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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗
DOE OSTI2022

Angularly quantized spin rotations in hexagonal LuMnO 3

Optical control of the spin degree of freedom is often desired in application of the spin technology. Here we report spin-rotational excitations observed through inelastic light scattering of the hexagonal LuMnO 3 in the antiferromagnetically (AFM) ordered state. We propose a model based on the spin–spin interaction Hamiltonian associated with the spin rotation of the Mn ions, and find that the spin rotations are angularly quantized by 60°, 120°, and 180°. Angular quantization is considered to be a consequence of the symmetry of the triangular lattice of the Mn-ion plane in the hexagonal LuMnO 3 . These angularly-quantized spin excitations may be pictured as isolated flat bubbles in the sea of the ground state, which may lead to high-density information storage if applied to spin devices. Optically pumped and detected spin-excitation bubbles would bring about the advanced technology of optical control of the spin degree of freedom in multiferroic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Large anomalous Hall conductivity induced by spin chirality fluctuation in an ultraclean frustrated antiferromagnet PdCrO 2

Magnetic frustration, realized in the special geometrical arrangement of localized spins, often promotes topologically nontrivial spin textures in the real space and induces significantly large unconventional Hall responses. This spin Berry curvature effect in itinerant frustrated magnets mainly works with a static spin order, limiting the effective temperature range below the magnetic transition temperature and yielding the typical anomalous Hall conductivity below ~ 10 3 Ω -1 cm -1 . Here we show that an ultraclean triangular-lattice antiferromagnet PdCrO 2 exhibits a large anomalous Hall conductivity up to ~ 10 6 Ω -1 cm -1 in the paramagnetic state, which is maintained far above the Neel temperature (T N ) up to ~ 4T N . The reported enhancement of anomalous Hall response above T N is attributed to the skew scattering of highly mobile Pd electrons to fluctuating but locally-correlated Cr spins with a finite spin chirality. Our findings point at an alternative route to realizing high-temperature giant anomalous Hall responses, exploiting magnetic frustration in the ultraclean regime.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Large bandgap observed on the surfaces of EuZn 2 As 2 single crystals

EuM 2 As 2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying magnetism-tuned topological properties. However, discrepancies exist between experimental data and theoretical calculations regarding the bulk and surface bandgaps. In this work, cleaved EuZn 2 As 2 crystals are studied using scanning tunneling microscopy/spectroscopy and density functional theory calculations. Triangular-shaped defect-induced modifications in the local density of states help distinguish between Eu-terminated and AsZn-terminated surfaces. While large bandgaps (~1.5 eV at 77 K) are observed on both pristine surfaces, the bandgap size is found to be highly sensitive to local heterogeneity, tending to decrease. By combining experimental observations with theoretical simulations, we conclude that the reduced bandgap in heterogeneous regions arises from Zn vacancies and/or substitution by As atoms, both impacting greater in the Eu surface electronic properties than those in the AsZn surface. This demonstrates the intimate relationship between the electronic structure and magnetism in EuZn 2 As 2 .

interfaces↗
DOE OSTI2026

Explainable tokamak-agnostic forecasting of fusion plasma instability via megahertz turbulent fluctuations

Scientific applications of artificial intelligence (AI) often remain limited by device-specific training and unexplained “black-box” approaches, creating fundamental barriers to cross-system generalization. This challenge is critical for nuclear fusion, where future reactors will have limited operational data for AI training. Here, we demonstrate that our neural network, trained solely on megahertz-scale turbulence measurements from one machine (DIII-D), forecasts Type-I edge localized mode (ELM) onsets in a different tokamak (KSTAR) through zero-shot weight transfer following physics-consistent preprocessing without device-specific retraining. Through an explainable AI framework combining gradient-weighted class activation mapping with physics validation, we reveal that our network can internalize physics relationships governing the ELM instabilities rather than memorizing device-specific patterns. The network perceives spatiotemporal features that correlate consistently with independently calculated instability growth rates, magnetohydrodynamic stability limits, and pedestal structure dynamics. Statistical analyses of dimensionally-reduced saliency features reveal the identical triangular features between the saliency representations, instability growth rates, and prediction probability across tokamaks, providing evidence that our forecasting system can show tokamak-agnostic generalization. This work contributes to a foundation for explainable scientific AI systems, where cross-system developments are essential for transcending traditional domain-specific constraints.

AI↗
DOE OSTI2026

Discovery of magnetic-field-tunable density modulations and spin tilting in a layered altermagnet

Altermagnets recently emerged as a new class of magnetic materials, arising from specific spin crystal symmetries. They exhibit a spin-polarized electronic band structure similar to ferromagnets, yet possess zero net magnetization, promising exotic properties. Here we study a layered triangular lattice altermagnet, cobalt-intercalated NbSe 2 using scanning tunneling microscopy and spectroscopy (STM/S). Spectroscopic-imaging STM and spin-polarized STM reveals emergent 2 a 0 tri-directional charge and spin density modulations on the selenium surface. Density functional theory simulations suggest these modulations reflect the underlying cobalt superstructure. We discover that an out-of-plane magnetic field tunes the modulation amplitudes and the electronic density-of-states in a manner dependent on the field direction and strength. This behavior is attributed to the field-induced tilting of cobalt spins, which can have profound implications on the electronic properties of the altermagnet. Our results provide atomic-scale insights to uncover a magnetic-field tunable altermagnetic band structure, highlight the importance of understanding spin canting in altermagnets.

condensed-matter physics↗
DOE OSTI2017

3D Bragg coherent diffractive imaging of five-fold multiply twinned gold nanoparticle

The formation mechanism of five-fold multiply twinned nanoparticles has been a long-term topic because of their geometrical incompatibility. So, various models have been proposed to explain how the internal structure of the multiply twinned nanoparticles accommodates the constraints of the solid-angle deficiency. Here, we investigate the internal structure, strain field and strain energy density of 600 nm sized five-fold multiply twinned gold nanoparticles quantitatively using Bragg coherent diffractive imaging, which is suitable for the study of buried defects and three-dimensional strain distribution with great precision. Our study reveals that the strain energy density in five-fold multiply twinned gold nanoparticles is an order of magnitude higher than that of the single nanocrystals such as an octahedron and triangular plate synthesized under the same conditions. This result indicates that the strain developed while accommodating an angular misfit, although partially released through the introduction of structural defects, is still large throughout the crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Growth and auto-oxidation of Pd on single-layer AgO x /Ag(111)

Here, we investigated the growth and auto-oxidation of Pd deposited onto a AgO x single-layer on Ag(111) using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). Palladium initially grows as well-dispersed, single-layer clusters that adopt the same triangular shape and orientation of Ag n units in the underlying AgO x layer. Bi-layer clusters preferentially form upon increasing the Pd coverage to ~0.30 ML (monolayer) and continue to develop until aggregating and forming a nearly conformal Pd bi-layer at a coverage near 2 ML. Analysis of the STM images provides quantitative evidence of a transition from single to bi-layer Pd growth on the AgO x layer, and a continuation of bi-layer growth with increasing Pd coverage from ~0.3 to 2 ML. XPS further demonstrates that the AgO x layer efficiently transfers oxygen to Pd at 300 K, and that the fraction of Pd that oxidizes is approximately equal to the local oxygen coverage in the AgO x layer for Pd coverages up to at least ~0.7 ML. Our results show that oxygen in the initial AgO x layer mediates the growth and structural properties of Pd on the AgO x /Ag(111) surface, enabling the preparation of model PdAg surfaces with uniformly distributed single or bi-layer Pd clusters. Facile auto-oxidation of Pd by AgO x further suggests that oxygen transfer from Ag to Pd could play a role in promoting oxidation chemistry of adsorbed molecules on PdAg surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exchange-biased quantum tunnelling of magnetization in a [Mn 3 ] 2 dimer of single-molecule magnets with rare ferromagnetic inter-Mn 3 coupling

A covalently-linked dimer of two single-molecule magnets (SMMs), [Mn 6 O(O 2 CMe) 6 (1,3-ppmd) 3 ](ClO 4 ) 2 , has been synthesized from the reaction of [Mn 3 O(O 2 CMe) 6 (py) 3 ](ClO 4 ) with 1,3-phenylene-bis(pyridin-2-ylmethanone) dioxime (1,3-ppmdH 2 ). It contains two [Mn III 3 O] +7 triangular units linked by three 1,3-ppmd 2 - groups into an [Mn 3 ] 2 dimer with D 3 symmetry. Solid-state dc and ac magnetic susceptibility measurements showed that each Mn 3 subunit retains its properties as an SMM with an S = 6 ground state. Magnetization vs. dc field sweeps on a single crystal reveal hysteresis loops below 1.3 K exhibiting exchange-biased quantum tunnelling of magnetization (QTM) steps with a bias field of +0.06 T. This is the first example of a dimer of SMMs showing a positive exchange bias of the QTM steps in the hysteresis loops, and it has therefore been subjected to a detailed analysis. Simulation of the loops determines that each Mn3 unit is exchange-coupled with its neighbour primarily through the 1,3-ppmd 2 - linkers, confirming a weak ferromagnetic inter-Mn 3 interaction of J 12 ≈ +6.5 mK ($\hat{H}= -2J\hat{S}_i·\hat{S}_j$ convention). High-frequency EPR studies of a microcrystalline powder sample enable accurate determination of the zero-field splitting parameters of the uncoupled Mn3 SMMs, while also confirming the weak exchange interaction between the two SMMs within each [Mn 3 ] 2 dimer. The combined results emphasize the ability of designed covalent linkers to generate inter-SMM coupling of a particular sign and relative magnitude, and thus the ability of such linkers to modulate the quantum physics. As such, this article supports the feasibility of using designed covalent linkers to develop molecular oligomers of SMMs, or other magnetic molecules, as multi-qubit systems and/or other components of new quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Magneto-structural studies of an unusual [Mn III Mn II Gd III (OR) 4 ] 4– partial cubane from 2,2'-bis- p- t Bu-calix[4]arene

Reaction of 2,2'-bis- p - t Bu-calix[4]arene (H 8 L) with MnCl 2 ·4H 2 O, GdCl 3 ·6H 2 O and 2,6-pyridinedimethanol (H 2 pdm) affords [Mn III Mn II Gd III (H 3 L)(pdmH)(pdm)(MeOH) 2 (dmf)]·3MeCN·dmf ( 3 ·3MeCN·dmf) upon vapour diffusion of MeCN into the basic dmf/MeOH mother liquor. 3 crystallises in the tetragonal space group P 4 1 2 1 2 with the asymmetric unit comprising the entire cluster. The highly unusual core contains a triangular arrangement of Mn III Mn II Gd III ions housed within a [Mn III Mn II Gd III (OR) 4 ] 4– partial cubane. Magnetic susceptibility and magnetisation data reveal best fit parameters J Mn(II)–Mn(III) = +0.415 cm –1 , J Mn(III)–Gd(III) = +0.221 cm –1 , J Mn(II)–Gd(III) = –0.258 cm –1 and D Mn(III) = –4.139 cm –1 . Theoretically derived magnetic exchange interactions, anisotropy parameters, and magneto-structural correlations for 3 are in excellent agreement with the experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Evidence of Au(111) topological states in a kagome analogue lattice and their robustness beyond ultra-low temperatures and defect-free conditions

The experimental realization of kagome lattices that exhibit the predicted coexistence of topological states with high electron kinetics and non-dispersing quantum states remains challenging. Additionally, the robustness of these states against structural perturbations has rarely been explored. Here, we report on the formation of an analogue kagome structure via the electrostatic self-assembly of 4,7-dibromobenzo[c]-1,2,5-thiadiazole (2Br-BTD) molecules on Au(111). Local spectroscopic measurements, supported by theoretical calculations, reveal that the weak molecular coupling reshapes the topological-induced Shockley surface state of Au(111) by imposing a (7 × 7) periodicity, resulting in new band crossings. The molecular overlayer favours the opening of electron gaps at these positions manifested as sharp peaks in dI/dV spectra and electron localization in either the hexagonal or triangular sublattices of the kagome structure. To explore the robustness of these topological states, we monitored their stability under varied conditions, including different temperatures, the unaltered herringbone reconstruction of the Au(111) surface and local structural relaxation of the molecular assembly. These results demonstrate the degree of topological protection of these states, which holds potential for fundamental and applied research.

Austin, Dave [University of Central Florida, Orlan↗
DOE OSTI2025

Molecular orbital symmetry-driven trimer formation in Kagome correlated electron materials

Correlated electron materials with molecular orbital states extending over transition metal clusters can host multiferroicity, spin frustration, and unconventional insulating phases. However, the fundamental criteria that govern cluster formation and stability remain unclear. Here, we identify a symmetry, correlation, and electron-filling-driven criteria that stabilize triangular metal trimers in materials displaying transition metal Kagome patterns. Using density functional theory and chemical bonding analysis, we show that trimer formation emerges when 6–8 electrons occupy molecular orbitals derived from transition metal d-states, achieving near-complete filling of bonding states while avoiding antibonding occupation, and correlations are of intermediate strength. This principle explains the stability of Nb 3 X 8 (X = Cl, Br, I), and more broadly, our findings offer a general design rule to obtain quantum materials with quantum states extended across transition metal clusters.

Kumari, Varsha [Indiana Univ., Bloomington, IN (Un↗
DOE OSTI2018

Shaping effects on toroidal magnetohydrodynamic modes in the presence of plasma and wall resistivity

This study explores the effects of plasma shaping on magnetohydrodynamic mode stability and rotational stabilization in a tokamak, including both plasma and wall resistivity. Depending upon the plasma shape, safety factor, and distance from the wall, the β-limit for rotational stabilization is given by either the resistive-plasma ideal-wall (tearing mode) limit or the ideal-plasma resistive-wall (resistive wall mode) limit. In order to explore this broad parameter space, a sharp-boundary model is developed with a realistic geometry, resonant tearing surfaces, and a resistive wall. The β-limit achievable in the presence of stabilization by rigid plasma rotation, or by an equivalent feedback control with imaginary normal-field gain, is shown to peak at specific values of elongation and triangularity. As a result, it is shown that the optimal shaping with rotation typically coincides with transitions between tearing-dominated and wall-dominated mode behavior

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

On the importance of minimizing “coast-time” in x-ray driven inertially confined fusion implosions

By the time an inertially confined fusion (ICF) implosion has converged a factor of 20, its surface area has shrunk 400×, making it an inefficient x-ray energy absorber. So, ICF implosions are traditionally designed to have the laser drive shut off at a time, toff, well before bang-time, tBT, for a coast-time of tcoast=tBT−toff>1 ns. High-foot implosions on NIF showed a strong dependence of many key ICF performance quantities on reduced coast-time (by extending the duration of laser power after the peak power is first reached), most notably stagnation pressure and fusion yield. Herein we show that the ablation pressure, pabl, which drives high-foot implosions, is essentially triangular in temporal shape, and that reducing tcoast boosts pabl by as much as ∼2× prior to stagnation thus increasing fuel and hot-spot compression and implosion speed. One-dimensional simulations are used to track hydrodynamic characteristics for implosions with various coast-times and various assumed rates of hohlraum cooling after toff to illustrate how the late-time conditions exterior to the implosion can impact the fusion performance. A simple rocket model-like analytic theory demonstrates that reducing coast-time can lead to a ∼15% higher implosion velocity because the reduction in x-ray absorption efficiency at late-time is somewhat compensated by small (∼5%−10%) ablator mass remaining. Together with the increased ablation pressure, the additional implosion speed for short coast-time implosions can boost the stagnation pressure by ∼2× as compared to a longer coast-time version of the same implosion. Four key dimensionless parameters are identified and we find that reducing coast-time to as little as 500 ps still provides some benefit. Finally, we show how the high-foot implosion data is consistent with the above mentioned picture.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Enhancement-mode two-channel triple quantum dot from an undoped Si/Si 0.8 Ge 0.2 quantum well hetero-structure

Here, we demonstrate coupled triple dot operation and charge sensing capability for the recently introduced quantum dot technology employing undoped Si/Si 0.8 Ge 0.2 hetero-structures which also incorporate a single metal-gate layer to simplify fabrication. Si/SiGe hetero-structures with a Ge concentration of 20% rather than the more usual 30% typically encountered offer higher electron mobility. The devices consist of two in-plane parallel electron channels that host a double dot in one channel and a single dot in the other channel. In a device where the channels are sufficiently close a triple dot in a triangular configuration is induced leading to regions in the charge stability diagram where three charge-addition lines of different slope approach each other and anti-cross. In a device where the channels are further apart, the single dot charge-senses the double dot with relative change of ~2% in the sensor current.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

An integrated-modeling workflow has been developed in this paper for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape and various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q 95 ]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q 95 . On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. In conclusion, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster

We report that coupled cluster valence bond (CCVB) is a simple electronic structure method based on a perfect pairing (PP) reference with 2-pair recouplings for strong electron correlation problems. CCVB is spin-pure, size-consistent, and can exactly (in its active space) separate any molecule into atoms for which unrestricted Hartree-Fock (UHF) at dissociation is the sum of the ground state UHF energies of the atoms. However CCVB is far from a complete description of strong correlations. Its first failure to exactly describe spin-recouplings arises at the level of 3 electron pairs, such as the recoupling of 3 triplet oxygen atoms in the dissociation of singlet ozone. Such situations are often associated with spin frustration. To address this limitation, an extension of CCVB, termed CCVB+i3, is reported here that includes an independent (i) amplitude approximation to the 3-pair recouplings. CCVB+i3 thereby has the same basic computational requirements as those of CCVB, which has previously been shown to be an efficient method. CCVB+i3 correctly separates molecules that CCVB cannot. As a by-product, an independent 2-pair amplitude approximation to CCVB, called PP+i2, is also defined. Remarkably, PP+i2 can also correctly separate systems that CCVB cannot. CCVB+i3 is validated on the symmetric dissociation of D 3h ozone. CCVB+i3 is then used to explore the role of 3-pair recouplings in an [Fe 4 S 4 (SCH 3 ) 4 ] 2- cluster that has been used to model the iron-sulfur core of [Fe 4 S 4 ] ferredoxins. Using localized PP orbitals, such recouplings are demonstrated to be large in some low-lying singlet excited states of the cluster. Lastly, significant 3 pair recoupling amplitudes include the usual triangular motif associated with spin frustration and other geometric arrangements of the 3 entangled pairs across the 4 iron centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗