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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Uranium Carbide and Uranium-Metal Thermal Scattering Law Evaluations and Cross Sections [Slides]

New Uranium Carbide and Uranium Metal evaluations have been developed using the FLASSH platform. Ab initio LD/MD models converged electronic, magnetic, and dynamical properties and demonstrate good agreement with experimental data. Thermal scattering cross sections generate inelastic and elastic thermal neutron scattering libraries in FLASSH . New TSL evaluations occurred in the production of ENDF File 7 data for Uranium Carbide and Uranium Metal submitted to NNDC for ENDF/B-VIII.1 release.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Spin dynamics and a nearly continuous magnetic phase transition in an entropy-stabilized oxide antiferromagnet

In this work, the magnetic order and the spin dynamics in the antiferromagnetic entropy-stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O (MgO-ESO) have been studied using muon spin relaxation (μSR) and inelastic neutron scattering. We find that antiferromagnetic order develops gradually in the sample volume as it is cooled below 140 K, becoming fully ordered around 100 K. The spin dynamics show a critical slowing down in the vicinity of the transition, and the magnetic order parameter grows continuously in the ordered state. These results indicate that the antiferromagnetic transition is continuous but proceeds with a Gaussian distribution of ordering temperatures. Additionally, the magnetic contribution to the specific heat determined from inelastic neutron scattering likewise shows a broad feature centered around 120 K. High-resolution inelastic neutron scattering further reveals an initially gapped spectrum at low temperature which sees an increase in a quasielastic contribution upon heating until the ordering temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anisotropic neutron response of trans-stilbene and impact on a handheld dual particle imager

Here this manuscript details measurements of the anisotropic light-output response of trans-stilbene, henceforth referred to as stilbene, along the three primary crystal planes and analyzes how this anisotropic response impacts neutron image reconstruction in a handheld dual particle imager (H2DPI). A prototype H2DPI composed of stilbene pillars (6 x 6 x 50 mm 3 ) coupled to silicon photomultipliers was built and is capable of imaging both fast neutrons and gamma rays from kilogram quantities of special nuclear material. Stilbene was chosen as the scintillating medium for the imager because of its pulse shape discrimination capability, time resolution and relatively high light output. A drawback to using stilbene, however, is the anisotropic response. A recoiling proton from a neutron elastic-scattering event in stilbene will yield different amounts of scintillation light depending on the direction of the recoiling proton with respect to the crystal lattice. This manuscript analyzes how this anisotropic response impacts neutron image reconstruction in 4π. The light output in the three primary crystal planes of stilbene were independently measured 6–7 times for proton recoil energies ranging from 0.5–5.0 MeV using a quasi-monoenergetic time-of-flight neutron source. The measured light-output data in the three crystal planes were fit with a semi-empirical function based on Birks’ formula. These fits were used to reconstruct the location of a 252 Cf source in front of the imager (0°, -0.8°), to the left of the imager (-90°, -0.8°) and directly above the imager (0°, 90°) to determine if it is necessary to apply the directionally-dependent response of stilbene to accurately reconstruct source locations. A bootstrapping technique was applied to the measured data sets to produce 1000 images composed of 2000 cone projections for each source location and each measured light-output curve. List-mode maximum likelihood expectation maximization was applied to each image; the highest pixel location and the full width at half maximum (FWHM) were then recorded. The average and standard deviations of these parameters were taken for each set of images. The maximum difference in the average azimuthal pixel location when varying between the appropriate and incorrect light-output curves for the source locations at (0°, -0.8°) and (-90°, -0.8°) were respectively found to be 1.85 ± 1.39° and 2.03 ± 1.78°. All other pixel locations and FWHMs were within a single standard deviation of uncertainty. Taken together, the anisotropic response of stilbene has negligible impact on the neutron image reconstruction capability of the H2DPI.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Two-dimensional quantum universality in the spin-1/2 triangular-lattice quantum antiferromagnet Na 2 BaCo(PO 4 ) 2

An interplay of geometrical frustration and strong quantum fluctuations in a spin-1/2 triangular-lattice antiferromagnet (TAF) can lead to exotic quantum states. Here, we report the neutron-scattering, magnetization, specific heat, and magnetocaloric studies of the recently discovered spin-1/2 TAF Na 2 BaCo(PO 4 ) 2 , which can be described by a spin-1/2 easy axis XXZ model. The zero-field neutron diffraction experiment reveals an incommensurate antiferromagnetic ground state with a significantly reduced ordered moment of about 0.54(2) μ B /Co. Different magnetic phase diagrams with magnetic fields in the a b plane and along the easy c -axis were extracted based on the magnetic susceptibility, specific heat, and elastic neutron-scattering results. In addition, two-dimensional (2D) spin dispersion in the triangular plane was observed in the high-field polarized state, and microscopic exchange parameters of the spin Hamiltonian have been determined through the linear spin wave theory. Consistently, quantum critical behaviors with the universality class of d = 2 and ν z = 1 were established in the vicinity of the saturation field, where a Bose–Einstein condensation (BEC) of diluted magnons occurs. The newly discovered quantum criticality and fractional magnetization phase in this ideal spin-1/2 TAF present exciting opportunities for exploring exotic quantum phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Suppressed incommensurate order in swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7

Swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7 (CYBCO) with geometrically frustrated kagome and triangular lattices exhibits a disordered ground state in spite of strong antiferromagnetic couplings between the Co spins. The character of the disordered state has been debated due to ambiguous Co states in the triangular layers. Here, we perform single-crystal diffuse neutron scattering experiments to fully characterize the short-range spin correlations in CYBCO. Through reverse Monte Carlo and self-consistent Gaussian approximation analyses, we confirm that the Co ions in both the kagome and triangular layers are magnetic, and the interlayer couplings, together with the lattice distortion, promote an incommensurate magnetic order that is suppressed possibly by exchange disorder. Our work clarifies the short-range spin correlations in CYBCO and establishes a general correspondence between unequal interactions and incommensurate spin correlations on the swedenborgite lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Updates and Validation for the n+ 63,65 Cu Cross Sections [Abstract]

The neutron induced total, elastic, and capture cross sections of 63,65 Cu isotopes were selected for evaluation in the resolved and unresolved resonance energy ranges by the National Criticality Safety Program to resolve discrepancies related to benchmark performance. This is especially evident for the series of ZEUS benchmarks in which copper is used as a reflector. Because copper is also used as structural material in both fission and fusion reactors, the need to address benchmark discrepancies linked to nuclear data deficiencies is a task of primary importance. The aim of this work is to describe the steps of evaluation work towards a consistent improvement of the benchmark performance. The R-matrix analysis with the SAMMY code focused on the 63 Cu(n,γ) reaction channel between 100-300 keV coupled to unresolved resonance region parameters up to 650 keV to fit average cross section data from a recent experiment. Due to the high sensitivity of many benchmarks to elastic scattering angular distribution data, especially for the 65 Cu isotope, the impact of these data was tested by generating Legendre coefficients from both resonance parameters and the Hauser-Feshbach model. Guided by the findings of Shaw et al., the performance of the current evaluation for 65 Cu was compared to that of ENDF/B-VII.1 and ENDF/B-VIII.0 by testing the reactivity coefficients corresponding to the validation suite of experimental criticality benchmarks for thermal, intermediate, and fast systems taken from the International Criticality Safety Benchmark Experiments Project Handbook. The benchmark performance is especially sensitive to 63 Cu(n,γ) and 65 Cu elastic scattering for neutron energies in the 100–500 keV region, whereas 100 keV is the upper limit of the resolved resonance region in the ENDF/B-VIII.0 evaluations for 63,65 Cu. The results highlight the need to handle the transition from the resolved resonance region to the high energy region carefully.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Two-population Rouse models for polymer segmental dynamics in nanocomposites

Segmental dynamics of polymer chains in a model nanocomposite of poly(ethylene oxide) and silica nanoparticles (NPs) was investigated using quasielastic neutron scattering. The dynamics can be accurately described with the Rouse model. The bulklike polymer far from the NP surface behaves as the neat polymer. However, the slower polymer in the interface close to the NP surface is described either with a second Rouse population with different relaxation time or using the suppressed Rouse model. These simple two-population models accurately reproduce the experimental data, with the suppressed Rouse model describing topological constraints, on average, every 12 beads with an interfacial thickness up to 13.5 beads, and the effect of the interface extending to a layer of thickness comparable to the end-to-end distance of the polymer. This modeling provides an explanation for the observed reinforcement in PNC even at low loadings, consistent with current understanding of the relevance of the interphase.

Composite materials↗
DOE OSTI2022

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

Predicting the glass transition temperature (T g ) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T g . MD simulations further unravel the fundamental roles of those chemical building blocks in dynamical heterogeneity and local mobility of CPs at a molecular level. The developed ML model is demonstrated for its capability of predicting T g of several new high-performance solar cell materials to a good approximation. The established predictive framework facilitates the design and prediction of T g of complex CPs, paving the way for addressing device stability issues that have hampered the field from developing stable organic electronics.

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

Liquid-like dynamics in a solid-state lithium electrolyte

Superionic materials represent a regime intermediate between the crystalline and liquid states of matter. Despite the considerable interest in potential applications for solid-state batteries or thermoelectric devices, it remains unclear whether the fast ionic diffusion observed in superionic materials reflects liquid-like dynamics or whether the hops of mobile ions are inherently coupled to more conventional lattice phonons. Here we reveal a crossover from crystalline vibrations to relaxational dynamics of ionic diffusion in the superionic compound Li 6 PS 5 Cl, a candidate solid-state electrolyte. By combining inelastic and quasi-elastic neutron-scattering measurements with first-principles-based machine-learned molecular dynamics simulations, we found that the vibrational density of states in the superionic state strongly deviates from the quadratic behaviour expected from the Debye law of lattice dynamics. The superionic dynamics emerges from overdamped phonon quasiparticles to give rise to a linear density of states characteristic of instantaneous normal modes in the liquid state. Further, we showed that the coupling of lattice phonons with a dynamic breathing of the Li+ diffusion bottleneck enables an order-of-magnitude increase in diffusivity. Thus, our results shed insights into superionics for future energy storage and conversion technologies.

25 ENERGY STORAGE↗
DOE OSTI2024

Magnetism in the axion insulator candidate Eu 5 In 2 Sb 6

Eu 5 In 2 Sb 6 is a member of a family of orthorhombic nonsymmorphic rare-earth intermetallics that combines large localized magnetic moments and itinerant exchange with a low carrier density and perpendicular glide planes. This may result in special topological crystalline (wallpaper fermion) or axion insulating phases. Recent studies of Eu 5 In 2 Sb 6 single crystals have revealed colossal negative magnetoresistance and multiple magnetic phase transitions. Here, we clarify this ordering process using neutron scattering, resonant elastic x-ray scattering, muon spin-rotation, and magnetometry. The nonsymmorphic and multisite character of Eu 5 In 2 Sb 6 results in coplanar noncollinear magnetic structures with an Ising-like net magnetization along the a axis. A reordering transition, attributable to competing ferro- and antiferromagnetic couplings, manifests as the onset of a second commensurate Fourier component. In the absence of spatially resolved probes, the experimental evidence for this low-temperature state can be interpreted either as an unusual double- q structure or in a phase separation scenario. The net magnetization produces variable anisotropic hysteretic effects which also couple to charge transport. The implied potential for functional domain physics and topological transport suggests that this structural family may be a promising platform to implement concepts of topological antiferromagnetic spintronics. Published by the American Physical Society 2024

Rahn, M. C. (ORCID:0000000174038288)↗
DOE OSTI2020

Magnetic ground state of La 2 LiMoO 6 : A comparison with other Mo 5+ ( S=1/2 ) double perovskites

La 2 LiMoO 6 is a double perovskite (DP) with P2 1 /n symmetry based on the Mo5+ ion, 4d1, t2g1, S=1/2. It is isostructural with Sr 2 YMoO 6 , the magnetic ground state of which is apparently a very unusual collective spin singlet or valence-bond glass state as is the case for cubic (Fm-3m) Ba 2 YMoO 6 . Initial studies of La 2 LiMoO 6 suggested a different ground state from the other DPs but no clear conclusions could be drawn. A more detailed study is presented here including magnetic susceptibility, heat capacity, and elastic neutron-scattering results. This DP is now well characterized as an antiferromagnet, T N =18K, via observation of magnetic Bragg peaks in neutron scattering and an anomaly in the magnetic heat capacity. The ordering wave vector is k=( 1/21/2 0), consistent with a type I face-centered-cubic magnetic structure, and the ordered moment on Mo 5+ is 0.32(11)μ B , much reduced from the spin-only value of 1μ B . The index, f=|v c |/T N ~3, indicates a low level of frustration. The heat-capacity data above T N can be interpreted in terms of a one-dimensional spin-correlation model, as can the low-temperature data which follow a T 1 power law. This is consistent with an earlier suggestion. The difference with isostructural Sr 2 YMoO 6 is attributed to differences in the local distortion of the Mo–O octahedron and the resulting orbital ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Neutron elastic and inelastic cross section measurements on silicon from 0.8--8 MeV

Neutron elastic and inelastic scattering differential cross sections were measured at angles between 30° and 155° with incident neutron energies between 0.8 and 8 MeV. The measured differential scattering cross sections are compared to existing measurements and the ENDF/B-VIII.0, the JEFF-3.3, and the JENDL-4.0 data evaluations, as well as theoretical calculations from the TALYS-1.95 nuclear reaction code. Our results are reasonably well described by values from the ENDF/B-VIII.0 and JEFF-3.3 compilations. However, below 4 MeV, our backward-angle elastic scattering results tend to be lower than database/calculated values, suggesting that less recoil damage would occur than expected. Above 6 MeV, larger backward-angle cross sections are observed suggesting the opposite. Deexcitation γ rays produced in the inelastic scattering process were also studied for neutron energies between 1.9 and 4.5 MeV. Inelastic neutron scattering cross sections deduced from 28 Si(n,n1γ) γ-ray projection cross sections confirm our 28 Si(n,n1) results. To the extent that data from GELINA and our experimental results can be compared, we have excellent agreement between the inelastic neutron scattering cross sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2017

Neutron Angular Scatter Effects in 3DHZETRN: Quasi-Elastic

The current 3DHZETRN code has a detailed three dimensional (3D) treatment of neutron transport based on a forward/isotropic assumption and has been compared to Monte Carlo (MC) simulation codes in various geometries. In most cases, it has been found that 3DHZETRN agrees with the MC codes to the extent they agree with each other. However, a recent study of neutron leakage from finite geometries revealed that further improvements to the 3DHZETRN formalism are needed. In the present report, angular scattering corrections to the neutron fluence are provided in an attempt to improve fluence estimates from a uniform sphere. It is found that further developments in the nuclear production models are required to fully evaluate the impact of transport model updates. A model for the quasi-elastic neutron production spectra is therefore developed and implemented into 3DHZETRN.

Wilson, John W.↗
DOE OSTI2026

Neutron Scattering in Sodium-Ion Battery Research: Progress and Prospects

Sodium-ion batteries have attracted renewed interest in recent years and are widely studied as a complementary power source to Li-ion batteries for large-scale stationary energy storage and small electric vehicles. Compared with Li-ion batteries, Na-ion batteries offer several advantages, including elemental abundance, lower cost, improved safety, and better low-temperature performance. An in-depth understanding of Na-ion batteries across multiple length and time scales has further accelerated the rapid development of this technology. Among the various advanced characterization techniques used to study Na-ion batteries, neutron scattering has gained significant traction in recent years. It has become a powerful and versatile tool for probing structure, morphology, and sodium-ion dynamics over a wide range of length and time scales. In this article, we will briefly review the development of neutron scattering technology and highlight recent advances in applying neutron-based techniques—including neutron diffraction, total scattering, small-angle scattering, quasi-elastic/inelastic scattering, and neutron imaging—to Na-ion battery materials. We also provide perspectives on future technique developments, particularly in the realm of in situ and operando neutron scattering characterization, and discuss how these approaches could further enhance our understanding of Na-ion battery systems.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
DOE OSTI2025

A Measurement of the Neutron Electromagnetic Form Factor Ratio from a Rosenbluth Technique with Simultaneous Detection of Neutrons and Protons

The internal structure of protons and neutrons provides insight into both the dynamical behavior of the constitute quarks and gluons, and emergent properties of the nucleons (such as mass, spin, and electromagnetic distributions). Elastic electron-nucleon scattering can probe the elastic electromagnetic form factors of the nucleon. The electric and magnetic form factors, respectively, encode information about the internal charge and magnetization distributions within the nucleon. Precision data for these form factors, over a broad range of the four-momentum transfer squared, Q^2, can benchmark theoretical models describing the strong interaction of nuclear physics. The Super BigBite Spectrometer (SBS) program in Hall A at Jefferson Lab, is a series of high-precision experiments which seek to significantly extend the Q^2 reach of previous data for the nucleon electromagnetic form factors. The first two experiments of this program are known as G_M^n and the neutron Two Photon Exchange (nTPE) and the data were collected from October 2021 to February 2022. Both experiments were conducted with the simultaneous measurement of D(e,e'n) and D(e,e'p) reactions for quasi-elastic electron-deuteron scattering. The scattered electrons were detected in the BigBite Spectrometer, which features multiple large-acceptance Gas Electron Multiplier (GEM) detectors. The Super BigBite Spectrometer provided simultaneous detection of scattered nucleons, and utilized a large acceptance dipole magnet and Hadron Calorimeter (HCal). The G_M^n experiment provides precision measurements of the neutron magnetic form factor, via the ratio method, over a Q^2 range of 3.0 to 13.5 (GeV/c)2. From this data analysis, preliminary values for G_M^n/µ_n G_D are extracted. For Q^2=4.48 (GeV/c)2 we find G_M^n/µ_n G_D=0.9546±0.0132 and for Q^2=4.476 (GeV/c)2 we find G_M^n/µ_n G_D=0.9563±0.0110. These preliminary G_M^n/µ_n G_D values are more precise than existing world data in this Q^2 regime and are consistent with the most recent parameterization of the G_M^n/µ_n G_D world data. The nTPE experiment provides a first measurement of the neutron Rosenbluth Slope and seeks to quantify the two-photon exchange(TPE) contribution to elastic electron-neutron scattering at a fixed Q^2=4.5 (GeV/c)2 with two different beam energies and scattering angle values. For data of the proton form factor ratio, µ_p G_E^p/G_M^p, significant discrepancies exist between values obtained from Rosenbluth Separation and polarization transfer measurement, particularly at large Q^2, and TPE contributions are thought to resolve this discrepancy. The impacts of TPE contributions have not yet been experimentally established for the neutron. From the data analysis presented in this dissertation, a preliminary result for the neutron Rosenbluth Slope is found as S^n=(G_E^n )^2/t_n (G_M^n )^2=0.0916±0.0476 for Q^2=4.48 (GeV/c)2. This value of the neutron Rosenbluth Slope is consistent with the world data extrapolation and the absence of large TPE corrections.

Wertz, Ezekiel [Thomas Jefferson National Accelera↗