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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Locally self-consistent embedding approach for disordered electronic systems

We introduce an embedding scheme for the locally self-consistent method to study disordered electron systems. We test this approach in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embedded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The current work opens the path towards the development of a typical medium embedding scheme for the O(N) multiple scattering methods.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Statistical physics of multicomponent alloys using KKR-CPA

We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation (CPA). This theory is a multicomponent generalization of the S( 2 ) theory of binary alloys developed by G. M. Stocks, J. B. Staunton, D. D. Johnson and others. It is highly relevant to the chemical phase stability of high-entropy alloys as it predicts the kind and size of finite-temperature chemical fluctuations. In doing so it includes effects of rearranging charge and other electronics due to changing site occupancies. When chemical fluctuations grow without bound an absolute instability occurs and a second-order order-disorder phase transition may be inferred. The S( 2 ) theory is predicated on the fluctuation-dissipation theorem; thus we derive the linear response of the CPA medium to perturbations in site-dependent chemical potentials in great detail. The theory lends itself to a natural interpretation in terms of competing effects: entropy driving disorder and favorable pair interactions driving atomic ordering. Moreover, to further clarify interpretation we present results for representative ternary alloys CuAgAu, NiPdPt, RhPdAg, and CoNiCu within a frozen charge (or band-only) approximation. These results include the so-called Onsager mean field correction that extends the temperature range for which the theory is valid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cross section of neutrons from the H 2 ( n , 2 n ) reaction at E n = 15 MeV

In this work, the double-differential cross section of the deuteron breakup reaction 2 H(n, 2n) has been studied experimentally with a neutron beam energy of 15 MeV. Special attention has been devoted to estimation of background condition and multiple scattering effect in the scattering sample. Experimental data have been compared with models based on phase-space approximation used in the ENDF/B-VIII.0 data library and in the MCNP neutron transport code, as well as with rigorous model based on Faddeev equations used for cross section evaluations in JENDL data library. It was found that experimental data are better reproduced by Faddeev model, however, the model overestimates data in the low-energy region of the neutron spectrum (<4 MeV)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Final-state interactions and spin structure in E 1 breakup of Li 11 in halo effective field theory

In this work, we calculate the E1 breakup of the 2n halo nucleus 11 Li in halo effective field theory (Halo EFT) at leading order. In Halo EFT, 11 Li is treated as a three-body system of a 9 Li core and two neutrons. We present a detailed investigation of final-state interactions (FSIs) in the neutron-neutron (nn) and neutron-core (nc) channels. We employ Møller operators to formulate an expansion scheme that satisfies the non-energy-weighted cluster sum rule and successively includes higher-order terms in the multiple-scattering series for the FSI. Computing the E1 strength up to third order in this scheme, we observe apparent convergence and good agreement with experiment. The neutron-neutron FSI is by far the most important contribution and largely determines the maximum value of the E1 distribution. However, inclusion of nc FSI does shift the peak position to slightly lower energies. Moreover, we investigate the sensitivity of the E1 response to the spin structure of the neutron- 9 Li interaction. We contrast results for an interaction that is the same in the spin-1 and spin-2 channels with one that is only operative in the spin-2 channel, and find that good agreement with experimental data is only obtained if the interaction is present in both spin channels. The latter case is shown to be equivalent to a calculation in which the spin of 9 Li is neglected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Nuclear structure and elastic scattering observables obtained consistently with different N N interactions

Nucleon-nucleon ($NN$) interactions based on chiral effective theories are commonly used in ab initio calculations of light nuclei. Here we present a study based on three different $NN$ interactions (up to next-to-next-to-leading order) for which structure and elastic proton scattering observables are consistently calculated for $^4$He, $^{12}$C, and $^{16}$O. The interactions are compared at the two-body level in terms of Wolfenstein amplitudes, and their predictions for ground state energies, point-proton radii, and charge form factors, as well as proton elastic scattering observables in the leading-order spectator expansion in the energy range between 65 and 160 MeV projectile energy are presented. Finally, to gain further insight into differences visible in elastic scattering observables, we investigate the behavior of the calculated effective nucleon-nucleus interactions for the $^{12}$C nucleus based on the different $NN$ interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Medium-induced flavor conversion and kaon spectra in electron-ion collisions

Multiple scattering and induced parton splitting lead to a medium modification of the QCD evolution for jet fragmentation functions and final hadron spectra. Medium-induced parton splittings not only lead to energy loss of leading partons and suppression of leading hadron spectra, but also modify the flavor composition of a jet due to induced flavor conversion via gluon emission and quark pair production and annihilation. By doing a numerical study of the medium-modified QCD evolution, leading K - strange meson spectra are found to be particularly sensitive to the medium-induced flavor conversion in semi-inclusive deeply inelastic scatterings (SIDIS) off a large nucleus. The induced flavor conversion can lead to an increased number of gluons and sea quarks in a jet shower and, as a consequence, enhance the leading K - spectrum to counter the effect of parton energy loss in SIDIS with large momentum fractions x B , where the struck quarks are mostly valence quarks of the nucleus.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Maximum Likelihood Analysis of Low Energy CDMS II Germanium Data

We report on the results of a search for a Weakly Interacting Massive Particle (WIMP) signal in low-energy data of the Cryogenic Dark Matter Search experiment using a maximum likelihood analysis. A background model is constructed using GEANT4 to simulate the surface-event background from Pb210decay-chain events, while using independent calibration data to model the gamma background. Fitting this background model to the data results in no statistically significant WIMP component. In addition, we also perform fits using an analytic ad hoc background model proposed by Collar and Fields, who claimed to find a large excess of signal-like events in our data. Finally, we confirm the strong preference for a signal hypothesis in their analysis under these assumptions, but excesses are observed in both single- and multiple-scatter events, which implies the signal is not caused by WIMPs, but rather reflects the inadequacy of their background model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Effect of ionic disorder on the principal shock Hugoniot

Here, the effect of ionic disorder on the principal Hugoniot is investigated using multiple scattering theory to very high pressure (Gbar). Calculations using molecular dynamics to simulate ionic disorder are compared to those with a fixed crystal lattice, for both carbon and aluminum. For the range of conditions considered here we find that ionic disorder has a relatively minor influence. It is most important at the onset of shell ionization and we find that, at higher pressures, the subtle effect of the ionic environment is overwhelmed by the larger number of ionized electrons with higher thermal energies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Correspondence between Color Glass Condensate and High-Twist Formalism

The color glass condensate (CGC) effective theory and the collinear factorization at high twist (HT) are two well-known frameworks describing perturbative QCD multiple scatterings in nuclear media. It has long been recognized that these two formalisms have their own domain of validity in different kinematic regions. Taking direct photon production in proton-nucleus collisions as an example, we clarify for the first time the relation between CGC and HT at the level of a physical observable. We show that the CGC formalism beyond shock-wave approximation, and with the Landau-Pomeranchuk-Migdal interference effect is consistent with the HT formalism in the transition region where they overlap. Such a unified picture paves the way for mapping out the phase diagram of parton density in nuclear medium from dilute to dense region.

Parton distribution functions↗
DOE OSTI2019

Structure and properties of edge dislocations in BiFe O 3

Edge dislocations are frequently found in epitaxial BiFeO 3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to date been largely overlooked. Here, we use a combination of scanning transmission electron microscopy techniques, atomistic simulations obtained from classical molecular dynamics calculations, and real-space multiple-scattering theory to explore the chemical properties and the bonding characteristics of the atoms located at and near the dislocation cores. We find that in addition to Bi, small amounts of Fe atoms are present in the BiFeO 3 dislocation cores which result in uncompensated Fe spins along the dislocations and give rise to a magnetic signal. Furthermore, our results suggest that edge dislocations in BiFeO 3 films could be efficiently used for realizing BiFeO 3 -based magnetic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity

Solid-state technology based on thermoelectric (TE) materials enables the conversion of heat into electricity offering an environmentally friendly solution to energy conservation. Here, we use density functional theory calculations to show that BaAgYTe 3 , a layered semiconductor, exhibits low lattice thermal conductivity (κ l ) and a high thermoelectric figure of merit. Our calculations reveal that the presence of bonding inhomogeneity, resulting from the coexisting rigid and fluctuating sublattices, favorably helps in both the electronic and phonon transports. We show that low κ l in this compound mainly originates from (a) the small group velocities of the acoustic modes, (b) quasilocalized low-frequency optical phonons that give rise to multiple scattering channels, and (c) strong lattice anharmonicity. While the calculations of the atomic displacement parameters and bonding analysis reveal relatively weaker bonding of Ag atoms and establish the heterogeneity in the chemical bonding, the strong anharmonicity is manifested in the large mode Gruneisen parameters. Thus, our work provides a theoretical prediction that warrants experimental verification and should encourage further exploration of potential TE materials in the same crystal family.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Neutron skins probed in proton knockout from neutron-rich nuclei

Proton-induced quasifree knockout reactions provide a powerful probe of nuclear single-particle structure and reaction dynamics in both stable and neutron-rich nuclei. Here, in this work, we develop a unified theoretical framework for the calculation of inclusive (𝑝, 2⁢𝑝) and sequential (𝑝, 3⁢𝑝) reaction cross sections and fragment momentum distributions at intermediate and relativistic energies. The approach is based on a probabilistic extension of Glauber multiple-scattering theory combined with microscopic nuclear densities obtained from Hartree-Fock-Bogoliubov calculations using Skyrme energy-density functionals. We focus in particular on the sensitivity of total cross sections and longitudinal momentum dispersions to neutron-skin thickness along isotopic chains. Our results indicate that both (𝑝, 2⁢𝑝) and (𝑝, 3⁢𝑝) reactions exhibit a systematic decrease of cross section and momentum width with increasing neutron excess, reflecting enhanced attenuation and surface bias induced by neutron skins. The effect is significantly stronger for two-proton removal, suggesting that (𝑝, 3⁢𝑝) reactions may offer enhanced sensitivity to isovector nuclear structure. These findings establish proton-induced knockout reactions as complementary hadronic probes of neutron skins and the density dependence of the nuclear symmetry energy.

direct reactions↗
DOE OSTI2021

Chemical state mapping of simulant Chernobyl lava-like fuel containing material using micro-focused synchrotron X-ray spectroscopy

Uranium speciation and redox behaviour is of critical importance in the nuclear fuel cycle. X-ray absorption near-edge spectroscopy (XANES) is commonly used to probe the oxidation state and speciation of uranium, and other elements, at the macroscopic and microscopic scale, within nuclear materials. Two-dimensional (2D) speciation maps, derived from microfocus X-ray fluorescence and XANES data, provide essential information on the spatial variation and gradients of the oxidation state of redox active elements such as uranium. In the present work, we elaborate and evaluate approaches to the construction of 2D speciation maps, in an effort to maximize sensitivity to the U oxidation state at the U L 3 -edge, applied to a suite of synthetic Chernobyl lava specimens. Our analysis shows that calibration of speciation maps can be improved by determination of the normalized X-ray absorption at excitation energies selected to maximize oxidation state contrast. The maps are calibrated to the normalized absorption of U L 3 XANES spectra of relevant reference compounds, modelled using a combination of arctangent and pseudo-Voigt functions (to represent the photoelectric absorption and multiple-scattering contributions). We validate this approach by microfocus X-ray diffraction and XANES analysis of points of interest, which afford average U oxidation states in excellent agreement with those estimated from the chemical state maps. This simple and easy-to-implement approach is general and transferrable, and will assist in the future analysis of real lava-like fuel-containing materials to understand their environmental degradation, which is a source of radioactive dust production within the Chernobyl shelter.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Adaptive OFDM Radar Waveform Design for Improved Micro-Doppler Estimation

Here we analyze the performance of a wideband orthogonal frequency division multiplexing (OFDM) signal in estimating the micro-Doppler frequency of a rotating target having multiple scattering centers. The use of a frequency-diverse OFDM signal enables us to independently analyze the micro-Doppler characteristics with respect to a set of orthogonal subcarrier frequencies. We characterize the accuracy of micro-Doppler frequency estimation by computing the Cramer-Rao bound (CRB) on the angular-velocity estimate of the target. Additionally, to improve the accuracy of the estimation procedure, we formulate and solve an optimization problem by minimizing the CRB on the angular-velocity estimate with respect to the OFDM spectral coefficients. We present several numerical examples to demonstrate the CRB variations with respect to the signal-to-noise ratios, number of temporal samples, and number of OFDM subcarriers. We also analysed numerically the improvement in estimation accuracy due to the adaptive waveform design. A grid-based maximum likelihood estimation technique is applied to evaluate the corresponding mean-squared error performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

On the Validity of Certain Approximations Used in the Modeling of Nuclear EMP

The legacy codes developed for the modeling of EMP, multiple scattering of Compton electrons has typically been modeled by the obliquity factor. A recent publication has examined this approximation in the context of the generated Compton current [W. A. Farmer and A. Friedman, IEEE Trans. Nucl. Sc. 62, 1695 (2015)]. Here, this previous analysis is extended to include the generation of the electromagnetic fields. Obliquity factor predictions are compared with Monte-Carlo models. In using a Monte-Carlo description of scattering, two distributions of scattering angles are considered: Gaussian and a Gaussian with a single-scattering tail. Additionally, legacy codes also neglect the radial derivative of the backward-traveling wave for computational efficiency. The neglect of this derivative improperly treats the backward-traveling wave. Moreover, these approximations are examined in the context of a high-altitude burst, and it is shown that in comparison to more complete models, the discrepancy between field amplitudes is roughly two to three percent and between rise-times, 10%. Finally, it is concluded that the biggest factor in determining the rise time of the signal is not the dynamics of the Compton current, but is instead the conductivity.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

FEFF analysis of americium oxides

The Am N 4,5 (4d 3/2 and 4d 5/2 ) and Am O 4,5 (5d 3/2 and 5d 5/2 ) x-ray absorption spectroscopy (XAS) of americium sesquioxide (Am 2 O 3 ) and americium dioxide (AmO 2 ) has been evaluated with FEFF, a Green's function–based, multiple scattering code. Taking guidance from the intermediate coupling model (ICM), applicable to local and nonmagnetized samples, it is possible to completely reconstruct the experimental results for the N 4,5 spectra, including the observed differences between the Am 2 O 3 and the AmO 2 cases. Although complicated by a more asymmetric line shape and difficult background variations, the FEFF analysis confirms the absence of core hole angular momentum coupling in Am O 4,5 spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SU-E-T-365: Estimation of Neutron Ambient Dose Equivalents for Radioprotection Exposed Workers in Radiotherapy Facilities Based On Characterization Patient Risk Estimation

Purpose: Previous measurements with Bonner spheres{sup 1} showed that normalized neutron spectra are equal for the majority of the existing linacs{sup 2}. This information, in addition to thermal neutron fluences obtained in the characterization procedure{sup 3}3, would allow to estimate neutron doses accidentally received by exposed workers, without the need of an extra experimental measurement. Methods: Monte Carlo (MC) simulations demonstrated that the thermal neutron fluence distribution inside the bunker is quite uniform, as a consequence of multiple scatter in the walls{sup 4}. Although inverse square law is approximately valid for the fast component, a more precise calculation could be obtained with a generic fast fluence distribution map around the linac, from MC simulations{sup 4}. Thus, measurements of thermal neutron fluences performed during the characterization procedure{sup 3}, together with a generic unitary spectra{sup 2}, would allow to estimate the total neutron fluences and H*(10) at any point{sup 5}. As an example, we compared estimations with Bonner sphere measurements{sup 1}, for two points in five facilities: 3 Siemens (15–23 MV), Elekta (15 MV) and Varian (15 MV). Results: Thermal neutron fluences obtained from characterization, are within (0.2–1.6×10{sup 6}) cm−{sup 2}•Gy{sup −1} for the five studied facilities. This implies ambient equivalent doses ranging from (0.27–2.01) mSv/Gy 50 cm far from the isocenter and (0.03–0.26) mSv/Gy at detector location with an average deviation of ±12.1% respect to Bonner measurements. Conclusion: The good results obtained demonstrate that neutron fluence and H*(10) can be estimated based on: (a) characterization procedure established for patient risk estimation in each facility, (b) generic unitary neutron spectrum and (c) generic MC map distribution of the fast component. [1] Radiat. Meas (2010) 45: 1391 – 1397; [2] Phys. Med. Biol (2012) 5 7:6167–6191; [3] Med. Phys (2015) 42:276 - 281. [4] IFMBE (2012) 39: 1245–1248. [5] ICRU Report 57 (1998)

60 APPLIED LIFE SCIENCES↗