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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ALP-assisted strong first-order electroweak phase transition and baryogenesis

Axion-like particles (ALPs) can be naturally lighter than the electroweak scale. We consider an ALP that couples to the Standard Model Higgs to achieve the strong first-order electroweak phase transition. We discuss the two-field dynamics of the phase transition and the associated computation in detail and identify the viable parameter space. The ALP mass can be from the MeV to GeV scale. Baryon asymmetry can be explained by local baryogenesis without violating the current electron and atom electric dipole moment bound in most of the viable parameter space. The viable parameter space can be probed through Higgs exotic decay, rare kaon decay, the electron and atomic electric dipole moment, and the effective number of neutrinos in the cosmic microwave background in the future. The gravitational-wave signal is too weak to be detected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Unveiling the electronic structure and chemical bonding of the deprotonated cisplatin anion [(NH 3 )(NH 2 )PtCl 2 ] − via low-temperature photoelectron spectroscopy and theoretical calculations

The dehydrogenated cisplatin anion, [(NH 3 )(NH 2 )PtCl 2 ] − , was investigated via low-temperature photoelectron spectroscopy and theoretical calculations. Seven and four spectral peaks are respectively resolved at 193 and 266 nm, yielding rich electronic structure information for both the anion and neutral. From the threshold and maximum of the lowest electron binding energy band, the experimental adiabatic (ADE) and vertical detachment energies (VDE) are determined to be 3.3 ± 0.1 and 3.525 ± 0.025 eV, respectively. Theoretical calculations indicate the dominant isomer adopting a cis-geometry, in which the platinum center is coplanar with two chlorine and two nitrogen ligands. The calculated VDE of 3.54 eV based on this structure agrees well with the experimental value. Charge analyses reveal that the excess electron in the anion is primarily localized on the Pt and Cl atoms. A suite of theoretical analysis tools was employed to elucidate the bonding characteristics and interaction strength between Pt and its ligands.

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

Compositionally-driven surface nanostructuring on refractory compositionally complex alloys under low energy helium bombardment

Additive manufacturing enables user-defined control of the compositional complexity, opening new design spaces for complex concentrated alloys (CCAs). Refractory CCAs may offer enhanced performance in the divertor region of a fusion reactor environment where plasma-facing materials will be subject to high temperatures, low energy He and D particles, and 14 MeV neutrons. In this work, specimens with the nominal composition of NbTaMoTi, NbTaMo, NbTaTi, and NbTa were fabricated via directed energy deposition (DED) then bombarded with 40 eV He ions to a fluence of 2x10 26 m −2 at ∼ 1000 K. Post irradiation, the surface morphology and composition were examined with electron microscopy and x-ray photoelectron spectroscopy to offer information on the spatial distribution of surface nano-structuring. Sub-surface He bubbles driving the nano-structuring were examined with electron microscopy techniques. Analysis indicates the local composition directly influences the He bubble and tendril size, while the region with the highest complexity showed the shortest nano-structuring. Molecular Dynamics simulations complement the experimental results, showing comparable helium bubble growth and migration as a function of compositional complexity. This work demonstrates the compositional dependence of surface nanostructure formation of compositionally complex alloys, important for future design of complex plasma facing materials in fusion reactors.

Complex concentrated alloys↗
DOE OSTI2026

Bond Dissociation Energies of the Actinide Halides AnX, An = Ac–Lr and X = F–I, Utilizing Relativistic Composite Coupled Cluster Approaches

Bond dissociation energies (BDEs) have been calculated for the set of actinide halides AnX with An=Ac, Pa, and Np-Lr and X=F-I. Two composite thermochemistry methods based on the Feller-Peterson-Dixon (FPD) approach have been utilized, one involving spinor-based relativistic CCSD(T) calculations where spin-orbit (SO) was included at the orbital level and another using scalar relativistic CCSD(T) with a posteriori SO contributions based on 2-component multireference configuration interaction calculations. The method that was chosen for a given actinide halide was based on which representation yielded the best single determinant reference determinant for the coupled cluster calculation. The spinor-based method was chosen for all cases except for AmX, CmX, and BkX. Both composite approaches included contributions accounting for basis set truncation, outer-core correlation, the Gaunt interaction, and QED. The scalar FPD results, as well as the spinor-based calculations for AcF, also included higher order electron correlation up through CCSDT(Q). In addition to BDEs, CCSD(T) equilibrium bond lengths, harmonic frequencies, and vibrational anharmonicity constants are reported for all species. Last, the FPD BDEs for the fluorides were used to confirm the trend across the actinide series previously predicted by Gibson using bonding models based atomic promotion energies that provide a single 6d electron for bonding. In particular the local minimum in the BDEs at AmF is confirmed in the present calculations. Furthermore, the BDEs for LrX are predicted to be slightly larger than those of AcX, making them the largest in the actinide halide series.

Actinides↗
DOE OSTI2025

Enhanced Activity in Layered Metal-Oxide-Based Oxygen Evolution Catalysts by Layer-by-Layer Modulation of Metal-Ion Identity

Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions [(CoO 2 /K) 6 or (NiO 2 /K) 6 ] show limited activity, while homogeneously mixed-metal cobalt/nickel oxides [(Co n Ni (1–n) O 2 /K) 6 ] display moderate improvement. However, a layer-by-layer arrangement of alternating cobalt and nickel oxide sheets [e.g., (CoO 2 /K/NiO 2 /K)] provides superior catalytic performance, reducing the oxygen evolution overpotential by ∼200–400 mV. Density functional theory simulations provide an illustration of the electronic properties (density of states and localization of orbitals) that promote catalysis in the layer-segregated materials over those of homogeneous composition. This study reveals that atomic preorganization of metal ions within layered catalysts plays a more crucial role than the overall metal composition in enhancing catalytic efficiency for oxygen evolution.

catalysts↗
DOE OSTI2024

Three-dimensional hard X-ray ptychographic reflectometry imaging on extended mesoscopic surface structures

Many nanodevices and quantum devices, with their sizes often spanning from millimeters down to sub-nanometer, have intricate low-dimensional, non-uniform, or hierarchical structures on surfaces and interfaces. Since their functionalities are dependent on these structures, high-resolution surface-sensitive characterization becomes imperative to gain a comprehensive understanding of the function–structure relationship. We thus developed hard x-ray ptychographic reflectometry imaging, a new technique that merges the high-resolution two-dimensional imaging capabilities of hard x-ray ptychography for extended objects, with the high-resolution depth profiling capabilities of x-ray reflectivity for layered structures. The synergy of these two methods fully leverages both amplitude and phase information from ptychography reconstruction to not only reveal surface topography and localized structures, such as shapes and electron densities, but also yields statistical details, such as interfacial roughness that is not readily accessible through coherent imaging solely. The hard x-ray ptychographic reflectometry imaging is well-suited for three-dimensional imaging of mesoscopic samples, particularly those comprising planar or layered nanostructures on opaque supports, and could also offer a high-resolution surface metrology and defect analysis on semiconductor devices, such as integrated nanocircuits and lithographic photomasks for microchip fabrications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗
DOE OSTI2024

X-ray circular dichroism measured by cross-polarization x-ray transient grating

Measuring natural circular dichroism in the x-ray regime to extract stereochemical information from chiral molecules in solution remains a challenge. This is primarily due to technical limitations of the existing synchrotron sources, which hinder access to measurements of local chirality by exploiting core hole electronic transitions. In response to this challenge, we propose an alternative approach: utilizing XFEL-based cross-polarization x-ray transient grating (XTG). This method provides an indirect means to measure x-ray circular dichroism (XCD). Notably, our findings reveal that the signal emerges only once the excited cores have undergone dephasing through relaxation. XTG is now routinely measured in the XUV regime and has recently been made available for hard x-rays. Free electron lasers now offer polarization controls, and XTG can be extended to various polarization states for the two pump beams, making XCD measured by XTG feasible with the current state-of-the-art technology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
DOE OSTI2025

Quasiparticle Interference in Kitaev Quantum Spin Liquids

We study quasiparticle interference (QPI) in the Kitaev quantum spin liquid (QSL) for electrons tunneling into the QSL. The local tunneling conductance around a spin vacancy or localized vison reveals unique features associated with fractionalized Majorana fermions, chargons, and visons. In certain parameter regimes, the single-spinon density of states and momentum dispersion can both be directly extracted from the tunneling conductance. In conclusion, our results suggest that QPI is a promising tool for identifying the Kitaev QSL and its fractionalized excitations.

Anyons↗
DOE OSTI2026

Cooperative Charge Ordering Signature of Trimer Molecules in Infinite-Layer CaCoO 2

The infinite-layer compound CaCoO 2 provides a compelling platform to explore how local orbital distortions evolve into collective electronic order. Using resonant soft x-ray scattering (RSXS) and its time-resolved counterpart (tr-RSXS), we reveal a cooperative coupling between two intertwined orders at the same in-plane wave vector, 𝑞 ≈ (1/4, 1/4, 0), comprising a quasi-two-dimensional orbital order associated with the distorted Co (1) sites and a quasi-three-dimensional trimerlike charge order stabilized through Co-O-Ca hybridization. The charge-sensitive component exhibits a uniform relaxation time of ∼400 fs (391 ± 5 fs) across multiple Co resonances, evidencing a collective charge response. A comparable timescale observed in the orbital order associated with the highly distorted Co (1) sites indicates that this collective behavior naturally originates from the same orbital framework that mediates both charge and orbital degrees of freedom. Together, these findings establish CaCoO 2 as a model system in which Jahn-Teller distortions, orbital hybridization, and geometric frustration cooperate to form molecular trimer units that dictate the macroscopic electronic behavior.

Lee, J.-S. [SLAC National Accelerator Laboratory (↗
NASA NTRS1975

Jovian proton aurora

Auroral and polar cap emissions in a model Jovian atmosphere are determined for proton precipitation. The incident protons, which are characterized by representative spectra, are degraded in energy by applying the continuous slowing down approximation. All secondary and higher generation electrons are assumed to be absorbed locally and their contributions to the total emissions are included. Volume emission rates are calculated from the total direct excitation rates with corrections for cascading applied. Results show that most molecular hydrogen and helium emissions for polar cap precipitation are below the ambient dayglow values. Charge capture by precipitating protons is an important source of Lyman alpha and Balmer alpha emissions and offers a key to the detection of large fluxes of low energy protons.

Heaps, M. G.↗
NASA NTRS1976

Substorm effects observed in the auroral plasma

The effects of substorm temporal development on high-latitude particle precipitation and ionospheric convection patterns near midnight were studied with the aid of data from Atmosphere Explorer C. During quiet periods generally Maxwellian electron precipitation is observed from the central plasma sheet, which is completely contained within the sunward flow region. As substorms grow and begin to recover, a strong sunward flow appears within the high latitude ionospheric electron trough, equatorward of the central plasma sheet electron precipitation. Intense inverted-V electron structures consistent with strong electrostatic acceleration appear near the Harang discontinuity and extend poleward to the polar cap boundary. Then the trough flow weakens, the Harang discontinuity becomes a gradual reversal, and the electron inverted-V precipitation becomes localized at the polar cap boundary.

Burch, J. L.↗
NASA NTRS1979

Ionospheric wave spectrum measurements

The local spectrum S(k, omega) of either potential or electron-density fluctuations can be used to determine macroscopic-plasma characteristics such as the local density and temperature, transport coefficients, and drift current. This local spectrum can be determined by measuring the cross-power spectrum. The paper examines the practicality of using the cross-power spectrum analyzer on the Space Shuttle to measure ionospheric parameters. Particular attention is given to investigating the integration time required to measure the cross-power spectral density to a desired accuracy.

Harker, K. J.↗
NASA NTRS1984

Mean excitation energies for stopping powers in various materials using local plasma oscillator strengths

The basic model of Lindhard and Scharff, known as the local plasma model, is used to study the effects on stopping power of the chemical and physical state of the medium. Unlike previous work with the local plasma model, in which individual electron shifts in the plasma frequency were estimated empirically, he Pines correction derived for a degenerate Fermi gas is shown herein to provide a reasonable estimate, even on the atomic scale. Thus, the model is moved to a complete theoretical base requiring no empirical adjustments, as characteristic of past applications. The principal remaining error is in the overestimation of the low-energy absorption properties that are characteristic of the plasma model in the region of the atomic discrete spectrum, although higher-energy phenomena are accurately represented, and even excitation-to-ionization ratios are given to fair accuracy. Mean excitation energies for covalent-bonded gases and solids, for ionic gases and crystals, and for metals are calculated using first-order models of the bonded states.

Wilson, J. W.↗
NASA NTRS1984

Covalent bonding effect on the mean excitation energy of H2 with the local plasma model

Chemical bonding is taken into account explicitly in the determination of the mean excitation energy (I) for stopping power of H2 with the local plasma approximation by employing molecular electronic wave functions for H2 for the first time. This procedure leads to a new value for IH2 that is higher than all accepted experimental and theoretical values.

Kamaratos, E.↗
NASA NTRS1988

Acoustical Convective Cooling Or Heating

Small, efficient ultrasonic device circulates fluid. Vibrating at ultrasonic frequency, piezoelectric driver sets up vortexes transfering heat to or from object in space. Used on Earth to apply localized or concentrated cooling to individual electronic components or other small parts.

Trinh, Eugene H.↗
NASA NTRS1988

The electromagnetic effect on the critical ionization velocity process

Electromagnetic effects on the critical ionization velocity (CIV) process become important when the neutral gas velocity V(n) exceeds the local Alfven speed V(A). The electron heating due to unstable lower hybrid waves necessary for CIV still occurs, but the efficiency of the electron heating is significantly reduced when the electromagnetic effect comes into play. This is verified by a series of simulation runs using two-dimensional electromagnetic particle code combined with PANIC. The significance of the electromagnetic effects for the occurrence of CIV in the comet-solar wind interaction and other space phenomena is briefly discussed. It is found that the comet environment is marginal for the excitation of CIV.

Machida, S.↗