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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Space Charge Effects on Spin Polarization in High-Intensity Preinjector

This analytical study investigates the space charge impact on electron beam polarization within the low-energy range, spanning from the polarized electron gun up to the linac. The research study three sections: the gun-to-Wien filter interface, the Wien filter section, and the bunching section. We will comprehensively assess polarization degradation mechanisms in each region characterized by space charge effects. We are planning to simulate the spin tracking through the entire low-energy transmission system using Generalized Particle Tracer (GPT) to validate our analytical findings and includes the higher order components.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

The impact of collisionality on the runaway electron avalanche during a tokamak disruption

The exponential growth (avalanching) of runaway electrons (REs) during a tokamak disruption continues to be a large uncertainty in RE modeling. The present work investigates the impact of tokamak geometry on the efficiency of the avalanche mechanism across a broad range of disruption scenarios. It is found that the parameter ν *,crit ⁠, describing the collisionality at the critical energy to run away, delineates how toroidal geometry impacts RE formation. In particular, utilizing a reduced but self-consistent description of plasma power balance, it is shown that for a high-density deuterium-dominated plasma, ν *,crit is robustly less than one, resulting in a substantial decrease in the efficiency of the RE avalanche compared to predictions from slab geometry. In contrast, for plasmas containing a substantial quantity of neon or argon, ν *,crit ≳1, no reduction of the avalanche is observed due to toroidal geometry. This sharp contrast in the impact of low- vs high-Z material results primarily from the relatively strong radiative cooling from high-Z impurities, enabling the plasma to be radiatively pinned at low temperatures and thus large electric fields, even for modest quantities of high-Z material.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Toward an improved nonlocal thermodynamic equilibrium model for more predictive simulations of ignition scale hohlraums

Recently, nonlocal thermodynamic equilibrium (NLTE) modeling has been identified as the primary reason for discrepant predictions of the peak neutron production time in indirectly driven inertial confinement fusion (ICF) platforms. It has also been observed that predictions of collisional excitation rates differ by as much as 50% from measurements. Theoretical uncertainties in dielectronic recombination rates have also been posited as possibly contributing to errors in NLTE predictions. This work examines the impact of multipliers on collisional excitation and dielectronic recombination rates on simulations of a directly driven gold sphere and an indirect drive ICF implosion. It is found that multipliers on the collisional excitation rates have a strong impact on radiant intensity and electron temperature and a weaker impact on ionization state, whereas multipliers on dielectronic recombinations rates strongly impact ionization state with a smaller impact on radiant intensity and electron temperature. A self-consistent NLTE model which places multipliers on differing transitions, as motivated by experimental measurements and more detailed atomic physics predictions, improves agreement but does not completely eliminate discrepancies with measurements of the radiant intensity within the 2–4 keV spectral range.

Farmer, W. A. [Lawrence Livermore National Laborat↗
DOE OSTI2025

Effects of Galactic Irradiation on Thermal and Electronic Transport in Tungsten

The impact of irradiation on the thermal and electronic properties of materials is a persistent puzzle, particularly defect formation at the atomic and nanoscales. This work examines the nanoscale effects of low-energy irradiation on tungsten (W), focusing on defect-induced modifications to thermal and electronic transport. Using the site-projected thermal conductivity (SPTC) method [A. Gautam et al. PSS-RRL, 2400306, 2024], bulk and twin-grain boundary W with vacancy defects based on the Norgett–Robinson–Torrens displacements per atom model is analyzed. SPTC provides a detailed prediction of postcascade spatial thermal conductivity distribution. Electronic conductivity activity is estimated using the “N 2 method” [K. Nepal et al. Carbon, 119711, 2025] to explore the consequences of vacancies and grain boundaries, highlighting the defect-dependent nature of charge transport behavior. These findings offer high-resolution insights into irradiation-driven transport phenomena, with implications for space-exposed materials and nanoscale thermal/electronic management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electron transport in a tokamak scrape-off layer: impact of toroidal nonuniformities of divertor targets

An analysis of electron dynamics is carried out in the tokamak scrape-off layer (SOL) region. Small non-axisymmetric perturbations of the divertor target sheath potential affect electron drift orbits in the SOL and may lead to non-ambipolar electron radial transport. The resulting rates of electron convection, diffusion, and mobility are calculated analytically, and the analytic results are compared with direct numerical simulations of electron drift orbits. The proposed mechanism of non-ambipolar electron transport may be relevant to the sustainment of the SOL plasma quasi-neutrality in the ‘heuristic’ model of the SOL width (Eich et al 2011 Phys. Rev. Lett. 107 215001).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Tuning Interface Electronic Properties via Chiral Two‐Dimensional Metal‐Organic Frameworks

Control over structural symmetries in nanomaterials offers a powerful approach to engineer electronic properties. For instance, breaking of mirror symmetries in two-dimensional (2D) materials with a hexagonal lattice can lead to nontrivial electronic topologies and correlated-electron phenomena. Yet, the impact of structural chirality on the electronic properties of 2D materials and interfaces remains underexplored. Here, how chiral phases of a 2D metal-organic framework (MOF) with a hexagonal lattice—consisting of hexaazatriphenylene molecules coordinated to Cu atoms—scatter, confine, and perturb the Shockley surface state (SS) electrons of an underlying Ag(111) substrate is investigated. Via low-temperature scanning tunneling microscopy and spectroscopy, noncontact atomic force microscopy, and numerical calculations based on an electronic plane-wave expansion method, modifications of the Ag(111) SS band structure are shown and quantified, including gap openings and lifts of band degeneracies, driven exclusively by the structural chirality of the 2D MOF phases. These findings highlight how structural symmetries, in particular chirality, affect electronic states at material interfaces, expanding on the toolkit for designing 2D materials with tailored electronic properties.

band structure engineering↗
DOE OSTI2026

Visualizing the impact of quenched disorder on 2D electron Wigner solids

Electron Wigner solids (WSs) provide an ideal system for understanding the competing effects of electron–electron and electron–disorder interactions, a central unsolved problem in condensed matter physics. Progress in this topic has been limited by a lack of single-defect-resolved experimental measurements as well as accurate theoretical tools to enable realistic experiment/theory comparison. Here, in this study, we overcome these limitations by combining atomically resolved scanning tunnelling microscopy (STM) with neural-quantum-state quantum Monte Carlo (NQS-QMC) simulation of disordered 2D electron WSs to discover new disorder-induced physical regimes of correlated electron behaviour. STM was used to image the electron density (n e )-dependent evolution of electron WSs in gate-tunable bilayer MoSe 2 (BL-MoSe 2 ) devices with varying long-range (n LR ) and short-range (n SR ) disorder densities. These images were compared with NQS-QMC simulations using realistic disorder maps extracted from experiment, thus allowing the roles of different disorder types to be disentangled. We identify two distinct physical regimes for disordered electron WSs that depend on n SR . For n SR ≲ n e , the WS behaviour is dominated by long-range disorder and features extensive mixed solid–liquid phases, a new type of local re-entrant melting/crystallization and prominent Friedel oscillations. By contrast, when n SR ≫ n e , these features are suppressed and a more robust amorphous WS phase emerges that persists to higher n e , highlighting the importance of short-range disorder in this regime. Our work establishes a powerful framework for studying disordered quantum solids through a combined experimental–theoretical approach.

Ge, Zhehao [University of California, Berkeley, CA↗
DOE OSTI2025

Hierarchical Hybrid Multifunctional Materials through Interface Engineering

This project focuses on the development of stimuli-responsive hybrid multifunctional materials. We place emphasis on the design, synthesis, structural characterization, evaluation of functional properties (electronic, thermal and optical) of several (1-x)Cu 2 Se/(x)WBGS hierarchical bulk composites between Cu 2 Se, a narrow band gap semiconductor (NBGS), with a range of wider band gap semiconductors (WBGS) such as CuMSe 2 (M = Al, Ga, In, Fe, Cr) and Cu 4 TiSe 4 . Cu2Se is a well-studied NBGS with excellent thermoelectric properties (high electrical conductivity, large thermopower, etc.) while CuMSe 2 and Cu 4 TiSe 4 are high performance solar absorber materials (large band gap, large absorption coefficient, etc.). Our primary objectives are (i) to demonstrate the ability to integrate dissimilar functional properties such as large optical absorption coefficient and high electronic conductivity, within (1-x)Cu 2 Se/(x)WBGS composite; and (ii) to establish the correlation between the hierarchical structural entanglement of Cu 2 Se with WBGS (CuMSe 2 or Cu 4 TiSe 4 ) phase, the interactions between native electronic defects within the coexisting phases in the resulting (1-x)Cu 2 Se/(x)WBGS bulk composites , and the impacts on their electronic conductivity, thermal transport and optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers

Here, the electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices. In recent years, the application of this “twistronics” concept to interfacial electrochemistry has unveiled unique pathways for tailoring the electrochemical reactivity. Furthermore, this Account provides an overview of our work that leveraged a suite of structural characterization methods, such as interferometric four-dimensional scanning transmission electron microscopy, dark-field transmission electron microscopy, and scanning tunneling microscopy, along with nanoscale electrochemical measurement techniques, namely, scanning electrochemical cell microscopy (SECCM), to uncover and dissect the profound impact of electrode electronic structure, controlled by interlayer twist, on interfacial electron transfer kinetics.

Charge transfer↗
DOE OSTI2026

Impact of Resonant Magnetic Perturbations on the Toroidal Location of the Runaway Electron Final Loss Strike Point

It is demonstrated that the peak toroidal impact phase of the post-disruption runaway electrons (REs) can be varied shot-to-shot by means of applied static non-axisymmetric (3D) magnetic fields, or resonant magnetic perturbations (RMPs). In the experiments, high-current (500 kA), purged RE plateaus (i.e. low impurity post-disruption plasmas with current carried completely by REs) were terminated on the DIII-D tokamak center post (CP). The global toroidal impact peak of the REs appears to be dominantly set by the toroidal phase of a wall-locked tearing mode, typically (m/n) = (2/1), but sometimes (m/n) = (3/2). In the absence of external RMP, the locked mode reliably locks close to a preferred toroidal phase Φ ≃ 75◦ probably set by intrinsic error fields. With applied RMP, the locked mode and RE impact phase is pushed to a new location. When the tearing mode is (m/n) = (2/1), the phase is well controlled and tracks the applied RMP phase, but in the case of an (m/n) = (3/2) tearing mode, the new phase location is not well controlled. These results could have application in ITER and other fusion power plant (FPP) - sized tokamaks as a method for spreading disruption first wall damage from REs

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Assessing the Impacts of Conformational Fluxionality on Copper(II/I) Electron Transfer Self-Exchange

Typical Cu(II/I) complexes exhibit hallmark structural changes during their electron transfer (ET) reactions that result from the (pseudo) Jahn-Teller distortions and changes in polarizability inherent to their d 10 / d 9 configurations. Given that such structural changes incur large reorganization energy penalties, slow the rates of ET are characteristic of these compounds. Notwithstanding, we recently reported a set of Cu(II/I) complexes that undergo significant and well-defined structural changes during their redox reactions yet exhibit rapid (> 10 5 M ‒1 s ‒1 ) ET self-exchange rate constants ( k 11 ). To explain these results we proposed a pre-equilibrium model in which inherent conformational fluxionality in one of the two oxidation states provides access to pathways involving lower reorganization energies during the ET event. Herein we report our results testing this hypothesis through the preparation and study of a homologous series of compounds exhibiting varying extents of con-formational fluxionality in the Cu(I) state. We characterize these compounds electrochemically, structurally, and by varia-ble temperature NMR spectroscopy to provide experimental evidence for increase fluxionality across the series. We then correlate the trend with increasing k 11 through NMR linewidth broadening experiments, further taking care to define the impacts of solvent impurities therein. Finally, the nature of the conformational rearrangements, and their relation to increased k 11 are explored computationally to reveal differential Boltzmann populations of conformers across the series. The cumulative results of these studies support a previously underappreciated strategy for overcoming barriers to slow ET kinetics: via the incorporation of conformational fluxionality.

Singh, Aditi↗
DOE OSTI2024

Electron tail suppression and effective collisionality due to synchrotron emission and absorption in mildly relativistic plasmas

Synchrotron radiation losses are a significant cause of concern for high-temperature aneutronic fusion reactions such as proton–Boron 11. The fact that radiation losses occur primarily in the high-energy tail, where the radiation itself has a substantial impact on the electron distribution, necessitates a self-consistent approach to modeling the diffusion and drag induced by synchrotron absorption and emission. Furthermore, an accurate model must account for the fact that the radiation emission spectrum is momentum-dependent, and the plasma opacity is frequency-dependent. Here, we present a simple Fokker–Planck operator, built on a newly solved-for blackbody synchrotron diffusion operator, which captures all relevant features of the synchrotron radiation. Focusing on magnetic mirror fusion plasmas, we show that significant suppression of the electron distribution occurs for relativistic values of the perpendicular electron momentum, which therefore emit much less radiation than predicted under the assumption of a Maxwell–Jüttner distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Resonant inelastic x-ray scattering investigation of Hund's and spin-orbit coupling in 5 d 2 double perovskites

𝐵 site ordered 5⁢𝑑 2 double perovskites (𝐴 2 ⁢𝐵⁢𝐵′⁢O 6 , 𝐵′ = 5⁢𝑑 2 ) display a remarkable range of physical properties upon variation of the chosen 𝐵 and 𝐵′ site ions. This sensitivity to chemical substitution reflects the delicate balance and profound impact of strong electronic correlation and spin-orbit coupling in such systems. Here, we present rhenium 𝐿 2 and 𝐿 3 resonant inelastic x-ray scattering (RIXS) measurements of two such physically dissimilar materials, Mott-insultating Ba 2⁢ Y⁢Re⁢O 6 and semiconducting Sr 2⁢ Cr⁢Re⁢O 6 . Despite these differences, our RIXS results reveal similar energy scales of Hund's (𝐽 𝐻 ) and spin-orbit coupling (𝜁) in the two materials, with both systems firmly in the intermediate Hund's coupling regime where 𝐽 𝐻 /𝜁∼1. However, there are clear differences in their RIXS spectra. The conductive character of Sr 2⁢ Cr⁢Re⁢O 6 broadens and obfuscates the atomic transitions within an electron-hole continuum, while the insulating character of Ba 2 ⁢Y⁢Re⁢O 6 results in sharp atomic excitations. This contrast in their RIXS spectra despite their similar energy scales reflects a difference in the itinerancy-promoting hopping integral and illustrates the impact of the local crystal environment in double perovskites. Finally, 𝐿 2 and 𝐿 3 edge analyses of the atomic excitations in Ba 2 ⁢Y⁢Re⁢O 6 reveal that the ordering of the low lying excited states is inverted compared to previous reports, such that the appropriate energy scales of Hund's and spin-orbit coupling are significantly modified. We present exact diagonalization calculations of the RIXS spectra at both edges which show good agreement with our results for new energy scales of 𝜁 = 0.290⁢(5)⁢eV and 𝐽 𝐻 = 0.38⁢(2)⁢eV [𝐽 𝐻 /𝜁 = 1.30⁢(5)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na 3 ⁢Co 2 ⁢SbO 6 under strain

Na 3 Co 2 SbO 6 is a promising candidate to realize the Kitaev spin liquid phase since the large Kitaev spin exchange interaction is tunable via the change in electronic structure, such as the trigonal crystal field splitting (Δ TCF ). Here, in this study, we show that the uncorrelated electronic structure of Na 3 Co 2 SbO 6 is rather insensitive to the strain effect due to the low crystal symmetry accompanied by oxygen displacements and the presence of Sb s orbitals. Using density functional theory plus dynamical mean field theory, we find that the correlated electronic structure of Na 3 Co 2 SbO 6 is an orbital-selective Mott insulating state where the trigonal a 1g orbital is insulating due to the nearly full occupation, while other d orbitals behave as typical Mott insulators, resulting in the effective tunability of Δ TCF under the strain effect. The sign change of Δ TCF can occur as the in-plane tensile strain is applied, and the Kitaev spin liquid phase could possibly be realized due to the strongly suppressed Δ TCF under tensile strain. Our results show that the local Co-site symmetry and dynamical correlation effects will play an important role in engineering the novel magnetic phase in this and related materials.

Nguyen, Nam [Univ. of Illinois, Chicago, IL (Unite↗
DOE OSTI2024

Designing Ta C Virtual Substrates for Vertical Al x Ga 1 − x N Power Electronics Devices

Power electronics are critical for a sustainable energy future, playing a key role in electrification and integration of renewable energy sources into the grid. Advances in ultrawide band gap materials are needed to handle higher powers in smaller form factors while reducing electrical and thermal losses. High Al content Al x Ga 1 − x N is theoretically capable of meeting these demands, but its impact in power electronics has been severely restricted by a lack of substrates that can satisfy conductivity, lattice matching, and/or thermal expansion requirements. We demonstrate that electrically conductive Ta C can be used as a virtual substrate for Al x Ga 1 − x N heteroepitaxy. Scaleably sputtered Ta C grown on Al 2 O 3 , followed by high-temperature face-to-face annealing, produces a thin film Ta C template with an effective hexagonal lattice constant matched to Al 0.70 Ga 0.30 N . Annealing of the Ta C promotes recrystallization, significantly improving crystallinity and reducing crystalline defects from as-deposited columnar grains to a step-and-terrace surface morphology, enabling the subsequent growth of high-quality Al 0.70 Ga 0.30 N by molecular beam epitaxy. X-ray diffraction and scanning transmission electron microscopy confirm that the Al x Ga 1 − x N layer is heteroepitaxially aligned, strain-free, and lattice-matched, transitioning abruptly from Ta C to Al x Ga 1 − x N without intermediate phases. These results demonstrate Ta C virtual substrates as electrically conductive, lattice-matched, and thermally compatible templates for vertical Al x Ga 1 − x N devices that can meet the growing power needs of a sustainable energy future. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay of Crystal Structure and Magnetic Properties of the Eu 5.08-x Sr x Al 3 Sb 6 Solid Solution

Zintl phases containing rare-earth metals have gained attention due to their magnetic, electronic, and thermoelectric properties. Eu 5.08 Al 3 Sb 6 is a new structure type (monoclinic space group C2/m) that can be described as a pseudorock-salt EuSb motif with the Eu-centered Sb octahedra at the origin of the unit cell, and on the C-face center, containing either Eu (8%) or an Al 4 tetrahedron modeled as a dual tetrahedron (37.5%). The complete solid solution of Eu 5.08–x Sr x Al 3 Sb 6 can be prepared; however, the cation totals vacillate from 5 to 5.24 depending on the Al content. Al K-edge XANES shows a shift to higher energy relative to the Al metal but at slightly lower energy relative to AlSb, indicating an intermediate oxidation state closer to +3 than 0. The lack of an Al K-edge shift with the incorporation of Sr suggests that changes in Sr content do not have a meaningful impact on the electronics of the Al tetrahedra. Investigation of the solid solution structures provides evidence for classifying this structure type as a polar intermetallic phase with variable composition. Magnetization measurements were collected for the solid solution and show complex magnetic ordering with competing ferromagnetic and antiferromagnetic interactions as the Sr content increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cost estimation of balance of plant equipment scale up for proton exchange membrane water electrolyzer systems

Water electrolyzers that use electricity to split water into hydrogen and oxygen could be a key technology for increasing hydrogen supply to meet expanded and emerging market applications, although currently the capital costs of these electrolyzers are high. Here we examine cost reductions that might be achieved by scaling up proton exchange membrane (PEM) electrolyzer systems and leveraging economies of scale through balance of plant (BOP) components for system sizes between 1 MW and 1 GW. We estimate BOP equipment capital costs of about $\$$848/kW at 1 MW, potentially decreasing to $\$$87/kW at 1 GW (2022-dollar year basis) with most of the cost reduction happening as systems scale from 1 MW to 100 MW. We find that BOP subsystems hydrogen drying and water knockout benefited the most from economies-of-scale cost reductions, and piping, instrumentation, and housing and power electronics were less impacted. These cost reductions from economies of scale could be more significant than estimated cost reductions from manufacturing scale-up reported in literature. These results add to the knowledge base that could guide optimal system designs that balance process scale-up with plant modularization and numbering-up. We also estimate that scaling up BOP could potentially lower the levelized cost of hydrogen (LCOH) by $\$$1.7-$\$$4.6/kg, depending on the scale-up magnitude and the plant capacity factor.

08 HYDROGEN↗