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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Reduced trap state density in AlGaN/GaN HEMTs with low-temperature CVD-grown BN gate dielectric

In this Letter, low-temperature (400 °C) chemical vapor deposition-grown boron nitride (BN) was investigated as the gate dielectric for AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) on a Si substrate. Comprehensive characterizations using x-ray photoelectron spectroscopy, reflection electron energy loss spectroscopy, atomic force microscope, high-resolution transmission electron microscopy, and time-of-flight secondary ion mass spectrometry were conducted to analyze the deposited BN dielectric. Compared with conventional Schottky-gate HEMTs, the MISHEMTs exhibited significantly enhanced performance with 3 orders of magnitude lower reverse gate leakage current, a lower off-state current of 1 × 10−7 mA/mm, a higher on/off current ratio of 108, and lower on-resistance of 5.40 Ω mm. The frequency-dependent conductance measurement was performed to analyze the BN/HEMT interface, unveiling a low interface trap state density (Dit) on the order of 5 × 1011–6 × 1011 cm−2 eV−1. This work shows the effectiveness of low-temperature BN dielectrics and their potential for advancing GaN MISHEMTs toward high-performance power and RF electronics applications.

Physics↗
DOE OSTI2021

A Dicopper Nitrenoid by Oxidation of a Cu'Cu' Core: Synthesis, Electronic Structure, and Reactivity

A dicopper nitrenoid complex was prepared by formal oxidative addition of the nitrenoid fragment to a dicopper(I) center by reaction with the iminoiodinane PhINTs (Ts = tosylate). This nitrenoid complex, (DPFN)Cu 2 (μ-NTs)[NTf 2 ] 2 (DPFN = 2,7-bis(fluorodi(2-pyridyl)methyl)-1,8-naphthyridine), is a powerful H atom abstractor that reacts with a range of strong C–H bonds to form a mixed-valence Cu(I)/Cu(II) μ-NHTs amido complex in the first example of a clean H atom transfer to a dicopper nitrenoid core. In line with this reactivity, DFT calculations reveal that the nitrenoid is best described as an iminyl (NR radical anion) complex. The nitrenoid was trapped by the addition of water to form a mixed-donor hydroxo/amido dicopper(II) complex, which was independently obtained by reaction of a Cu 2 (μ-OH) 2 complex with an amine through a protonolysis pathway. Furthermore, this mixed-donor complex is an analogue for the proposed intermediate in copper-catalyzed Chan–Evans–Lam coupling, which proceeds via C–X (X = N or O) bond formation. Treatment of the dicopper(II) mixed donor complex with MgPh 2 (THF) 2 resulted in generation of a mixture that includes both phenol and a previously reported dicopper(I) bridging phenyl complex, illustrating that both reduction of dicopper(II) to dicopper(I) and concomitant C–X bond formation are feasible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pushing the heterometal doping limit while preserving long-lived charge separation in a Ti-based MOF photocatalyst

Here, this study explores the nature, dynamics, and reactivity of the photo-induced charge separated excited state in a Fe 3+ -doped titanium-based metal organic framework (MOF), xFeMIL125-NH 2 , as a function of iron concentration. The MOF is synthesized with doping levels x = 0.5, 1 and 2 Fe node sites per octameric Ti-oxo cluster and characterized by powder x-ray diffraction, UV-vis diffuse reflectance, atomic absorption, and steady state Fe K-edge X-ray absorption spectroscopy. For each doping level, time-resolved X-ray transient absorption spectroscopy studies confirm the electron trap site role of the Fe sites in the excited state. Time scan data reveal multiexponential decay kinetics for the charge recombination processes which extend into the microsecond range for all three concentrations. A series of dye photodegradation studies, based on the oxidative decomposition of Rhodamine B, demonstrates the reactivity of the charge separated excited state and the photocatalytic capacity of these MOF materials compared to traditional heterometal-doped semiconductor photocatalysts.

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

Post-Irradiation Evaluation of Eurofer97 Fracture Toughness Using Miniature Multinotch Bend Bar Specimens

In this study, we performed fracture toughness characterization of ten neutron-irradiated Eurofer97 variants using precracked miniature multi-notch bend bar (M4CVN) specimens based on the Master Curve method in the ASTM E1921 standard. The neutron irradiation was performed in the flux trap position of the High Flux Isotope Reactor (HFIR) of the Oak Ridge National Laboratory (ORNL) with the nominal irradiation temperature of 300°C and irradiation dose of 2.5 displacements per atom (dpa). Depending on the irradiation temperature and materials, we observed different degrees of irradiation hardening and embrittlement for ten Eurofer97 variants. The upper shift in the Master Curve reference temperature T0Q vs. the increase in Vickers microhardness values showed a liner relationship for only a few materials indicating different irradiation responses of the Eurofer97 variants.

Chen, Xiang↗
DOE OSTI2025

Laboratory Measurements of n >= 3 K-shell Transition Energies of Sulfur Ions from F-like S viii to Li-like S xiv

Inner-shell transitions are ubiquitous in nonequilibrium collisionally ionized plasmas, such as supernova remnants, and in photoionized plasmas, such as outflows from active galactic nuclei and X-ray binaries. Inner-shell X-ray emission can help determine key parameters of these systems, such as ionization time, τ, and ionization parameter, ξ. Despite their importance, only theoretical inner-shell transition energies are available for many ions. To provide experimental benchmarks, we have measured the dominant n → 1 K-shell transitions of sulfur ions where n ≥ 3 from Li-like S xiv to F-like S viii using LLNL’s SuperEBIT electron beam ion trap and the NASA/GSFC EBIT Calorimeter Spectrometer (ECS). We identify over 30 spectral features and measure their energies with uncertainties in the ∼0.1–1 eV range. We compare these results to Flexible Atomic Code (FAC) and multireference Møller–Plesset (MR-MP) calculations and find differences between theory and experiment of ∼1 eV for FAC and <0.5 eV for most MR-MP calculations. We also compare these results to two widely used atomic databases, AtomDB and CHIANTI, and find discrepancies as high as 7 eV. Furthermore, many transitions are missing from these databases despite being prominent in our data.

Atomic data benchmarking↗
DOE OSTI2020

Nonadiabatic Energy Fluctuations of Scale-Invariant Quantum Systems in a Time-Dependent Trap

We consider the nonadiabatic energy fluctuations of a many-body system in a time-dependent harmonic trap. In the presence of scale-invariance, the dynamics becomes self-similar and the nondiabatic energy fluctuations can be found in terms of the initial expectation values of the second moments of the Hamiltonian, square position, and squeezing operators. Nonadiabatic features are expressed in terms of the scaling factor governing the size of the atomic cloud, which can be extracted from time-of-flight images. We apply this exact relation to a number of examples: the single-particle harmonic oscillator, the one-dimensional Calogero-Sutherland model, describing bosons with inverse-square interactions that includes the non-interacting Bose gas and the Tonks-Girdardeau gas as limiting cases, and the unitary Fermi gas. We illustrate these results for various expansion protocols involving sudden quenches of the trap frequency, linear ramps and shortcuts to adiabaticity. Our results pave the way to the experimental study of nonadiabatic energy fluctuations in driven quantum fluids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Superdiffusion of quantized vortices uncovering scaling laws in quantum turbulence

Significance Quantum turbulence (QT) can appear in the presence of a chaotic tangle of quantized vortices in various quantum-fluid systems, including atomic Bose–Einstein condensates, superfluid helium, superfluid neutron stars, etc. Insights into the generic scaling behaviors of tangled vortices are crucial in developing an advanced statistical model of QT. By tracking tracer particles trapped on vortices in superfluid 4 He, we report the observation of an apparent superdiffusion of the vortices in QT. Our analysis shows that this superdiffusion is not due to Lévy flights, i.e., long-distance hops that are responsible for superdiffusion of random walkers. Instead, a power-law scaling of the vortex–velocity correlation is identified as the cause. This finding may motivate extensive future research on hidden scaling laws in QT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Inner-shell photoionization of free and confined Mg in the region of the 2p thresholds

In this work, photoionization of the free and confined Mg (Mg@C 60 ) have been calculated in the vicinity of the inner-shell 2p thresholds using R -matrix at the Breit–Pauli R -matrix level with a particular emphasis on the various resonance series leading up to the two lowest inner-shell thresholds and the changes resulting from the confinement. For free Mg, the calculated resonance positions agree well with NIST values, and a number of new resonances are identified. For confined Mg, the calculation was done for various depths of the confining potential well in order to follow the trajectories of the resonances as a function of well depth. The results for the well depth corresponding to Mg@C 60 showed that most of the resonances moved to higher photon energy, as a result of the confinement, but a few moved to lower energies. This phenomenology was found to result from the fact that the 3p, 3d and 4s excitations are trapped by the confining potential well, while the higher excitations were not.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Entanglement Generation in Weakly Driven Arrays of Multilevel Atoms via Dipolar Interactions

We investigate the driven-dissipative dynamics of multilevel atomic arrays interacting via dipolar interactions at subwavelength spacings. Unlike two-level atoms in the weakly excited regime, multilevel atoms can become strongly entangled. Here, the entanglement manifests as the growth of spin waves in the ground-state manifold and survives after turning off the drive. We propose the 2.9 μ⁢m transition between 3 P 2 ↔ 3 D 3 in 88 Sr with 389 nm trapping light as a platform to test our predictions and explore many-body physics with light-matter interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Characterization of Two Positional Isomers of the Cs + Gly Complex Using Two-Color, IR–IR Photobleaching of the Cryogenically Cooled Ions

Metal ion binding to amino acid residues is an important interaction motif that controls the tertiary structures of oligopeptides. Analyses of the vibrational band patterns displayed by the amino acid scaffolds are commonly used to characterize the local docking motifs. Here we carry out two-color, IR-IR photobleaching measurements to obtain isomer-selective vibrational spectra of the Cs + Gly ion-molecule complex isolated in a cryogenically cooled, radiofrequency ion trap. The distinct band patterns of two non-interconverting isomers are observed and traced to different bidentate binding motifs between Cs + and the glycine scaffold. In one isomer, the ion attaches to the oxygen atoms of the carboxyl group whereas in the other it docks to the amino nitrogen and the carbonyl oxygen. Attachment to the acid head group yields a very diffuse absorption associated the OH group engaged in a strong intramolecular H-bond that closes a 5 membered ring. Furthermore, the band assignments, rearrangement pathways and electrostatic distortion of the electron density distributions in the glycine scaffold by the proximal ion are explored with electronic structure calculations and anharmonic theory.

Infrared spectroscopy↗
DOE OSTI2022

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗
DOE OSTI2023

Laser-Induced Trapping of Metastable Amorphous AlO x /C (2.5 < x ≤ 3.5) Nanocomposites: Implications for Use as Solid Phase Gas Generators

The synthesis of kinetically "frozen" metastable nanostructures remains elusive. This limitation has severely restricted the current paradigms in materials discovery. We overcame this challenge by phase-stabilizing unusually hyperoxidized and metastable amorphous aluminum oxide (a-AlO x ; 2.5 < x ≤ 3.5) nanostructures. Specifically, we employed laser ablation synthesis in solution (LASiS) as a one-pot nonequilibrium technique to achieve this pivotal advancement. Structural and compositional characterizations of the as-synthesized material reveal highly disordered a-AlO x nanoparticles that are remarkably stabilized by interfacial monolayers of ordered carbon atoms. Both structure and chemical composition were confirmed with disparate characterization methods at different length scales. The nanoparticles of sizes less than10 nm were stable even at elevated temperatures. Only at temperatures higher than 750 °C do the a-AlO x structures undergo a solid-solid phase transition that culminates in the formation of stable α-Al 2 O 3 while releasing excess trapped gases. In conclusion, such disruptive materials can find applications in emerging technologies seeking metastable phase-change materials for solid phase gas generators, batteries, neuromorphic computing, and energetic additives.

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

Confinement Effects on Furfuryl Alcohol Reactions over Porous Bilayer Silica-Modified Pd(111)

In recent years, hexagonally ordered silica bilayer films have been successfully grown and characterized on metal substrates. To investigate how confinement effects from the silica films can influence catalytic reactions, we studied the reaction of furfuryl alcohol on a Pd(111) surface modified with a ~4 Å thick silica bilayer film [BL-silica/Pd(111)] containing micro- and mesopores. Temperature-programmed desorption (TPD) experiments showed that BL-silica/Pd(111) catalyzed similar reactions to those catalyzed by bare Pd(111); however, the products desorbed at higher temperatures in the presence of the film. In addition, hydrogenation of trapped C3HX fragments at high temperature was detected on BL-silica/Pd(111), which resulted in propane production. Density functional theory calculations indicated that the BL-silica film weakened adsorption of reaction intermediates, including atomic hydrogen, on the Pd surface. The overall effect of the film opens the possibility of selectively hydrogenating multifunctional molecules, with significantly higher selectivity than on the bare Pd(111) surface.

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

Optical design and efficiency measurement of an extreme ultraviolet high-resolution spectrometer for unresolved transition array research

Understanding the structures of the unresolved transition array (UTA) observed in extreme ultraviolet (EUV) spectra from many-electron atoms is crucial for various applications, including fusion science and nanolithography. Here, to measure the fine structure of the UTA from tungsten and tin at around 5 and 13.5 nm at the Tokyo electron beam ion trap, we developed a high-resolution EUV spectrometer. The designed spectrometer achieves a resolving power of λ/dλ > 5000 at 5 and 13.5 nm. The fabricated large-area grating was experimentally examined at beamline BL5B of the UVSOR synchrotron facility to evaluate the diffraction efficiencies and their variation across the ruled area. The measured diffraction efficiencies are 0.65% ± 0.07% at 5 nm (second order) and 7.9% ± 0.2% at 13.5 nm (first order). The variation in the diffraction efficiency across the ruled area is 2.2%, 13.6%, and 10.0% in zeroth, first, and second order diffractions, respectively. The discrepancies in diffraction efficiencies between the experiments and the calculations were 5.2%, 29%, and 35% for the zeroth, first, and second diffraction orders, respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Pt Nanoparticle Disintegration at Oxide Interfaces Enhances CO Oxidation Catalysis

Understanding how supported metal nanoparticles dynamically evolve under reaction conditions is critical for controlling their catalytic function. Here, the mechanism behind the dynamic disintegration of Pt nanoparticles (NPs) supported on CeOx-TiO2 (CT) during CO oxidation is elucidated, leading to the formation of single atoms (SAs) and/or sub-nanometer clusters. Density functional theory (DFT) calculations reveal that strong Pt-CO interactions weaken Pt─Pt cohesion, while electronic coupling between Pt and Ce ions stabilizes Pt-CO* intermediates at the oxide interface. Surface oxygen vacancies kinetically trap Pt-CO*, but the vacancies are replenished under oxygen-rich conditions, enabling Pt-CO* surface diffusion and subsequent structural reorganization. In situ spectroscopic analyses confirm the oxygen-driven transformation of Pt NPs, correlating with a threefold increase in mass-specific activity at 150 °C. These findings demonstrate that interfacial oxygen dynamics and metal-support interactions can be leveraged to induce nanoparticle disintegration and optimize catalytic performance, highlighting the catalytic potential of interface-engineered Pt nanostructures.

CO oxidation↗
DOE OSTI2021

Element redistributions during early stages of oxidation in a Ni38Cr22Fe20Mn10Co10 multi-principal element alloy

Element redistributions after initial gaseous oxidation of a Ni38Cr22Fe20Mn10Co10 (at%) multi-principle element alloy at 120°C and 300°C is captured via psuedo in situ atom probe tomography. All cations contribute to the oxide in both conditions, consisting of a Cr-rich inner oxide and Fe, Mn, Co and Ni-rich outer oxide. At the lower temperature, Ni tends to be trapped at the outer/inner oxide interface, while Ni enriches at the oxide/metal interface at higher temperature in tandem with Cr metal depletion. These observations confirm oxidation of complex alloys involves the formation of metastable, multi-layered oxide films, with a distinct tendency for solute trapping.

multi-principal element alloy, oxidation mechanism↗
DOE OSTI2021

Using cyclotron radiation emission for ultra-high resolution x-ray spectroscopy

Abstract Cyclotron radiation emission spectroscopy (CRES) is an approach to measuring the energy of an electron trapped in an externally applied magnetic field. The bare electron can come from different interactions, including photoelectric absorption, Compton scatters, beta decay, and pair production. CRES relies on measuring the frequency of the electron’s cyclotron motion, and because the measurement times extend over 10 6 –10 7 cycles, the energy resolution is on the order of a single electronvolt. To date, CRES has only been performed on internal beta-emitting radioisotopes, but the technology can be applied to x-ray spectrometery through appropriate selection of a target gas and sufficient intensity of the distinct x-ray source. The applications of this technology range from high-precision measurements of atomic energy levels to calibrations of basic science experiments, to trace element identification. In this work we explore the use of CRES for x-ray spectroscopy within the rubric of measuring the energy levels of argon. Though the energy levels of argon are well established, we adopt this motivation as an example question around which a detector may be designed. The issues we explore include target material, density, electron trapping depth, noise levels, and overall efficiency. We also discuss spectral deconvolution and how the multiple peaks obtained from a single target/source pair can be used to enhance the robustness of the measurement.

07 ISOTOPE AND RADIATION SOURCES↗