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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Texture Evolution in U-10Mo Nuclear Fuel Foils during Plasma Spray Coating with Zr

A uranium-molybdenum alloy clad in 6061 aluminum has the potential to lead to a wide application of low-enriched uranium fuels, replacing highly enriched uranium for research reactors. A Zr coating acts as a diffusion barrier between the fuel and the aluminum cladding. In this study, U-10Mo (mass %) was coated with Zr using a plasma spray technique recognized as a fast and economical coating method. Neutron time-of-flight diffraction was used to study the microstructure evolution by quantifying the phase fractions of involved phases as well as the texture evolution of U-10Mo and Zr during plasma spray coating with Zr. Quantitative texture analysis revealed that the texture was drastically changed for high coating temperatures, likely due to selective grain growth. Furthermore, the Zr coating showed a preferential orientation, which could be correlated with the initial texture of the uncoated U-10Mo. This could be explained by the epitaxial growth of the Zr on the U-10Mo substrate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Charge density wave with anomalous temperature dependence in UPt 2 Si 2

Using single-crystal neutron and x-ray diffraction, we discovered a charge density wave (CDW) below 320 K, which accounts for the long-sought origin of the heat capacity and resistivity anomalies in UPt 2 Si 2 . The modulation wave vector, Q mod , is intriguingly similar to the incommensurate wave vector of URu 2 Si 2 . Q mod shows an unusual temperature dependence, shifting from commensurate to incommensurate position upon cooling and becoming locked at aproximately (0.42 0 0) near 180 K. Furthermore, bulk measurements indicate a crossover toward a correlated coherent state around the same temperature, suggesting an interplay between the CDW and Kondo-lattice-like coherence before coexisting antiferromagnetic order sets in at T N =35 Κ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Applied Stress and Temperature on Residual Stresses Induced by Peening Surface Treatments in Alloy 600

In this study, the effects of applied tensile stress and temperature on laser shock peening (LSP) and cavitation shotless peening (CSP)-induced compressive residual stresses were investigated using neutron and x-ray diffraction. Residual stresses on the surface, measured in situ, were lower than the applied stress in LSP- and CSP-treated Alloy 600 samples (2 mm thick). The residual stress averaged over the volume was similar to the applied stress. Compressive residual stresses on the surface and balancing tensile stresses in the interior relax differently due to hardening induced by LSP. Ex situ residual stress measurements, using XRD, show that residual stresses relaxed as the applied stress exceeded the yield strength of the LSP- and CSP-treated Alloy 600. Compressive residual stresses induced by CSP and LSP decreased by 15-25% in magnitude, respectively, on exposure to 250-450 °C for more than 500 h with 10-11% of relaxation occurring in the first few hours. Further, 80% of the compressive residual stresses induced by LSP and CSP treatments in Alloy 600 were retained even after long-term aging at 350 °C for 2400 h.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stabilization of collinear ferromagnetic order in Ir-doped triple-layer ruthenate Sr 4 Ru 3 O 10

The triple-layer Sr 4 Ru 3 O 10 is a spin-orbit-coupled metal featuring an intriguing combination of ferromagnetic and metamagnetic states. Here we report a comprehensive study of single-crystal neutron and x-ray diffraction on Sr 4 Ru 3 O 10 with 4% iridium doping. The system crystallizes in an orthorhombic Bbem structure in which two triple layers are related by a base centering symmetry operation within one unit cell. The 4% Ir doping at the Ru site sensitively alters the structural balance between the RuO 6 layers, as such the two outer-layer octahedra rotate 6.7° about the c axis, while the central-layer one rotates in the opposite direction by 11.0°. The increased lattice distortion stabilizes a collinear ferromagnetic state with magnetic moments fully aligned along the c axis. The emerging perpendicular magnetic anisotropy naturally increases the critical field for the inplane metamagnetic transition to 4.5 Tesla. All results highlight the critical linkage between the magnetic properties and underlying lattice through orbital degrees of freedom, as well as the enhanced spin orbit coupling due to heavier 5d ions. Our observation provides a viable route for an efficient manipulation of the magnetic states with functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Conceptual Polarization Setup at CENTAUR, the SANS/WANS Instrument at the Second Target Station of SNS

CENTAUR is a multifunctional general purpose small-angle and wide-angle neutron scattering instrument with diffraction and spectroscopic capability in the future Second Target Station at the Spallation Neutron Source of the Oak Ridge National Laboratory. To fill a gap in neutron polarization capability, the instrument will be designed to provide polarization analysis. Here we present the conceptual polarization setup at CENTAUR, as well as the Spin Echo Modulated Small-Angle Neutron Scattering setup which will further expand the length scale covered by the instrument.

Qian, Shuo↗
DOE OSTI2017

Neutron Characterization of Encapsulated ATF-1/LANL-1 Mockup Fuel Capsules

Twenty pellets of mock-up accident tolerant fuels UN-U3Si5 were produced at LANL and loaded in two rodlet/capsule assemblies. Tomographic imaging and diffraction measurements were performed to characterize these samples at the Flight-Path 5 and HIPPO beam lines at LANSCE/LANL between November 2016 and January 2017 as well as in August 2017. The entire ~10 cm long, ~1 cm diameter fuel volume could be characterized, however due to time constraints only 2 mm slices in 4mm increments were characterized with neutron diffraction and a 28mm subset of the entire sample was characterized with energy-resolved neutron imaging. The double encapsulation of the fuel into two steel containers does not pose a problem for the neutron analysis and the methods could be applied to enriched as well irradiated fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Radiation attenuation by single-crystal diamond windows

As artificial diamond becomes more cost effective it is likely to see increasing use as a window for sample environment equipment used in diffraction experiments. Such windows are particularly useful as they exhibit exceptional mechanical properties in addition to being highly transparent to both X-ray and neutron radiation. A key application is in high-pressure studies, where diamond anvil cells (DACs) are used to access extreme sample conditions. However, despite their utility, an important consideration when using single-crystal diamond windows is their interaction with the incident beam. In particular, the Bragg condition will be satisfied for specific angles and wavelengths, leading to the appearance of diamond Bragg spots on the diffraction detectors but also, unavoidably, to loss of transmitted intensity of the beam that interacts with the sample. This effect can be particularly significant for energy-dispersive measurements, for example, in time-of-flight neutron diffraction work using DACs. Furthermore, this article presents a semi-empirical approach that can be used to correct for this effect, which is a prerequisite for the accurate determination of diffraction intensities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Selected advances in small-angle scattering and applications they serve in manufacturing, energy and climate change

Innovations in small-angle X-ray and neutron scattering (SAXS and SANS) at major X-ray and neutron facilities offer new characterization tools for researching materials phenomena relevant to advanced applications. For SAXS, the new generation of diffraction-limited storage rings, incorporating multi-bend achromat concepts, dramatically decrease electron beam emittance and significantly increase X-ray brilliance over previous third-generation sources. This results in intense X-ray incident beams that are more compact in the horizontal plane, allowing significantly improved spatial resolution, better time resolution, and a new era for coherent-beam SAXS methods such as X-ray photon correlation spectroscopy. Elsewhere, X-ray free-electron laser sources provide extremely bright, fully coherent, X-ray pulses of <100 fs and can support SAXS studies of material processes where entire SAXS data sets are collected in a single pulse train. Meanwhile, SANS at both steady-state reactor and pulsed spallation neutron sources has significantly evolved. Developments in neutron optics and multiple detector carriages now enable data collection in a few minutes for materials characterization over nanometre-to-micrometre scale ranges, opening up real-time studies of multi-scale materials phenomena. SANS at pulsed neutron sources is becoming more integrated with neutron diffraction methods for simultaneous structure characterization of complex materials. In this paper, selected developments are highlighted and some recent state-of-the-art studies discussed, relevant to hard matter applications in advanced manufacturing, energy and climate change.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Neutron interferometer crystallographic imperfections and gravitationally induced quantum interference measurements

Dynamical diffraction leads to an interesting, unavoidable set of interference effects for neutron interferometers. This experiment studies the interference signal from two and three successive Bragg diffractions in the Laue geometry. We find that intrinsic Bragg-plane misalignment in monolithic, “perfect” silicon neutron interferometers is relevant between successive diffracting crystals, as well as within the Borrmann fan for typical interferometer geometries. Furthermore, we show that the dynamical phase correction employed in the Colella, Overhauser, and Werner gravitationally induced quantum interference experiments is attenuated by slight, intrinsic misalignments between diffracting crystals, potentially explaining the long-standing 1% discrepancy between theory and experiment. This systematic may also impact precision measurements of the silicon structure factor, affecting previous and future measurements of the Debye-Waller factor and neutron-electron scattering length as well as potential fifth-force searches. For the interferometers used in this experiment, Bragg planes of different diffracting crystals were found to be misaligned by 10 to 40 nrad.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

CENTAUR - The small- and wide-angle neutron scattering diffractometer/spectrometer for the Second Target Station of the Spallation Neutron Source

CENTAUR has been selected as one of the eight initial instruments to be built at the Second Target Station (STS) of the Spallation Neutron Source at Oak Ridge National Laboratory. It is a small-angle neutron scattering (SANS) and wide-angle neutron scattering (WANS) instrument with diffraction and spectroscopic capabilities. This instrument will maximally leverage the high brightness of the STS source, the state-of-the-art neutron optics, and a suite of detectors to deliver unprecedented capabilities that enable measurements over a wide range of length scales with excellent resolution, measurements on smaller samples, and time-resolved investigations of evolving structures. Notably, the simultaneous WANS and diffraction capability will be unique among neutron scattering instruments in the United States. This instrument will provide much needed capabilities for soft matter and polymer sciences, geology, biology, quantum condensed matter, and other materials sciences that need in situ and operando experiments for kinetic and/or out-of-equilibrium studies. Beam polarization and a high-resolution chopper will enable detailed structural and dynamical investigations of magnetic and quantum materials. CENTAUR’s excellent resolution makes it ideal for low-angle diffraction studies of highly ordered large-scale structures, such as skyrmions, shear-induced ordering in colloids, and biomembranes. Additionally, the spectroscopic mode of this instrument extends to lower momentum transfers than are currently possible with existing spectrometers, thereby providing a unique capability for inelastic SANS studies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

In situ investigation of phosphonate retarder interaction in oil well cements at elevated temperature and pressure conditions

In this paper, the effect of a high-performance retarding additive in oil well cements was investigated under elevated temperature (165°C) and pressure (1000 psi) conditions via in situ synchrotron-based X-ray diffraction (XRD) and quasielastic neutron scattering (QENS) techniques. Under these temperature and pressure conditions, crystalline calcium silicate hydrates (C–S–H) are formed through the cement hydration process. From in situ XRD experiments, the retardation effect was observed by a change in the rate of the appearance of 11 Å tobermorites as well as a change in the rate of the α-C 2 SH generation and depletion. QENS analysis revealed that the retardation effect was related to the non-conversion of free water to chemical and constrained water components. A high presence of free water components was attributed to a decrease in 11Å tobermorites along with slower consumption of the quartz and portlandite phases. Furthermore, QENS results infer that the water molecules experienced confinement in the restricted pore spaces. The retarder inhibited this initial water confinement by slowing the bulk diffusion of free water in the confined region.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simultaneous Development of Antiferromagnetism and Local Symmetry Breaking in a Kagome Magnet (Co 0.45 Fe 0.55 )Sn

CoSn and FeSn, two kagome-lattice metals, have recently attracted significant attention as hosts of electronic flat bands and emergent physical properties. However, current understandings of their physical properties are limited to knowledge of the average crystal structure. Here, we report the Fe-doping induced coemergence of the antiferromagentic (AFM) order and local symmetry breaking in (Co 0.45 Fe 0.55 )Sn. Rietveld analysis on the neutron and synchrotron X-ray diffraction data indicates A-type antiferromagnetic order with the moment pointing perpendicular to the kagome layers, associated with the anomaly in the MSn(1) 2 Sn(2) 4 (M = Co/Fe) octahedral distortion and the lattice constant c. Reverse Monte Carlo (RMC) modeling of the synchrotron X-ray total scattering results captured the subtle local orthorhombic distortion involving off-axis displacements of Sn(2). Our results indicate that the stable hexagonal lattice above T N becomes unstable once the A-type AFM order is formed below T N . Here we argue that the local symmetry breaking has a magnetic origin, since the spatially varied M–Sn(2) bond lengths arise from out-of-plane magnetic exchange coupling J c via the exchange pathway M–Sn(2)–M. Our study provides comprehensive information on the crystal structure in both long-range scale and local scale, unveiling unique coupling between AFM order, octahedral distortion, and hidden local symmetry breaking.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Probing orientation information using 3-dimensional reciprocal space volume analysis

We present that the crystallographic texture of polycrystalline materials is the result of how these materials are processed and what external forces materials have experienced. Neutron and X-ray diffraction are standard methods to characterize global crystallographic textures. However, conventional neutron and X-ray texture analyses rely on pole figure inversion routines derived from intensity analysis of individual reflections or powder Rietveld analysis to reconstruct and model the orientation distribution from slices through reciprocal space. In this work, we describe an original approach to directly probe the crystallographic texture information of rolled aluminum from the intensity distribution in 3-dimensional reciprocal space volumes measured simultaneously. Using the TOPAZ time-of-flight Laue neutron diffractometer, reciprocal space analysis allowed determination of “pole spheres” with <1° angular resolution. Finally, these pole spheres are compared with reconstructed pole figures from classic texture analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency and High-Field EPR Spectroscopy

We synthesized and studied three mononuclear cobalt(II) tetranitrate complexes (A) 2 [Co(NO 3 ) 4 ] with different countercations, Ph 4 P + (1), MePh 3 P + (2), and Ph 4 As + (3), using X-ray single-crystal diffraction, magnetic measurements, inelastic neutron scattering (INS), high-frequency and high-field EPR (HF-EPR) spectroscopy, and theoretical calculations. Furthermore, the X-ray diffraction studies reveal that the structure of the tetranitrate cobalt anion varies with the countercation. 1 and 2 exhibit highly irregular seven-coordinate geometries, while the central Co(II) ion of 3 is in a distorted-dodecahedral configuration. The sole magnetic transition observed in the INS spectroscopy of 1–3 corresponds to the zero-field splitting (2(D 2 + 3E 2 ) 1/2 ) from 22.5(2) cm –1 in 1 to 26.6(3) cm –1 in 2 and 11.1(5) cm –1 in 3. The positive sign of the D value, and hence the easy-plane magnetic anisotropy, was demonstrated for 1 by INS studies under magnetic fields and HF-EPR spectroscopy. The combined analyses of INS and HF-EPR data yield the D values as +10.90(3), +12.74(3), and +4.50(3) cm –1 for 1–3, respectively. Frequency- and temperature-dependent alternating-current magnetic susceptibility measurements reveal the slow magnetization relaxation in 1 and 2 at an applied dc field of 600 Oe, which is a characteristic of field-induced single-molecule magnets (SMMs). Finally, the electronic structures and the origin of magnetic anisotropy of 1–3 were revealed by calculations at the CASPT2/NEVPT2 level.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Performance improvements of wavelength-shifting-fiber neutron detectors using high-resolution positioning algorithms

On the basis of FluoroBancroft linear-algebraic method [S.B. Andersson, Opt. Exp. 16, 18714 (2008)] three highly-resolved positioning methods were proposed for wavelength-shifting fiber (WLSF) neutron detectors. Using a Gaussian or exponential-decay light-response function (LRF), the non-linear relation of photon-number profiles vs. x-pixels was linearized and neutron positions were determined. The proposed algorithms give an average 0.03-0.08 pixel position error, much smaller than that (0.29 pixel) from a traditional maximum photon algorithm (MPA). The new algorithms result in better detector uniformity, less position misassignment (ghosting), better spatial resolution, and an equivalent or better instrument resolution in powder diffraction than the MPA. Moreover, these characters will facilitate broader applications of WLSF detectors at time-of-flight neutron powder diffraction beamlines, including single-crystal diffraction and texture analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Fast and Accurate Pixel Calibration of Tof Neutron Diffractometers with Machine Learning

At a spallation neutron source, neutron pulses of varying energies are generated, and the detection of neutrons by instrument detectors is recorded as time-of-flight from the emission of the neutron pulse to its arrival at specific detector pixels with high time resolution. The flight path of neutrons from the moderator to the sample and then to the detector must be precisely calibrated at the detector-pixel level using standard powders, so the neutron events from all pixels can be time-focused to produce high-resolution diffraction patterns. Modern time-of-flight neutron diffractometers at spallation neutron sources are equipped with two-dimensional detectors with millimeter-scale pixelations. The number of pixels in a diffraction instrument can reach millions, which makes a single-pixel-level calibration process time-consuming or even impossible with conventional refinement or fitting approaches. Here we present a machine-learning-aided calibration process using a train-and-predict approach, in which machine learning models are trained on the relationship between an individual pixel time-of-flight diffraction pattern and its diffraction constant. These models use a portion of the available pixels for training, and a good model then predicts the diffraction constants precisely and rapidly for large sets of pixel diffraction patterns.

detector pixel calibration↗

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