large uniaxial magnetocrystalline anisotropy energy of 2.3~MJ/m3. Calculated exchange interactions and atomistic Monte Carlo simulations show that the enhanced anisotropy is achieved while preserving robust ferromagnetic order and high thermal stability. Micromagnetic simulations further reveal that YFe2.33Ta0.67 exhibits the highest coercivity and strongest resistance to irreversible demagnetization, whereas YFe2.33V0.67 achieves a comparable maximum energy product at 300~K. Experimental characterization of V-alloyed YFe3 shows that the YFe3 phase can be retained at low nominal V concentrations (1-3 at.\%) under the employed synthesis and heat-treatment conditions, whereas higher V contents lead to increasingly multiphase samples. Concentration-dependent MAE calculations reveal a sign reversal between approximately 11 and 14~at.\% V, marking the transition from easy-plane to uniaxial easy-axis anisotropy. Consistent with this concentration dependence, electron backscatter diffraction and Kerr microscopy reveal in-plane magnetic domain structures in the experimentally accessible low-V regime. Therefore, our work offers a promising approach to tuning the magnetocrystalline anisotropy of YFe3 while retaining high Curie temperatures.
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BibTeX
@misc{hasan2026transitionmetalinduced,
title = {{Transition-Metal-Induced Uniaxial Anisotropy in YFe$_3$}},
author = {M. Nur Hasan and Bruno L. Fertig and Santa Pile and Rafael M. Vieira and Alena Vishina and Alexander Kovacs and Gotthard Rieger and Stefan Denneler and Samuel J. R. Holt and Martin Lang and Swapneel Pathak and Andrea Petrocchi and Hans Fangohr and Thomas George Woodcock and Thomas Schrefl and Heike C. Herper},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.18303},
eprint = {2610.18303},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.18303},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Transition-Metal-Induced Uniaxial Anisotropy in YFe_3
AU - M. Nur Hasan
AU - Bruno L. Fertig
AU - Santa Pile
AU - Rafael M. Vieira
AU - Alena Vishina
AU - Alexander Kovacs
AU - Gotthard Rieger
AU - Stefan Denneler
AU - Samuel J. R. Holt
AU - Martin Lang
AU - Swapneel Pathak
AU - Andrea Petrocchi
AU - Hans Fangohr
AU - Thomas George Woodcock
AU - Thomas Schrefl
AU - Heike C. Herper
PY - 2026
DA - 2026/10/13
PB - arXiv
DO - 10.48550/arxiv.2610.18303
UR - https://arxiv.org/abs/2610.18303
AB - Achieving uniaxial magnetocrystalline anisotropy while preserving high magnetization and thermal stability remains a central challenge in the development of Fe-rich permanent magnets. YFe_3 is a promising candidate owing to its saturation magnetization and Curie temperature, but its intrinsic easy-plane anisotropy limits its potential for permanent-magnet applications. Here, we show that selective transition-metal substitution drives an easy-plane-to-easy-axis transition in YFe_3. Systematic first-principles screening identifies V, Nb, and Ta as effective dopants, with YFe_2.33Ta_0.67 exhibiting a large uniaxial magnetocrystalline anisotropy energy of 2.3~MJ/m^3. Calculated exchange interactions and atomistic Monte Carlo simulations show that the enhanced anisotropy is achieved while preserving robust ferromagnetic order and high thermal stability. Micromagnetic simulations further reveal that YFe_2.33Ta_0.67 exhibits the highest coercivity and strongest resistance to irreversible demagnetization, whereas YFe_2.33V_0.67 achieves a comparable maximum energy product at 300~K. Experimental characterization of V-alloyed YFe_3 shows that the YFe_3 phase can be retained at low nominal V concentrations (1-3 at.\%) under the employed synthesis and heat-treatment conditions, whereas higher V contents lead to increasingly multiphase samples. Concentration-dependent MAE calculations reveal a sign reversal between approximately 11 and 14~at.\% V, marking the transition from easy-plane to uniaxial easy-axis anisotropy. Consistent with this concentration dependence, electron backscatter diffraction and Kerr microscopy reveal in-plane magnetic domain structures in the experimentally accessible low-V regime. Therefore, our work offers a promising approach to tuning the magnetocrystalline anisotropy of YFe_3 while retaining high Curie temperatures.
ER -