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DOE OSTI2024

Large-scale Linear Magnetic Holes with Magnetic Mirror Properties in Hybrid Simulations of Solar Wind Turbulence

Magnetic holes (MHs) are coherent magnetic field dips whose size ranges from fluid to kinetic scale, ubiquitously observed in the heliosphere and in planetary environments. Despite the long-standing effort in interpreting the abundance of observations, the origin and properties of MHs are still debated. In this Letter, we investigate the interplay between plasma turbulence and MHs, using a 2D hybrid simulation initialized with solar wind parameters. We show that fully developed turbulence exhibits localized elongated magnetic depressions, whose properties are consistent with linear MHs frequently encountered in space. The observed MHs develop self-consistently from the initial magnetic field perturbations by trapping hot ions with large pitch angles. Ion trapping produces an enhanced perpendicular temperature anisotropy that makes MHs stable for hundreds of ion gyroperiods, despite the surrounding turbulence. We introduce a new quantity, based on local magnetic field and ion temperature values, to measure the efficiency of ion trapping, with potential applications to the detection of MHs in satellite measurements. We complement this method by analyzing the ion velocity distribution functions inside MHs. Our diagnostics reveal the presence of trapped gyrotropic ion populations, whose velocity distribution is consistent with a loss cone, as expected for the motion of particles inside a magnetic mirror. Our results have potential implications for the theoretical and numerical modeling of MHs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

The electronic structure, crystal fields, and magnetic anisotropy in RECo 5 magnets

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that define the physics of RECo 5 (RE = rare earth atom) materials. The magnetic moments and magnetic anisotropy of 4f atoms are obtained using several approaches, including anisotropic 4f-charge density-constrained DFT and DFT+HI methods. We also suggest the introduction of "penalty" functional for obtaining correct variational total energy in the traditional Hund's rule-constrained DFT-based techniques. The applicability and future extensions are discussed. The proposed combination of methods is potentially suitable for high-throughput computational searches of new rare-earth-containing magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Inhomogeneous magnetic ordered state and evolution of magnetic fluctuations in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 revealed by 31 P NMR

SrCo 2 ⁢P 2 with a tetragonal structure is known to be a Stoner-enhanced Pauli paramagnetic metal being nearly ferromagnetic. Recently J. Schmidt et al. [Phys. Rev. B 108, 174415 (2023)] reported that a ferromagnetic ordered state is actually induced by a small Ni substitution for Co of x = 0.02 in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 where an antiferromagnetic ordered phase also appears by further Ni substitution with x = 0.06–0.35. Here, in this work, using nuclear magnetic resonance (NMR) measurements on 31 P nuclei, we have investigated how the magnetic properties change by the Ni substitution in Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 from a microscopic point of view, especially focusing on the evolution of magnetic fluctuations with the Ni substitution and the characterization of the magnetically ordered states. The temperature dependencies of the 31 P spin-lattice relaxation rate divided by temperature (1/T 1 ⁢T) and Knight shift (K) for SrCo 2 ⁢P 2 are reasonably explained by a model where a double-peak structure for the density of states near the Fermi energy is assumed. Based on a Korringa ratio analysis using the T 1 and K data, ferromagnetic spin fluctuations are found to dominate in the ferromagnetic Sr⁢(Co 1–x ⁢Ni x ) 2 ⁢P 2 as well as the antiferromagnets where no clear antiferromagnetic fluctuations are observed. We also found the distribution of the ordered Co moments in the magnetically ordered states from the analysis of the 31 P-NMR spectra exhibiting a characteristic rectangular-like shape.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Degradation of Magnetic Materials for High-Temperature Active Magnetic Bearing Applications in CO₂-Based Environments

High-temperature Active Magnetic Bearings (AMBs) are a promising alternative to conventional bearings in hermetically sealed turbomachinery for supercritical CO₂ (sCO₂) systems. They offer reduced CO₂ leakage, lower windage losses, enhanced misalignment tolerance, reduced wear, and built-in diagnostic capabilities. A critical challenge, however, is ensuring long-term material stability in harsh CO₂-rich environments. This study investigated the degradation behavior of permanent and soft magnetic materials (Alnico 9C, Alnico 5-7C, SmCo 18-T550, Hiperco-50, and coated variants) after up to 6,000 hours of exposure in gaseous CO₂, sCO₂, or air at 450 °C and 550 °C. The evaluation included post-exposure mass change measurements, scanning electron microscopy (SEM) analysis, and magnetic property assessments. The results demonstrate oxidation rates, microstructural evolution, and retention of magnetic performance across conditions. The findings offer essential insights into the thermal corrosion behavior of magnetic materials under CO₂ rich environments and serve as a reference for material selection in AMB system designs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

A solid-state extrusion pathway extensible to upcycling aluminum scrap and end-of-life permanent magnets into ductile Al-6061/SmCo 5 structural magnetic composites

Permanent magnets offer strong potential for multifunctional structural components, but their inherent brittleness limits direct integration. Here, SolidStir® Extrusion (SSE) is used to embed SmCo5 powder into AA6061 in the solid state, and the resulting microstructure, interfacial chemistry, mechanical properties, and magnetic response are systematically characterized. SSE fragments the initial SmCo 5 powder into predominantly fine particles dispersed within an ultrafine Al matrix, with a volume fraction of ∼ 4–6 % in this proof-of-concept study. Interfacial reactions form a continuous Al–Co reaction layer, with local atomic-resolution indexing consistent with Al 13 Co 4 , together with Sm–Si-rich reaction products, while the matrix contains Sm–Co–Si-rich precipitates and Mg 2 Si, producing features from nanometers to micrometers. Compared with an Al extrudate, this architecture increases yield strength by ∼ 42 % and tensile strength by ∼ 31 %, while preserving uniform elongation, and it sustains work hardening in compression from 150 to 400 °C. The composite retained hard-magnetic behavior, with axial magnetization of 12.7 A·m 2 kg −1 at 6 T and intrinsic coercivity of 9.6 kOe. These findings demonstrate that SSE can produce Al-based load-bearing magnetic composites while preserving useful SmCo5 functionality.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy

We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs). The GIAO-X2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through single-reference-based methods. We also present mathematical recursive expressions for evaluating one-electron relativistic integrals by using GIAOs in the presence of a finite magnetic field. Benchmark studies include oxygen and nitrogen K-edge X-ray magnetic circular dichroism spectroscopy (XMCD) for closed-shell organic compounds, as well as L-edge XMCD spectroscopy for the high-spin open-shell transition metal ion Mn 2+ and the tetrahedral Mn(II)O 4 6– complex.

Chemical calculations↗

DOE OSTI2025

Energetic Electron Transport in Magnetized Plasma with Magnetic Islands (Final Technical Report)

The main scientific goal of this project was to investigate the interactions between energetic electrons and magnetic islands in magnetized plasmas from lab to space. The proposed plan of addressed the following specific objectives: (1) Determine if energetic electrons are trapped by magnetic islands. Specifically, test the hypothesis that energetic electrons are trapped near island O-points due to stable orbits and de-confined near island X-points due to X-point tangles. (2) Determine how electron transport changes with island width and location. Specifically, test the hypothesis that electrons are accelerated by contracting magnetic islands through a Fermi acceleration process. (3) Assess how electron transport is affected by island dynamics, including island rotation, bifurcation, and/or island overlap. Specifically, test the hypothesis that electrons are deconfined and possibly accelerated during island rotations, bifurcations, and overlap due to stochastization of the magnetic field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Precise magnetic field mapping of the EMPHATIC Phase 1 magnet with COMSOL

A compact Halbach array magnet is used to measure the momentum of the secondary particles in EMPHATIC(Experiment to Measure the Production ofHadrons At a Test beam InChicagoland). Hall probe data was taken for the central cylindrical bore of the magnet and a field map was constructed. COMSOL Multiphysics® Software is used for modeling the magnet and constructing the corresponding magnetic field map. Here, we present a fitting approach where the hall probe data is used to determine a 1mm-spacing map of the entire volume of the magnet using COMSOL. The new map will allow for linear interpolation within the volume, and expand the map to outside the measurement volume, thus increasing the acceptance and precision of EMPHATIC's tracking system.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Contrasting structural reversibility and magnetic correlations in isostructural honeycomb magnets CrCl3 and 𝛼−RuCl3

We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl3 and 𝛼−RuCl3. They host a honeycomb arrangement of transition metal ions with distinct electronic configurations and undergo a first-order structural transition between high-temperature 𝐶⁢2/𝑚 and low-temperature 𝑅⁢‾‾‾3. Both compounds show a step-like change in the 𝑐-lattice parameter across the structure transition. In contrast, the in-plane lattice response is quite different: 𝛼−RuCl3 exhibits an abrupt hysteretic change across the transition accompanied by progressive crystalline degradation upon thermal cycling, whereas CrCl3 shows a smooth in-plane lattice evolution and remains structurally robust. Magnetically, CrCl3 orders into an A-type antiferromagnetic structure at 𝑇𝑁=14 K and exhibits pronounced diffuse magnetic scattering extending up to about 40 K. 𝛼−RuCl3 shows no observable magnetic diffuse scattering above its zigzag antiferromagnetic ordering temperature 𝑇𝑁=7.6 K. These results suggest that the contrasting structural responses arise from an interplay between interlayer sliding energetics, stacking-strain coupling, and elastic accommodation of the stacking transition. The distinct chemical bonding and electronic configurations of the two compounds provide a microscopic basis for their different lattice responses to the structure transition and magnetic correlations.

Morgan, Zachary [ORNL] (ORCID:0000000243625911)↗

DOE OSTI2026

Magnetic order in the van der Waals magnet VCl 3

Here, we investigated the structural and magnetic properties of single-crystalline VCl 3 , a newly synthesized member of the vanadium trihalide family. High-quality single crystals were grown by the chemical vapor transport method, and their behavior was characterized using neutron diffraction and thermodynamic measurements. We show that VCl 3 crystallizes in the BiI 3 -type structure at room temperature and undergoes a structural phase transition at 𝑇 𝑆 = 103.7⁢(5)⁢K that lowers the lattice symmetry, followed by a zigzag antiferromagnetic order with a propagation vector 𝑘 = (0,0.5,1) below 𝑇 𝑁 = 21.8⁢(1)⁢K. Neutron diffraction experiments indicate that the ordered moments are canted by approximately 21° away from the 𝑐 axis toward the 𝑎 axis, yielding a total moment of approximately 1.09⁢(2) ⁢𝜇 B /V 3+ . Field-dependent magnetization along the 𝑐 axis exhibits a half magnetization plateau, indicative of a field-stabilized fractional state. These results establish VCl 3 as a new platform for exploring structural transitions, anisotropic magnetism, and field-induced phases in vanadium-based honeycomb magnets.

Kao, Zeyu [Fudan Univ., Shanghai (China)]↗

DOE OSTI2024

Magnetized neutral 2SC color superconductivity and possible origin of the inner magnetic field of magnetars

In this paper, the neutral 2SC phase of color superconductivity is investigated in the presence of a magnetic field and for diquark coupling constants and baryonic densities that are expected to characterize neutron stars. Specifically, the behavior of the charged gluons Meissner masses is investigated in the parameter region of interest, taking into account, in addition, the contribution of a rotated magnetic field. It is found that up to moderately high diquark coupling constants the mentioned Meissner masses become tachyonic independently of the applied magnetic-field amplitude, hence signalizing the chromomagnetic instability of this phase. To remove the instability, the restructuring of the system ground state is proposed, which now will be formed by vortices of the rotated charged gluons. These vortices boost the applied magnetic field, having the most significant increase for relatively low applied magnetic fields. Finally, considering that with the stellar rotational frequency observed for magnetars a field of the order of 10 8 G can be generated by dynamo effect, we show that by the boosting effect just described the field can be amplified to 10 17 G that is in the range of inner core fields expected for magnetars. Thus, we conclude that the described mechanism could be the one responsible for the large fields characterizing magnetars if the cores of these compact objects are formed by neutral 2SC matter. Published by the American Physical Society 2024

Yuan, Shuai↗

DOE OSTI2026

Hybridized kagome bands and induced Ti magnetism in RTi3Bi4 (R = Nd, Sm, Gd) kagome metals studied using angle-resolved photoemission spectroscopy and x-ray magnetic circular dichroism

Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of RTi3Bi4 (R = Nd, Sm, Gd). ARPES and DFT demonstrate that the bulk electronic band structure is dominated by the hybridization of the Ti bands, and the weak electron-like pocket at Γ is identified as a surface state. The isotropic XAS profile of the M 4,5-edge of the rare earth is consistent with the presence of R 3+ oxidation state. Using the XMCD sum rules, backed by the atomic multiplet theory calculations, we obtain the spin and orbital magnetic moments. The Ti L2,3-edge XMCD reveals the presence of a small magnetic moment in GdTi3Bi4, presumably driven by the proximity of the Ti kagome layers to the zigzag chains of Gd, while the total magnetic moment of Gd is shared by the f and d electrons. Our combined XMCD, ARPES and DFT study brings an important piece of information to understand the spin flip transitions and anomalous Hall effect observed in the RTi3Bi4 kagome metals.

Lim, C.↗

DOE OSTI2025

Demonstrating magnetic field robustness and reducing temporal T1 noise in transmon qubits through magnetic field engineering

The coherence of superconducting transmon qubits is often disrupted by fluctuations in the energy relaxation time (T1), limiting their performance for quantum computing. While background magnetic fields can be harmful to superconducting devices, we demonstrate that both trapped magnetic flux and externally applied static magnetic fields can suppress temporal fluctuations in T1 without significantly degrading its average value or qubit frequency. Using a three-axis Helmholtz coil system, we applied calibrated magnetic fields perpendicular to the qubit plane during cooldown and operation. Remarkably, transmon qubits based on tantalum-capped niobium (Nb/Ta) capacitive pads and aluminum-based Josephson junctions (JJs) maintained T1 lifetimes near 300 μs even when cooled in fields as high as 600 mG. Both trapped flux up to 600 mG and applied fields up to 400 mG reduced T1 fluctuations by more than a factor of two, while higher field strengths caused rapid coherence degradation. We attribute this stabilization to the polarization of paramagnetic impurities, the role of trapped flux as a sink for non-equilibrium quasiparticles (QPs), and partial saturation of fluctuating two-level systems (TLSs). These findings challenge the conventional view that magnetic fields are inherently detrimental and introduce a strategy for mitigating noise in superconducting qubits, offering a practical path toward more stable and scalable quantum systems.

Abdisatarov, Bektur [Fermilab; Jefferson Lab]↗

DOE OSTI2025

Thermodynamics of the dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 in applied magnetic fields

The recently discovered dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 is a promising three-dimensional quantum spin liquid candidate which shows no signs of ordering at low temperature. Here we investigate the thermodynamic response to magnetic fields applied along the global [110] direction using specific heat measurements and fits using numerical methods, and solve the corresponding magnetic structure using neutron diffraction. Specific heat data in moderate fields are reproduced well, however, at high fields the agreement is not satisfactory. We especially observe a two-step release of entropy, a finding that demands a review of both theory and experiment. We address it within the framework of three possible scenarios, including an analysis of the crystal field Hamiltonian not restricted to the two-dimensional single-ion doublet subspace. We conclusively rule out two of these scenarios and find qualitative agreement with a simple model of field misalignment with respect to the crystalline direction. As a result, we discuss the implications of our findings for [111] applied fields and for future experiments on Ce 2 Hf 2 O 7 and its sister compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Gradient Technique Theory: Tracing Magnetic Field and Obtaining Magnetic Field Strength

Abstract The gradient technique is a promising tool with theoretical foundations based on the fundamental properties of MHD turbulence and turbulent reconnection. Its various incarnations use spectroscopic, synchrotron, and intensity data to trace the magnetic field and measure the media magnetization in terms of Alfvén Mach number. We provide an analytical theory of gradient measurements and quantify the effects of averaging gradients along the line of sight and over the plane of the sky. We derive analytical expressions that relate the properties of gradient distribution with the Alfvén Mach number M A . We show that these measurements can be combined with measures of sonic Mach number or line broadening to obtain the magnetic field strength. The corresponding technique has advantages to the Davis–Chandrasekhar–Fermi way of obtaining the magnetic field strength.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1 0 FeNi."

36 MATERIALS SCIENCE↗

DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗