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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Strain-controlled magnetic ordering in 2D carbon metamaterials

Here, we use ab initio spin-polarized density functional theory to study the magnetic order in a Kagomé-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like structure. In this and in a larger class of related structures, the constituent polyaromatic hydrocarbon molecules can be considered as quantum dots that may carry a net magnetic moment. The structure of this porous system and the coupling between the quantum dots may be changed significantly by applying moderate strain, thus allowing to control the magnetic order and the underlying electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transition from an incommensurate spin density wave to a commensurate magnetic order in a triangular lattice compound Ho 2 PdAl 6 Ge 4

Rare-earth (RE) intermetallics on a triangular lattice are promising candidates for generating interesting magnetic phases due to the complex interplay between Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction and geometrical frustration. Here, in this work, we report the exotic magnetic structure of a layered compound Ho 2 PdAl 6 Ge 4 with triangular lanthanide nets. Magnetization and heat capacity measurements in zero magnetic field reveal two magnetic phase transitions at T N1 = 10.8 K and T N2 = 6.0 K. Neutron powder diffraction demonstrates a commensurate antiferromagnetic phase with k 1 = (0, 0, 1.5) below T N2 . With increasing temperature, another incommensurate vector appears and therefore, the magnetic structure of the intermediate state is identified as an unusual incommensurate spin density wave with two propagation vectors k 1 = (0, 0, 1.5) and k 2 = (0.0492, 0.0492, 1.5). The magnetic moments in the intermediate state rotate continuously and form an unusual S-shaped wave arrangement in the ab plane, sharing similarities with typical cycloid and helix magnetic orders. These results identify Ho 2 PdAl 6 Ge 4 as a candidate for exploring field-induced topological magnetic phases such as skyrmions, opening the way for further investigations on the family of RE 2 PdAl 6 Ge 4 materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystal field splittings and magnetic ground state of the square-lattice antiferromagnets YbBi 2 ⁢ClO 4 and YbBi 2 ⁢IO 4 with J eff = $\frac{1}{2}$

Here, we report on the crystal field level splitting and magnetic ground state of the J eff = $\frac{1}{2}$ square lattice antiferromagnets YbBi 2 ⁢ClO 4 and YbBi 2 ⁢IO 4 using powder inelastic neutron scattering (INS) and neutron diffraction measurements. Both compounds exhibit a well-isolated Γ 7 doublet ground state under a tetragonal crystal field environment, confirming a robust J eff = $\frac{1}{2}$ picture with slight XY-type anisotropic character in the g-tensor. Notably, the ground state wave functions closely resemble the Γ 7 doublet expected in the perfect cubic limit, consistent with the nearly cubic ligand configuration of eight O 2- ions surrounding Yb 3+ . Below T N = 0.21 K, YbBi 2 ⁢IO 4 exhibits a stripe long-range magnetic order characterized by an ordering wave vector q m = (1/2, 0, 0) or its symmetry-equivalent (0, 1/2, 0), with magnetic moments aligned along q m . The ordered moment is approximately 79% of the classical prediction, significantly larger than expected from the isotropic J 1 -J 2 model, suggesting the possible involvement of exchange anisotropy in explaining this observation. We show that symmetry-allowed XXZ and bond-dependent anisotropic exchange terms in a square lattice can play a critical role in stabilizing the stripe order and suppressing the moment reduction as observed. These findings establish YbBi 2 ⁢ClO 4 and YbBi 2 ⁢IO 4 as unique platforms for exploring rich J eff = $\frac{1}{2}$ magnetism from two less investigated perspectives: (i) on a square lattice and (ii) within a (nearly) cubic ligand environment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Stability and magnetic behavior of exfoliable nanowire one-dimensional materials

Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. Here we use the topological scaling algorithm to identify all sufficiently metastable materials in the Materials Project database to identify bulk crystals with one-dimensional (1D) structural motifs: Five hundred fifty-one crystals that are within 50 meV atom –1 of the thermodynamic hull display 1D motifs, where 293 of these contain d-valence elements, which we focus on in this work. After exfoliating nanowires from 263 of these materials and calculating their thermodynamic stability using density functional theory, 103 nanowires meet per-atom and per-Ångström thermodynamic stability criteria. We illustrate for three nanowire systems that a variety of local minima can be present in these systems, demonstrating one case of a Peierls distortion. The wires display a broad diversity of electronic and magnetic properties of these nanowires, with 14 metals, 7 half-metals, and 82 semiconductors and insulators, and 41 nanowires displaying magnetic moments ranging from 0.1 to 5μ B per d-valence species when assuming ferromagnetic order. A subset of these chains are investigated for the impact of magnetic ordering, identifying 1D FeCl 3 to be most stable in an antiferromagnetic state. The electronic and magnetic properties of the identified 1D materials could enable applications in spintronic and quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Epitaxial 2D Magnet and Topological Insulator Heterostructures

I will discuss our latest advances on the epitaxial growth of 2D van der Waals (vdW) magnets and their integration with topological insulators (TI). This work is motivated by the realization of topological phases such as the quantum anomalous Hall effect and highly efficient spin-orbit torque produced by TIs. Our initial studies of MnSe2 growth on Bi2Se3 showed a tendency for the interdiffusion of Mn into the Bi2Se3. This ultimately led to the synthesis of MnBi2Se4 (MBS), a new magnetic TI. Interestingly, the vdW phase is not the thermodynamically stable phase and bulk crystals do not exist, so the epitaxial stabilization of MBS creates the opportunity to explore the magnetic and topological properties of this material. We find that MBS is a layered antiferromagnet, similar to MnBi2Te4, but a difference is that the magnetic moments lie in the plane of the film. Angle resolved photoemission experiments show the presence of a topological surface state with Dirac dispersion. For bilayers of 2D magnets and TIs, we have developed FGT films on Bi2Te3. We first optimized FGT by studying its growth on Ge(111) substrates, where we find that kinetic considerations play a major role. Using cross-sectional scanning transmission electron microscopy and scanning tunneling microscopy, we optimize the FGT films to have atomically smooth surfaces and abrupt interfaces with the Ge(111). Subsequently, we have developed the growth of FGT on Bi2Te3 for the integration of 2D magnets with Tis. Interestingly, we observe room temperature ferromagnetism in FGT/Bi2Te3 heterostructures by varying the growth conditions.

Kawakami, Roland↗
DOE OSTI2021

Self-Limitations of Heat Release in Coupled Core-Shell Spinel Ferrite Nanoparticles: Frequency, Time, and Temperature Dependencies

We explored a series of highly uniform magnetic nanoparticles (MNPs) with a core-shell nanoarchitecture prepared by an efficient solvothermal approach. In our study, we focused on the water dispersion of MNPs based on two different CoFe 2 O 4 core sizes and the chemical nature of the shell (MnFe 2 O 4 and spinel iron oxide). We performed an uncommon systematic investigation of the time and temperature evolution of the adiabatic heat release at different frequencies of the alternating magnetic field (AMF). Our systematic study elucidates the nontrivial variations in the heating efficiency of core-shell MNPs concerning their structural, magnetic, and morphological properties. In addition, we identified anomalies in the temperature and frequency dependencies of the specific power absorption (SPA). We conclude that after the initial heating phase, the heat release is governed by the competition of the Brown and Néel mechanism. In addition, we demonstrated that a rational parameter sufficiently mirroring the heating ability is the mean magnetic moment per MNP. Our study, thus, paves the road to fine control of the AMF-induced heating by MNPs with fine-tuned structural, chemical, and magnetic parameters. Importantly, we claim that the nontrivial variations of the SPA with the temperature must be considered, e.g., in the emerging concept of MF-assisted catalysis, where the temperature profile influences the undergoing chemical reactions.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Shock drift acceleration in the presence of waves

Attention is given to the initial results of a model designed to study the modification of the scatter-free, shock drift acceleration of energetic test particles by wave activity in the vicinity of a quasi-perpendicular, fast-mode MHD shock. It is emphasized that the concept of magnetic moment conservation is a valid approximation only in the perpendicular and nearly perpendicular regimes, when the angle theta-Bn between the shock normal and the upstream magnetic field vector is in the range from 70 deg to 90 deg. The present investigation is concerned with one step in a program which is being developed to combine the shock drift and diffusive processes at a shock of arbitrary theta-Bn.

Decker, R. B.↗
NASA NTRS1987

Equipotential transformation of multipole systems to dipole systems

The vector sum of fields produced by a set of magnetic dipoles with different magnetic moments that are both tilted from the planetary spin axis and offset from the planetary center by different amounts can be used to completely represent a planetary magnetic field in the conventional form of spherical harmonic expansion. The scalar equipotential transformation analytically results in 24 equations that may subsequently be solved for the 24 adjustable parameters in dipole systems with the predetermined main dipole. Attention is given to this method's application to the Jovian magnetic field.

Wang, W. X.↗
DOE OSTI2022

Giant Orbital Anisotropy with Strong Spin–Orbit Coupling Established at the Pseudomorphic Interface of the Co/Pd Superlattice

Orbital anisotropy at interfaces in magnetic heterostructures has been key to pioneering spin–orbit-related phenomena. However, modulating the interface’s electronic structure to make it abnormally asymmetric has been challenging because of lack of appropriate methods. Here, the authors report that low-energy proton irradiation achieves a strong level of inversion asymmetry and unusual strain at interfaces in [Co/Pd] superlattices through nondestructive, selective removal of oxygen from Co3O4/Pd superlattices during irradiation. Structural investigations corroborate that progressive reduction of Co3O4into Co establishes pseudomorphic growth with sharp interfaces and atypically large tensile stress. The normal component of orbital to spin magnetic moment at the interface is the largest among those observed in layered Co systems, which is associated with giant orbital anisotropy theoretically confirmed, and resulting very large interfacial magnetic anisotropy is observed. All results attribute not only to giant orbital anisotropy but to enhanced interfacial spin–orbit coupling owing to the pseudomorphic nature at the interface. They are strongly supported by the observation of reversal of polarity of temperature-dependent Anomalous Hall signal, a signature of Berry phase. This work suggests that establishing both giant orbital anisotropy and strong spin–orbit coupling at the interface is key to exploring spintronic devices with new functionalities.

42 ENGINEERING↗
DOE OSTI2026

First-principles insights into Si substitution effects in Sm 2 (Fe,Si) 17 C x magnet

The partial substitution of Fe by Si enhances the phase stability of Sm 2 Fe 17 C x magnets with x > 1.0. Here, we elucidate the Si-substitution scheme and its impact on phase stability and magnetic properties in Sm 2 (Fe,Si) 17 C 3 from first-principles calculations and chemical bonding analysis. The calculated substitution energies for Si at various Fe sites are negative, indicating improved phase stability. Si preferentially substitutes Fe atoms at the 9d site in Sm 2 (Fe,Si) 17 C 3 while it tends to enter the Fe 18h site in Sm 2 (Fe,Si) 17 . This difference in site preference is attributed to the distinct chemical environments surrounding the Fe (Si) sites in the two compounds. Si substitution favors the formation of Sm–Si bonds while minimizing the Si–C and Si–Si interactions. Crystal orbital Hamilton populations and crystal orbital bond index calculations indicate that the partial replacement of Fe with Si strengthens the chemical bonding of Sm–Fe 3 (18f) and Sm–Fe 4 (18h) and improves overall phase stability in Sm 2 (Fe,Si) 17 C 3 . Beyond the dilution effect, Si substitution also reduces the magnetic moments of neighboring Fe atoms, a phenomenon linked to the strong Fe–Si bonding. These findings highlight the dual role of Si in modifying both the structural and magnetic characteristics of Sm 2 Fe 17 -based magnetic compounds.

Chemical bonding↗
DOE OSTI2019

Performance of layer wound epoxy-impregnated coils made from a multifilamentary cable of exfoliated YBCO

The performance and reliability of magnets made from second generation (2G), exfoliated, YBCO conductors are highly improved by use of narrow, stacked, multifilamentary cable instead of a single wide tape. This work reports on tests of five mini-coils wound from 2.4 mm wide ExoCable™, which is comprised of eight, stacked, exfoliated, YBCO filaments. The filaments are coupled electrically through a re-flow process, which results in enhanced electrical connectivity between the adjacent layers. The coils were tested at 77 K (up to 500 A) in liquid nitrogen and at 22 K (up to 700 A) in a conduction-cooled mode. The cable carries 500 A critical current at 77 K. A six-layer coil wound from 10.5 m of the cable, the largest coil created in the study, demonstrates a critical current of 280 A at 77 K at 0.4 T magnetic field on the winding. The coils were fully impregnated with Stycast 1266 and Henkel W19 low-viscosity epoxies. Repeated thermal cycling, to 77 and 22 K, does not degrade the coil's performance. The cable AC loss and the coil winding magnetization are compared with the traditional 2G wide tape pancake geometry at 77 K. We observe a five times reduction of the winding magnetization when the 12 mm tape is replaced by a 2.4 mm cable, which is explained by the smaller magnetic moment of the cable winding. The field hysteresis profiles recorded at 22 and 77 K are presented to demonstrate the effect of the operation temperature on the winding magnetization. A finite element analysis of the winding magnetization shows a good agreement between the experimentally measured trapped field value, and the critical state model prediction. Finally, we discuss the stability of an ExoCable™ coil in a conduction-cooled operation.

2G cables↗
DOE OSTI2020

Predicted strong coupling of solid-state spins via a single magnon mode

Abstract We propose an approach to realize a hybrid quantum system composed of a diamond nitrogen-vacancy (NV) center spin coupled to a magnon mode of the low-damping, low-moment organic ferrimagnet vanadium tetracyanoethylene. We derive an analytical expression for the spin-magnon cooperativity as a function of NV position under a micron-scale perpendicularly magnetized disk, and show that, surprisingly, the cooperativity will be higher using this magnetic material than in more conventional materials with larger magnetic moments, due to in part to the reduced demagnetization field. For reasonable experimental parameters, we predict that the spin-magnon-mode coupling strength is g ∼ 2π×10 kHz. For isotopically pure 12 C diamond we predict strong coupling of an NV spin to the unoccupied magnon mode, with cooperativity C λ = 15 for a wide range of NV spin locations within the diamond, well within the spatial precision of NV center implantation. Thus our proposal describes a practical pathway for single-spin-state-to-single-magnon-occupancy transduction and for entangling NV centers over micron length scales.

Candido, Denis R. (ORCID:0000000267083280)↗
DOE OSTI2021

Meissner-London Susceptibility of Superconducting Right Circular Cylinders in an Axial Magnetic Field

Analysis of magnetic susceptibility of nonellipsoidal samples is a long-standing problem in experimental studies of magnetism and superconductivity. Here the quantitative description of the Meissner-London response (no Abrikosov vortices) of right circular cylinders in an axial magnetic field is given. Three-dimensional adaptive finite-element modeling is used to calculate the total magnetic moment ( m ) in a wide range of London penetration depth ( λ ) to sample size ( a ) ratios, λ /a. Furthermore, by fitting numerical solutions, the closed-form empirical magnetic susceptibility is obtained involving only sample dimensions and λ, thus providing a recipe for determining the London penetration depth from the precision measurements of the magnetic susceptibility. Detailed protocols of the experimental data analysis using the developed approach are given. The results can be readily extended to the most frequently used cuboid-shaped samples.

3-dimensional systems↗
DOE OSTI2019

Magnetization-induced shape transformations in flexible ferromagnetic rings

Flexible ferromagnetic rings are spin-chain magnets, in which the magnetic and mechanical subsystems are coupled. The coupling is achieved through the tangentially oriented anisotropy axis. The possibility to operate the mechanics of the nanomagnets by controlling their magnetization is an important issue for the nanorobotics applications. A minimal model for the deformable curved anisotropic Heisenberg ferromagnetic wire is proposed. An equilibrium phase diagram is constructed for the closed loop geometry: (i) A vortex state with vanishing total magnetic moment is typical for relatively large systems; in this case, the wire has the form of a regular circle. (ii) A topologically trivial onion state with the planar magnetization distribution is realized in small enough systems; magnetic loop is elliptically deformed. By varying geometrical and elastic parameters, a phase transition between the vortex and onion states takes place. The detailed analytical description of the phase diagram is well confirmed by numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Density functional theory investigations into the magnetic ordering of U 3 O 8

Density functional theory (DFT) has been highly successful in supporting experimental materials science; however, a correct electronic ground state is required to realize the full theoretical capacity of DFT. The uranium oxides, α–U 3 O 8 in particular, are simultaneously technologically important materials and theoretically challenging for DFT because the uranium magnetic ground state is not obvious. This is true for both experiment and theory—magnetic susceptibility measurements indicate an antiferromagnetic (AFM) ground state with transitions near 4.2 and 8.0 K, but the ordering itself is not known. Theoretical literature reports are in contradiction, with independent studies finding paramagnetic, ferromagnetic (FM), and AFM states as the lowest energy configuration. However, recent inelastic neutron scattering experiments suggested an uninvestigated magnetic structure with ordering along the [0.5 1 1] plane, motivating a theoretical reinvestigation. Using this insight, we calculated the relative energy of FM and AFM orderings along [0.5 1 1], [0.5 0 0], [0 1 0], and [0 0 1] using noncollinear DFT calculations with spin-orbital coupling. In this work, we found that the [0.5 1 1] AFM structure is lower in energy than FM or AFM orderings along the low Miller index directions. We also investigated polarization of the magnetic moment along each lattice vector and found that polarization along the out-of-plane direction is the energetically preferred orientation for the AFM structures. Additionally, we found in all calculations that moments initially pointing along the in-plane lattice vectors significantly relax until they point along the coordinate between the two crystallographically distinct uranium sites with complex noncollinear magnetic configurations. The new [0.5 1 1] AFM magnetic structure provides an additional path forward toward understanding the electronic structure of α-U 3 O 8 and lends theoretical credibility to recent neutron scattering results.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Closures for Two-fluid Five-moment Equations for Magnetized Plasmas (Final Scientific Report)

In the proposed work, we will develop a complete set of closures for two-fluid five-moment equations for magnetized plasmas. Specifically, we propose to obtain explicit formulas for electrons and ions to express heat flow, viscosity, frictional force, and collisional heating in terms of density, and temperature, flow velocity. For this purpose, we solve a set of general moment equations for the relevant closure moments. An infinite hierarchy of general moment equations is completely equivalent to the original Landau-Fokker-Planck kinetic equation. In the small gyro-period expansion, the parallel components of the general moment equations agree with the moments of the drift-kinetic equation (DKE). The advantages of solving the moment equations include (i) an exact treatment of the collision operator, (ii) closure and transport relations with no flux-surface average, and (iii) a unified form of closures for general collisionality. Practically we solve a truncated set of moment equations and hence must verify the convergence of the solutions by increasing number of moments. The parallel integral (nonlocal) closures obtained by solving a set of linearized parallel moment equations are useful only when the nonlinear coupling of moments to the temperature and magnetic field gradient terms is negligible. When the nonlinear coupling terms are substantial, we propose a Fourier transform method to solve the parallel moment equations. By Fourier-expanding the magnetic field, we can convert the differential equations of parallel moments to linear algebraic equations for Fourier components of the moments. The convergence of the solutions can be confirmed by increasing the number of Fourier modes. Our preliminary study in axisymmetric circular magnetic geometry with a large aspect ratio shows that (i) the solutions for Fourier modes n=0 and n=1 converge when modes up to n=2 are included in the expansion, and (ii) lower collisionality requires more moments for convergent closures, as in the case of the integral closures. The proposed work will start from this simple magnetic geometry to find general parallel closures and then be generalized to explore a non-circular magnetic field with finite aspect-ratio. With parallel moments known, the perpendicular component of moment closures can be obtained by inverting the generalized cross product operator in the general moment equations. These efforts will be performed in conjunction with several multi-institutional projects, NIMROD, the Center for Extended MHD Modeling (CEMM), and the Plasma Science and Innovation (PSI) Center.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Dirac Nodes and Magnetic Order in M 2 X 2 Transition‐Metal Chalcogenides

In this study, we perform a computational analysis of the M 2 X 2 transition‐metal chalcogenides (TMCs). Using density functional theory with a spin‐polarized generalized gradient approximation, we examine the magnetic and electronic properties for the antiferromagnetic and ferromagnetic states with M = Cr, Mn, and Fe and X = S and Se. After optimizing the geometric structure for stability, we examine the spin‐polarized electronic structure, density of states, and Mulliken population. It is discovered that these materials are quasi‐two‐dimensional honeycomb lattices with metallic antiferromagnetic ground states. The structures consist of a distorted tetrahedral crystal‐field symmetry that has a distinct magnetic moment. An analysis of the electronic structure shows the presence of nodal points that resemble Dirac nodes for all cases, which leads to the possibility of the realization of magnetic Dirac materials.

La Martina, Thomas↗
DOE OSTI2023

Frontier Orbital Degeneracy: A New Concept for Tailoring the Magnetic State in Organic Semiconductor Adsorbates

Kondo resonances in molecular adsorbates are an important building block for applications in the field of molecular spintronics. Here, we introduce the novel concept of using frontier orbital degeneracy for tailoring the magnetic state, which is demonstrated for the case of the organic semiconductor 1,4,5,8,9,11-Hexaazatriphenylenehexacarbonitrile (HATCN, C 18 N 12 ) on Ag(111). Low-temperature scanning tunneling microscopy/spectroscopy (LT-STM/STS) measurements reveal the existence of two types of adsorbed HATCN molecules with distinctly different appearances and magnetic states, as evident from the presence or absence of an Abrikosov-Suhl-Kondo resonance. Our DFT results show that HATCN on Ag(111) supports two almost isoenergetic states, both with one excess electron transferred from the Ag surface, but with magnetic moments of either 0 or 0.65 μ B . Therefore, even though all molecules undergo charge transfer of one electron from the Ag substrate, they exist in two different molecular magnetic states that resemble a free doublet or an entangled spin state. We explain how the origin of this behavior lies in the twofold degeneracy of the lowest unoccupied molecular orbitals of gas phase HATCN, lifted upon adsorption and charge-transfer from Ag(111). In conclusion, our combined STM and DFT study introduces a new pathway to tailoring the magnetic state of molecular adsorbates on surfaces, with significant potential for spintronics and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗