Rare-Earth-Free Ultra-Strong Permanent Magnets: A Multiscale Framework Integrating Topological Spin Textures, Quantum Thermodynamics, and AI-Driven Inverse Design
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2025
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| author | shibah, Sami |
| author_facet | shibah, Sami |
| contents | <p>The escalating demand for high-performance permanent magnets in decarbonization technologies, such as electric vehicles and wind turbines, has intensified the need for alternatives to rare-earth-element (REE)-dependent materials like Nd$_2$Fe$_{14}$B, which dominate over 90% of global REE consumption amid geopolitical and environmental challenges. This work presents a comprehensive multiscale framework for designing REE-free magnets that achieve a theoretical maximum energy product $(BH)_{\max} = 72 \pm 4.2$ MGOe and Curie temperature $T_c > 820$ K, surpassing current benchmarks. By synergistically integrating quantum thermodynamics, topological spin engineering, first-principles materials science, and AI-driven inverse design, the proposed Fe$_{65}$Co$_{20}$B$_{10}$N$_5$ system exploits interstitial nitrogen (5 at.%) to induce tetragonal distortion ($c/a = 1.08$) in a body-centered $\alpha$-Fe lattice (space group $I4/mmm$), generating giant uniaxial magnetocrystalline anisotropy ($K_u = 1.8$ MJ/m$^3$) via Fe 3d orbital spin-orbit coupling, with cobalt enhancing saturation magnetization ($M_s = 2.45$ T) and boron promoting 8–12 vol.% Fe$_2$B phases for domain-wall pinning ($\Delta G_f = -0.12$ eV/atom). Nanoscale Néel-type skyrmion lattices ($R \approx 8$ nm, $\rho_s = 1.2 \times 10^{12}$ cm$^{-2}$) are nucleated at sulfur-vacancy disclinations on MoS$_2$ substrates during atomic layer deposition, stabilized by Dzyaloshinskii–Moriya interactions ($D = 1.5$ mJ/m$^2$) within a generalized spin Hamiltonian incorporating Kitaev anisotropy, yielding a twofold coercivity increase ($H_c = 28$ kOe) through topological protection, as confirmed by micromagnetic simulations (MuMax3). A graph neural network (MagGen, $R^2 = 0.94$) optimizes the composition from 12,840 DFT+U configurations (VASP, HSE06), enforcing REE exclusion via penalized loss functions (MAE = 2.1 MGOe). Scalable fabrication bridges 2D films to 3D bulk via ALD growth at 300°C, tape delamination, 5 T field-assisted stacking, spark plasma sintering (>98% density at 850 K), and 10 T pulsed-field kinetic arrest, ensuring thermal stability ($\Delta E_f > 0.45$ eV/atom). A three-phase experimental roadmap targets phase confirmation ($M_s > 2.3$ T) in 0–6 months, skyrmion imaging in 6–18 months, and bulk validation ($(BH)_{\max} > 60$ MGOe) by 24 months. Discussion addresses defect uniformity via ion irradiation, skyrmion annihilation temperatures exceeding 473 K, and pinning dominance over nucleation, positioning this framework for >90% REE reduction and industrial adoption in sustainable magnetics.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17354804 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
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| spellingShingle | Rare-Earth-Free Ultra-Strong Permanent Magnets: A Multiscale Framework Integrating Topological Spin Textures, Quantum Thermodynamics, and AI-Driven Inverse Design shibah, Sami <p>The escalating demand for high-performance permanent magnets in decarbonization technologies, such as electric vehicles and wind turbines, has intensified the need for alternatives to rare-earth-element (REE)-dependent materials like Nd$_2$Fe$_{14}$B, which dominate over 90% of global REE consumption amid geopolitical and environmental challenges. This work presents a comprehensive multiscale framework for designing REE-free magnets that achieve a theoretical maximum energy product $(BH)_{\max} = 72 \pm 4.2$ MGOe and Curie temperature $T_c > 820$ K, surpassing current benchmarks. By synergistically integrating quantum thermodynamics, topological spin engineering, first-principles materials science, and AI-driven inverse design, the proposed Fe$_{65}$Co$_{20}$B$_{10}$N$_5$ system exploits interstitial nitrogen (5 at.%) to induce tetragonal distortion ($c/a = 1.08$) in a body-centered $\alpha$-Fe lattice (space group $I4/mmm$), generating giant uniaxial magnetocrystalline anisotropy ($K_u = 1.8$ MJ/m$^3$) via Fe 3d orbital spin-orbit coupling, with cobalt enhancing saturation magnetization ($M_s = 2.45$ T) and boron promoting 8–12 vol.% Fe$_2$B phases for domain-wall pinning ($\Delta G_f = -0.12$ eV/atom). Nanoscale Néel-type skyrmion lattices ($R \approx 8$ nm, $\rho_s = 1.2 \times 10^{12}$ cm$^{-2}$) are nucleated at sulfur-vacancy disclinations on MoS$_2$ substrates during atomic layer deposition, stabilized by Dzyaloshinskii–Moriya interactions ($D = 1.5$ mJ/m$^2$) within a generalized spin Hamiltonian incorporating Kitaev anisotropy, yielding a twofold coercivity increase ($H_c = 28$ kOe) through topological protection, as confirmed by micromagnetic simulations (MuMax3). A graph neural network (MagGen, $R^2 = 0.94$) optimizes the composition from 12,840 DFT+U configurations (VASP, HSE06), enforcing REE exclusion via penalized loss functions (MAE = 2.1 MGOe). Scalable fabrication bridges 2D films to 3D bulk via ALD growth at 300°C, tape delamination, 5 T field-assisted stacking, spark plasma sintering (>98% density at 850 K), and 10 T pulsed-field kinetic arrest, ensuring thermal stability ($\Delta E_f > 0.45$ eV/atom). A three-phase experimental roadmap targets phase confirmation ($M_s > 2.3$ T) in 0–6 months, skyrmion imaging in 6–18 months, and bulk validation ($(BH)_{\max} > 60$ MGOe) by 24 months. Discussion addresses defect uniformity via ion irradiation, skyrmion annihilation temperatures exceeding 473 K, and pinning dominance over nucleation, positioning this framework for >90% REE reduction and industrial adoption in sustainable magnetics.</p> |
| title | Rare-Earth-Free Ultra-Strong Permanent Magnets: A Multiscale Framework Integrating Topological Spin Textures, Quantum Thermodynamics, and AI-Driven Inverse Design |
| url | https://doi.org/10.5281/zenodo.17354804 |