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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Anomalous frequency and temperature dependent scattering in the dilute metallic phase in lightly doped-SrTiO 3

The mechanism of superconductivity in materials with aborted ferroelectricity and its emergence out of a dilute metallic phase in systems like doped-SrTiO 3 is an outstanding issue in condensed matter physics. This dilute metal has anomalous properties that are both similar and different to those found in the normal state of other unconventional superconductors. For instance, T 2 resistivity can be found at densities that are too small to allow current decay through electronelectron scattering. We have investigated the optical properties of the dilute metallic phase in doped-SrTiO 3 using THz time-domain spectroscopy. At low frequencies the THz response exhibits a Drude-like form as expected for typical metal-like conductivity. We observed the frequency and temperature dependencies to the low energy scattering rate Γ(ω, T) ∝ (¯hω) 2 + (pπk B T) 2 expected in a conventional Fermi liquid. However we find the lowest known p values of 0.39-0.72. As p is 2 in a canonical Fermi liquid and existing models based on energy dependent elastic scattering bound p from below to 1, our observation lies outside current explanation. Our data also gives insight into the high temperature regime and shows that the temperature dependence of the resistivity derives in part from strong T dependent mass renormalizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic surface reconstruction of TiO 2 nanocrystals revealed by resonant inelastic x-ray scattering

The identification of lattice multiphases in TiO 2 nanocrystals is studied by high resolution transmission electron microscope and electron diffraction patterns. Based on the spectroscopic analysis using soft x-ray absorption and resonant inelastic soft x-ray scattering, it is believed that the oxygen vacancies at the interface exhibit structural distortion of the TiO$^{8-}_6$ cluster around the defect site as for the multiphase lattice. We elucidate that the extra 3d electrons nearby induce the inelastic scattering features with the excitation energy dependence owing to different energy relaxation processes, a characteristic of the electron-phonon coupling or the nature of the electron-hole pair at the intermediate state. The manifold dd excitations driven by the strong interaction between Ti-3d and O-2p electrons are noticeably rich, coexisting on both Ti and O sites. Finally, this sophisticated experiment can advance the perspective of nanocomposite TiO 2 for various interactions of surface Ti 3+ in applications of future devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A guided ion beam investigation of UO 2 + thermodynamics and f orbital participation: Reactions of U + + CO 2 , UO + + O 2 , and UO + + CO

A guided ion beam tandem mass spectrometer was employed to study the reactions of U + + CO 2 , UO + + O 2 , and the reverse of the former, UO + + CO. Reaction cross sections as a function of kinetic energy over about a three order of magnitude range were studied for all systems. The reaction of U + + CO 2 proceeds to form UO + + CO with an efficiency of 118% ± 24% as well as generating UO 2 + + C and UCO + + O. The reaction of UO + + O 2 forms UO 2 + in an exothermic, barrierless process and also results in the collision-induced dissociation of UO + to yield U + . In the UO + + CO reaction, the formation of UO 2 + in an endothermic process is the dominant reaction, but minor products of UCO + + O and U + + (O + CO) are also observed. Analysis of the kinetic energy dependences observed provides the bond energies, D 0 (U + –O) = 7.98 ± 0.22 and 8.05 ± 0.14 eV, D 0 (U + –CO) = 0.73 ± 0.13 eV, and D 0 (OU + –O) = 7.56 ± 0.12 eV. The values obtained for D 0 (U + –O) and D 0 (OU + –O) agree well with the previously reported literature values. To our knowledge, this is the first experimental measurement of D 0 (U + –CO). Furthermore, an analysis of the oxide bond energies shows that participation of 5f orbitals leads to a substantial increase in the thermodynamic stability of UO 2 + relative to ThO 2 + and especially transition metal dioxide cations.

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

Self-similar Cosmic-Ray Transport in High-resolution Magnetohydrodynamic Turbulence

We study the propagation of cosmic rays (CRs) through a simulation of magnetohydrodynamic (MHD) turbulence at an unprecedented resolution of 10,240 3 . We drive turbulence that is subsonic and super-Alfvénic, characterized by δB rms /B 0 = 2. The high resolution enables an extended inertial range such that the Alfvén scale l A , where δB(l A ) ≈ B 0 , is well resolved. This allows us to properly capture how the cascade transitions from large amplitudes on large scales to small amplitudes on small scales. We find that sharp bends in the magnetic field are key mediators of particle transport even on small scales via resonant curvature scattering. We further find that particle scattering in the turbulence shows strong hints of self-similarity: (1) the diffusion has a weak energy dependence over almost two decades in particle energy, and (2) the particles’ random walk exhibits a broad power-law distribution of collision times such that the diffusion is dominated by the rarest, long-distance excursions. Our results suggest that large-amplitude MHD turbulence can provide efficient scattering over a wide range of CR energies and may help explain many CR observations above a ∼TeV: the flattening of the B/C spectrum, the hardening of CR primary spectra, and the weak dependence of arrival anisotropy on CR energy.

Kempski, Philipp [Princeton Univ., NJ (United Stat↗
DOE OSTI2022

Comparison and calibration of dose delivered by 137 Cs and x-ray irradiators in mice

Objective. The Office of Radiological Security, U.S. Department of Energy's National Nuclear Security Administration, is implementing a radiological risk reduction program which seeks to minimize or eliminate the use of high activity radiological sources, including 137 Cs, by replacing them with non-radioisotopic technologies, such as x-ray irradiators. The main goal of this paper is to evaluate the equivalence of the dose delivered by gamma- and x-ray irradiators in mice using experimental measurements and Monte Carlo simulations. We also propose a novel biophantom as an in situ dose calibration method. Approach. We irradiated mouse carcasses and 3D-printed mouse biophantoms in a 137 Cs irradiator (Mark I-68) and an x-ray irradiator (X-Rad320) at three voltages (160 kVp, 225 kVp and 320 kVp) and measured the delivered radiation dose. A Geant4-based Monte Carlo model was developed and validated to provide a comprehensive picture of gamma- and x-ray irradiation in mice. Main Results. Our Monte Carlo model predicts a uniform dose delivered in soft-tissue for all the explored irradiation programs and in agreement with the absolute dose measurements. Our Monte Carlo model shows an energy-dependent difference between dose in bone and in soft tissue that decreases as photon energy increases. Dose rate depends on irradiator and photon energy. We observed a deviation of the measured dose from the target value of up to –9% for the Mark I-68, and up to 35% for the X-Rad320. The dose measured in the 3D-printed phantoms are equivalent to that in the carcasses within 6% uncertainty. Significance. Our results suggest that 320 kVp irradiation is a good candidate to substitute 137 Cs irradiation barring a few caveats. There is a significant difference between measured and targeted doses for x-ray irradiation that suggests a strong need for in situ calibration, which can be achieved with 3D-printed mouse biophantoms. A dose correction is necessary for bone doses, which can be provided by a Monte Carlo calculation. Lastly, the biological implications of the differences in dose rates and dose per photon for the different irradiation methods should be carefully assessed for each small-animal irradiation experiment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Proton-proton interactions and onset of deconfinement

The experiment of the NA61/SHINE Collaboration at the CERN SPS is performing a unique study of the phase diagram of strongly interacting matter by varying collision energy and nuclear mass number of colliding nuclei. In central Pb + Pb collisions, the experiment of the NA49 Collaboration found structures in the energy dependence of several observables in the energy range of the CERN SPS that had been predicted for the transition to a deconfined phase. New measurements of the NA61/SHINE Collaboration find intriguing similarities in $p + p$ interactions for which no deconfinement transition is expected at the energies of the SPS. Possible implications will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Criticality of Two-Dimensional Disordered Dirac Fermions in the Unitary Class and Universality of the Integer Quantum Hall Transition

Two-dimensional (2D) Dirac fermions are a central paradigm of modern condensed matter physics, describing low-energy excitations in graphene, in certain classes of superconductors, and on surfaces of 3D topological insulators. At zero energy E=0, Dirac fermions with mass m are band insulators, with the Chern number jumping by unity at m=0. This observation lead Ludwig et al. [Phys. Rev. B 50, 7526 (1994)PRBMDO0163-182910.1103/PhysRevB.50.7526] to conjecture that the transition in 2D disordered Dirac fermions (DDF) and the integer quantum Hall transition (IQHT) are controlled by the same fixed point and possess the same universal critical properties. Given the far-reaching implications for the emerging field of the quantum anomalous Hall effect, modern condensed matter physics, and our general understanding of disordered critical points, it is surprising that this conjecture has never been tested numerically. In this work, we report the results of extensive numerics on the phase diagram and criticality of 2D DDF in the unitary class. We find a critical line at m=0, with an energy-dependent localization length exponent. At large energies, our results for the DDF are consistent with state-of-the-art numerical results ν IQH =2.56-2.62 from models of the IQHT. At E=0, however, we obtain ν 0 =2.30-2.36 incompatible with ν IQH . This result challenges conjectured relations between different models of the IQHT, and several interpretations are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Proposed Updates to Pu Evaluation for ENDF/B-VIII.0β 2 [Slides]

This presentation shows current status of in ENDF/B-VIII.0 and ENDF/B-VIII.0β 1 Pu evaluations. With a focus on the Pu thermal solutions (PST) and sanity check on fast metal assemblies (PMF). Pu ENDFβ 1 file in the low-energy region included updates in RRR (up to 2.5 keV), TNC and PFNS. Discussed are improvements over ENDF/B-VIII.0 in the C/E benchmarks (PST 81 cases) with preliminary ν p and cross section covariance generation for the resolved resonance energy range up to 2.25 keV. Highlighted are proposed updates for ENDFβ 2 with an extension of the RRR evaluation up to 5 keV, inclusion of Mosby’s data including proper resolution function (thanks to Marian J.), and a particular focus on η energy dependence from thermal up to 10 eV with the impact of the capture-to-fission ratio at 0.29 eV. This presentation concludes with an updated ν p and cross section covariance generation for the resolved resonance energy range up to 5 keV. And additional validation to test performance at about 2 eV and in the keV region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Importance of cross reaction covariance data for user applications

The characterization of the uncertainty in radiation damage metrics presents many challenges. This paper examines the current approaches to characterizing radiation damage metrics such as hydrogen and helium gas production, material heating, trapped charge in microelectronics, and lattice displacement damage. Critical uncertainty aspects go beyond just the material cross sections and involve the consideration of energy-dependent cross reaction correlations, the recoil ion energy spectrum, and models used for the partitioning of the recoil ion energy into various forms of energy deposition. This paper starts with a review of terminology and then examines the current approaches in the characterization of uncertainty in radiation damage metrics for several applications. The major deficiencies in the uncertainty of the damage metric characterization are also identified.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS 2 -based thermoelectric materials

The earth-abundant natural mineral chalcopyrite CuFeS 2 is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS 2 has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS 2 and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of the Brillouin zone near the conduction band edge of CuFeS 2 that dominate the charge transport. These electronic pockets result from nonparabolic quasilinearly dispersing bands that give rise to a linear wave vector dependent energy (E ~ k) and a carrier density dependent effective mass (m* ~ m 0 n 1/3 ). Such a strong carrier concentration dependent carrier effective mass results in the high Seebeck coefficient of CuFeS 2 compound under a large carrier density. Here, the work demonstrates that quasilinearly dispersing bands can give strongly enhanced Seebeck coefficient, and could be useful in optimizing the properties of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ECAL Calibration and Energy Resolution for a 10TeV Detector Geometry

In the pursuit of a muon collider operating at ~10 TeV center-of-mass-energy, designing a highly accurate and sensitive detector is crucial. Calorimetry plays a key part in any detector setup, as we rely on our calorimeters for energy reconstruction and particle identification. Therefore, an effective calorimeter must be extremely well-calibrated and achieve excellent resolution. This poster will report on efforts to achieve a comprehensive energy calibration of the electromagnetic calorimeter (ECAL) for our 10 TeV detector design. This calibration is necessary in order to achieve desired energy resolution for reconstructed photons across a wide range of energies (0-1TeV). We report on the challenges introduced by the new location of the solenoid in our latest 10 TeV detector design, the necessity of a calibration strategy that is both energy-dependent and angularly dependent, and the resulting effects on photon energy resolution.

Powers, Rose↗
DOE OSTI2023

Study of the GeV to TeV morphology of the γ Cygni SNR (G 78.2+2.1) with MAGIC and Fermi-LAT

Context: Diffusive shock acceleration (DSA) is the most promising mechanism that accelerates Galactic cosmic rays (CRs) in the shocks of supernova remnants (SNRs). It is based on particles scattering caused by turbulence ahead and behind the shock. The turbulence upstream is supposedly generated by the CRs, but this process is not well understood. The dominant mechanism may depend on the evolutionary state of the shock and can be studied via the CRs escaping upstream into the interstellar medium (ISM). Aims: Previous observations of the γ Cygni SNR showed a difference in morphology between GeV and TeV energies. Since this SNR has the right age and is at the evolutionary stage for a significant fraction of CRs to escape, our aim is to understand γ-ray emission in the vicinity of the γ Cygni SNR. Methods: We observed the region of the γ Cygni SNR with the MAGIC Imaging Atmospheric Cherenkov telescopes between 2015 May and 2017 September recording 87 h of good-quality data. Additionally, we analysed Fermi-LAT data to study the energy dependence of the morphology as well as the energy spectrum in the GeV to TeV range. The energy spectra and morphology were compared against theoretical predictions, which include a detailed derivation of the CR escape process and their γ-ray generation. Results: The MAGIC and Fermi-LAT data allowed us to identify three emission regions that can be associated with the SNR and that dominate at different energies. Our hadronic emission model accounts well for the morphology and energy spectrum of all source components. It constrains the time-dependence of the maximum energy of the CRs at the shock, the time-dependence of the level of turbulence, and the diffusion coefficient immediately outside the SNR shock. Further, while in agreement with the standard picture of DSA, the time-dependence of the maximum energy was found to be steeper than predicted, and the level of turbulence was found to change over the lifetime of the SNR.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.'s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U parameter for the 5f electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl3) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations: A comparative study with three dispersion models

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl 3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.’s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U param eter for the 5$f$ electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl 3 ) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Impact of Flux Wire Selection on Neutron Spectrum Adjustment

In reactor dosimetry, spectrum unfolding methods are used to assess the energy-dependent neutron flux following the irradiation of flux wires or foils. For some spectrum unfolding methods, an a priori, or initial guess, spectrum is necessary. However, if the a priori spectrum is not representative of the irradiation spectrum experienced by the flux wires, the spectrum unfolding method may fail or create a nonphysical adjusted spectrum. The unfolded spectrum is dependent on flux wire reaction rates, and therefore cross section. As a result, each selection or combination of flux wires will have a different sensitivity to the group-wise fluence difference between the a priori spectrum and the irradiation spectrum. Therefore, a selection of flux wires that are insensitive to errors in the a priori spectrum would be considered robust choices for reactor dosimetry. In this work, flux wire reaction rates are calculated using a simulated neutron spectrum from the High Flux Isotope Reactor (HFIR) and spectrum unfolding methods are used in each flux wire combinations. The flux wire combinations are compared against a traditional flux wire set of Ti, Fe, and Co, with a summary table of the deemed “good” wire combinations that are insensitive to number of a priori neutron energy groups, group-wise difference between the a priori and irradiation, and magnitude of difference.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

The effects of introducing elasticity using different interpolation schemes to the grand potential phase field model

Introducing elastic energy in the phase field method has been shown to influence interfacial energy, depending on the elastic interpolation scheme. This study investigates the impact of the elastic energy when using a grand potential-based phase field method, comparing the result of Khachaturyan’s strain interpolation scheme (KHS) and Voight-Taylor’s elastic energy interpolation scheme (VTS). The KHS model leads to a decrease in the interfacial energy, while the VTS model leads to an increase. The change in interfacial energy is greater with the VTS model than the KHS model, which suggests that the KHS model is more appropriate to limit the artificial impact of the elastic energy on the interfacial energy. When the contribution at the interface is not negligible, it is shown that both the microstructure evolution kinetics and the equilibrium microstructure can be influenced by the choice of the elastic scheme being used. In addition, this paper shows that the grand potential model might not be appropriate when the system requires the introduction of a composition-dependent term in the elastic energy contribution. This limitation is due to the need for an explicit and invertible relation between the total potential and the composition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Activation of CO 2 by Actinide Cations (Th + , U + , Pu + , and Am + ) as Studied by Guided Ion Beam and Triple Quadrupole Mass Spectrometry

Reactions of CO 2 with Th+ have been studied using guided ion beam tandem mass spectrometry (GIBMS) and with An + (An + = Th + , U + , Pu + , and Am + ) using triple quadrupole inductively coupled plasma mass spectrometry (QQQ-ICP-MS). Additionally, the reactions ThO + + CO and ThO + + CO 2 were examined using GIBMS. Modeling the kinetic energy dependent GIBMS data allowed determination of bond dissociation energies (BDEs) for D o (Th + -O) and D o (OTh + -O) that are in reasonable agreement with previous GIBMS measurements. The QQQ-ICP-MS reactions were studied at higher pressures where multiple collisions between An + and the neutral CO 2 occur. As a consequence, both AnO + and AnO 2 + products were observed for all An + except Am + , where only AmO + was observed. Here, the relative abundances of the observed monoxides compared to the dioxides are consistent with previous reports of the AnO n + (n = 1, 2) BDEs. Comparison of the periodic trends of the group 4 transition metal, lanthanide (Ln), and actinide atomic cations in reactions with CO 2 (a formally spin-forbidden reaction for most M + ground states), and O 2 (a spin unrestricted reaction) indicate that spin conservation plays a minor role, if any, for the heavier An + metals. Further correlation of Ln + and An + + CO 2 reaction efficiencies with the promotion energy (E p ) to the first electronic state with two valence d-electrons (E p (5d 2 ) for Ln + and E p (6d 2 ) for An + ) indicates that the primary limitation in the activation of CO 2 is the energetic cost to promote from the electronic ground state of the atomic metal ion to a reactive state.

bond activation↗