Phase diagram of Fe3Co3N2; eabovehull: 2.389667 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -8.43 THz

Fe3Co3N2 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Increased demand for high-performance permanent magnets in the electric vehicle and wind turbine industries has prompted the search for cost-effective alternatives. Nevertheless, the discovery of new magnetic materials with the desired intrinsic and extrinsic permanent magnet properties presents a significant challenge. Traditional Density Functional Theory (DFT) accurately predicts intrinsic permanent magnet properties such as magnetic moments, magneto-crystalline anisotropy constants, and exchange interactions. However, it cannot compute extrinsic macroscopic properties, such as coercivity (Hc), which are influenced by factors like microscopic defects and internal grain structures. Although micromagnetic simulation helps compute Hc, it overestimates the values almost by an order of magnitude due to Brown’s paradox. To circumvent these limitations, we employ Machine Learning (ML) methods in an extensive database obtained from experiments, DFT calculations, and micromagnetic modeling. Our novel ML approach is computationally much faster than the micromagnetic simulation program, the mumax3. We successfully utilize it to predict Hc values for materials like cerium-doped Nd2⁢Fe14⁢B, and subsequently compare the predicted values with experimental results. Remarkably, our ML model accurately identifies uniaxial magnetic anisotropy as the primary contributor to Hc. With DFT calculations, we predict the Nd-site dependent magnetic anisotropy behavior in Nd2⁢Fe14⁢B, confirming 4⁢f-site planar and 4⁢g-site uniaxial to crystalline c-direction in good agreement with experiment. The Green’s function atomic sphere approximation calculated a Curie temperature (TC) for Nd2⁢Fe14⁢B that also agrees well with experiment. Paper by Churna Bhandari, Gavin N. Nop, Jonathan D.H. Smith, Durga Paudyal

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -71.0098 eV; energy change = 0.0000 eV; symmetry: P3m1 → P3m1

Crystal from description (space group: P3m1 #156, crystal system: trigonal, point group: 3m)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Phase diagram of Fe2CoNiB; eabovehull: 0.162034 eV/atom; predicted_stable: False

Fe4Co2Ni2B2 (requested SG: P3 #143, calculated SG: P1 #1, optimized: 166 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.47 THz

Phase diagram of Fe8Co6Ni4B; eabovehull: 0.170974 eV/atom; predicted_stable: False

Fe8Co6Ni4B1 (requested SG: P3 #143, calculated SG: P1 #1, optimized: 154 steps, cell relaxed (isotropic))

Phase diagram of Fe4Co3Ni2B; eabovehull: 0.655907 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.89 THz

Fe4Co3Ni2B1 (requested SG: P622 #177, calculated SG: P-62m #189, optimized: 85 steps, cell relaxed (isotropic))

Phase diagram of Mn3Fe5Co3N2; eabovehull: 0.223183 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.02 THz

Fe5Co3Mn3N2 (requested SG: P2/m #10, calculated SG: P1 #1, optimized: 291 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.94 THz