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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

Correlated $\ n-γ$ angular distributions from the $\ Q$ = 4.4398 MeV 12 C ($\ n, n' γ$) reaction for incident neutron energies from 6.5 MeV to 16.5 MeV

Neutron scattering cross sections and angular distributions represent one of the most glaring sources of uncertainty in calculations of nuclear systems. Even simple nuclei like 12 C show indications of errors in nuclear databases for scattering reactions. Measurements of inelastic neutron scattering have historically measured either the scattered neutrons or the nuclear deexcitation $\ γ$ emission. Only a very small number of experiments attempted correlated measurements of both the neutron and $\ γ$ data simultaneously, even though these $\ n-γ$ correlations could be essential for understanding particle transport in nuclear systems. In this work we describe a measurement of the $\ n, γ$, and correlated $\ n-γ$ angular distributions from the $\ Q$ = 4.4398 MeV 12 C ($\ n, n'γ$) reaction in a single experiment using an EJ-309 liquid scintillator detector array with wide angular coverage, and with a continuous incident neutron energy range from 6.5 to 16.5 MeV. We also provide a thorough covariance description of these results, including normalization of the probability distribution. While the measured n distributions agree well with the relatively large number of available literature measurements, there are comparatively very few measurements of the γ distributions from this reaction. However, our data support the presence of a nonzero α 4 Legendre polynomial component of the γ angular distribution suggested in past measurements, which is currently not incorporated in the ENDF/B-VIII.0 library despite the use of these same literature data for evaluation of the 12 C ($\ n, n'γ$) cross section. The correlated $\ n-γ$ distribution measurements are limited to three measurements at incident neutron energies near 14 MeV. Our results do not generally agree with any of these literature measurements. We observe clear indications of significant changes in the $\ n$ distribution for specific $\ γ$-detection angles and vice versa especially near thresholds for other reaction channels, which shows the potential for significant bias in experiments that, for example, tag on inelastic scattering using a single or small number of $\ γ$ -detection angles and could impact particle transport calculations.

6 ≤ A ≤ 19↗
DOE OSTI2025

Localized triplons and site stuffing in the quantum dimer magnet BiYbGeO5

Thermodynamic and muon spin relaxation measurements have recently highlighted BiYbGeO5 as a new example of a rare-earth-based quantum dimer magnet with isolated Yb3+ spin-1/2 dimers. However, direct spectroscopic evidence of the triplet excitations and measurements of the structural disorder are lacking. In this work, polycrystalline BiYbGeO5 was synthesized using conventional high-temperature solid-state methods and investigated via high-resolution neutron powder diffraction and inelastic neutron scattering. Diffraction measurements down to 58 mK reveal no signatures of magnetic order and indicate that nearly 20% of Yb3+ sites are replaced by nonmagnetic Bi3+, introducing significant structural disorder. Inelastic neutron scattering shows dispersionless triplon excitations, consistent with localized, noninteracting spin dimers. Fits to the triplet excitation spectrum with an XXZ-type anisotropic exchange give 𝐽XX=0.100⁢(1)⁢meV and 𝐽Z=0.202⁢(1)⁢meV. These findings establish BiYbGeO5 as a structurally disordered but magnetically well-isolated quantum dimer system, providing a model platform for studying the resilience of entangled spin states to site dilution.

Kapoor, Rachit [Brock University, Canada]↗
DOE OSTI2022

Electronic structure of the frustrated diamond lattice magnet NiRh 2 O 4

We report the A -site spinel NiRh 2 O 4 is the only known realization of a spin-1 diamond lattice magnet and is predicted to host unconventional magnetic phenomena driven by frustrated nearest and next-nearest neighbor exchange as well as orbital degeneracy. Previous works found no sign of magnetic order but found a gapped dispersive magnetic excitation indicating a possible valence bond magnetic ground state. However, the presence of many competing low energy degrees of freedom and limited empirical microscopic constraints complicates further analysis. Here we carry out resonant inelastic x-ray scattering (RIXS), x-ray absorption spectroscopy (XAS), and inelastic neutron scattering (INS) to characterize the local electronic structure and lattice dynamics of NiRh 2 O 4 . The RIXS data can be partly described by a single-ion model for tetrahedrally coordinated Ni 2+ and indicates a tetragonal distortion Δt 2 = 70 meV that splits the t 2 orbitals into a high energy orbital singlet and lower energy orbital doublet. We identify features of the RIXS spectra that are consistent with a Rh-Ni two-site excitation indicating strong metal-metal hybridization mediated by oxygen in NiRh 2 O 4 . We also identify signatures of electron-phonon coupling through the appearance of phonon sidebands that dress crystal field excitations. These results establish the key energy scales relevant to the magnetism in NiRh 2 O 4 and further demonstrate that covalency and lattice dynamics play essential roles in controlling the magnetic ground states of A -site spinels.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic properties of the Shastry-Sutherland lattice material BaNd 2 ZnO 5

We investigate the physical properties of the Shastry-Sutherland lattice material BaNd 2 ZnO 5 . Neutron diffraction, magnetic susceptibility, and specific heat measurements reveal antiferromagnetic order below 1.65 K. The magnetic order is found to be a 2–Q magnetic structure with the magnetic moments lying in the Shastry-Sutherland lattice planes comprising the tetragonal crystal structure of BaNd 2 ZnO 5 . The ordered moment for this structure is 1.9(1) μB per Nd ion. Inelastic neutron scattering measurements reveal that the crystal field ground state doublet is well separated from the first excited state at 8 meV. The crystal field Hamiltonian is determined through simultaneous refinement of models with both the LS coupling and intermediate coupling approximations to the inelastic neutron scattering and magnetic susceptibility data. The ground state doublet indicates that the magnetic moments lie primarily in the basal plane with magnitude consistent with the size of the determined ordered moment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene

Atomic vibrations can inform about materials properties from hole transport in organic semiconductors to correlated disorder in metal–organic frameworks. Currently, there are several methods for predicting these vibrations using simulations, but the accuracy–efficiency tradeoffs have not been examined in depth. In this work, rubrene is used as a model system to predict atomic vibrational properties using six different simulation methods: density functional theory, density functional tight binding, density functional tight binding with a Chebyshev polynomial-based correction, a trained machine learning model, a pretrained machine learning model called ANI-1, and a classical forcefield model. The accuracy of each method is evaluated by comparison to the experimental inelastic neutron scattering spectrum. All methods discussed here show some accuracy across a wide energy region, though the Chebyshev-corrected tight-binding method showed the optimal combination of high accuracy with low expense. We then offer broad simulation guidelines to yield efficient, accurate results for inelastic neutron scattering spectrum prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Phonons in complex twisted crystals: Angular momenta, interactions, and topology

We report phonons and their interactions are critically important for a variety of energy-relevant applications ranging from low thermal resistance substrates to thermal barrier coatings. Fundamental insights into the nature of phonons and allowed interactions are governed by the underlying symmetries of the crystal lattice. In this paper, we provide a comprehensive and detailed description of lattice dynamics derived from twist symmetries of chiral and achiral crystals—twist dynamics. Phonon bands naturally carry quantized crystal angular momentum derived from rotational phases, which give insights into the nature of band crossings and avoided crossings, selection rules for phonon interactions, and topological band crossing behaviors. Twist dynamics is demonstrated for a variety of materials covering a range of space groups, symmetry operations, twist axis orientations, and constituent elements. Furthermore, twist symmetry offers insights into peculiar features observed in scattering measurements. In this context, we present inelastic neutron scattering measurements for rutile TiO 2 and explain them using twist dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Structure and magnetism of the triangular lattice material YbBO 3

Abstract YbBO 3 is a member of the orthoborate family of materials which contains a triangular arrangement of Yb 3+ ions. Here we study the physical properties of YbBO 3 with neutron diffraction, inelastic neutron scattering, specific heat, and ac susceptibility measurements. The neutron diffraction measurements confirm that our samples of YbBO 3 crystallize in the monoclinic space group C 2 / c (#15) which contains two crystallographically distinct Yb 3+ sites decorating a slightly distorted triangular lattice. Heat capacity and ac susceptibility measurements indicate a potential transition to magnetic order at 0.4 K. In agreement with these observations, neutron diffraction measurements at 0.044 K observe magnetic Bragg peaks which can be indexed by a propagation vector of (0 0 1). Although determining a unique spin configuration corresponding to the observed magnetic Bragg peaks is not possible, model refinements indicate that the ordered moments are likely in the range of 0.4–0.9 μ B and, notably, require moments on both Yb sites. In addition to the magnetic Bragg peaks, diffuse scattering at low Q is observed indicating that the transition does not correspond to complete long range magnetic order. The two-site picture for YbBO 3 is further evidenced by the number of crystal field excitations observed by inelastic neutron scattering measurements. Together these results show that YbBO 3 is a two-site triangular lattice material with signatures of long-range order as well as shorter ranged spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

High-pressure synthesis and neutron scattering study of tantalum hydride TaH 1.23(5) and a tantalum polymorph with A15-type structure

A unique type of tantalum hydride was synthesized by exposing tantalum dihydride to the high hydrogen pressure of 9 GPa and a temperature of using toroid-type high-pressure chambers. The samples of this hydride were cooled down to 100 K, recovered to ambient pressure, and studied in a metastable state by hot extraction, powder x-ray and neutron diffraction, and inelastic neutron scattering. X-ray diffraction demonstrated that this hydride had an A15-type crystal structure of metal lattice (space group , Ta atoms at the 2a and 6c Wyckoff positions) and a lattice parameter of a = 5.150(5) Å at T = 85 K. The hydrogen content determined by hot extraction was H/Ta - 1.23(5). Hydrogen desorption during heating the sample in vacuum proceeded in two steps—first, Δ⁢H⁡/Ta=0.2 was desorbed at around -70 °⁢C, and then the rest of the hydrogen was desorbed between 100 ⁢°C and 390 ⁢°⁢C. The A⁢15-type metal lattice was preserved upon hydrogen removal, leaving a unique polymorph of tantalum. Neutron diffraction of A⁢15-TaH 1.23⁢(5) demonstrated that hydrogen atoms occupy the 24⁢k and 16⁢i Wyckoff sites in the crystal structure, and annealing at 250 K resulted in a decrease of the 24⁢k and an increase of the 16⁢i site occupancies. Inelastic neutron scattering revealed four vibrational modes in the fundamental band of A⁢15-TaH 1.23⁢(5) at 72, 135, 145, and 166 meV, the first three and the last one of which were tentatively assigned to the vibrations of H atoms at the 24⁢k and 16⁢i sites, respectively. No superconductivity was found in A⁢15-TaH 1.1 and hydrogen-free A15-Ta at temperatures down to 1.5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evolution of magnetic interactions in Sb-substituted MnBi 2 Te 4

The Mn(Bi 1–x Sb x ) 2 Te 4 series is purported to span from an antiferromagnetic (AF) topological insulator at x = 0 to a trivial AF insulator at x = 1. Here we report on neutron diffraction and inelastic neutron scattering studies of the magnetic interactions across this series. All compounds measured possess ferromagnetic (FM) triangular layers and we find a crossover from AF to FM interlayer coupling near x = 1 for our samples. The large spin gap at x = 0 closes rapidly and the average FM exchange interactions within the triangular layer increase with Sb substitution. Similar to a previous study of MnBi 2 Te 4 , we find severe spectral broadening which increases dramatically across the compositional series. In addition to broadening, we observe an additional sharp magnetic excitation in MnSb 2 Te 4 that may indicate the development of local magnetic modes originating from antisite disorder between Mn and Sb sublattices. Here, the results suggest that both substitutional and antisite disorder contribute substantially to the magnetism in Mn(Bi 1–x Sb x ) 2 Te 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Preliminary Design of a New Pulsed-Neutron Die--Away Experiments with Absorbers (IER-552 CED-1)

This report presents the preliminary design (CED-1) of IER-552, pulsed-neutron die-away (PNDA) experiments with absorbers, to be conducted by Lawrence Livermore National Laboratory (LLNL). The goal of the PNDA experiments with absorbing materials is to produce high-quality, low-cost integral benchmarks that can be used to validate cross sections that are high priority nuclear data for the Department of Energy’s Nuclear Criticality Safety Program (NCSP). PNDA experiments can be used to generate nuclear data validation benchmarks quickly and cheaply, as they do not require fissile material or a nuclear facility to conduct them. The original PNDA experiments were set up at LLNL under IER-501. Extending the PNDA experiments to include absorbing materials leverages existing facilities and resources at LLNL to validate cross sections, with a basic experiment design that uses a neutron generator to impinge a short, mono-energetic neutron pulse on a poisoned, moderating target sample. The neutron pulse lasts 100 µs, after which the neutron population in the sample reaches thermal equilibrium and later spatial equilibrium. In this fully equilibrized state, the neutron population has a characteristic decay-time eigenvalue. The eigenvalue can be used as an integral parameter to validate nuclear data involved with neutron scattering and absorption. Two observables can be measured: the neutron population and the population of secondary γ-rays produced by inelastic and capture reactions. This report explores the feasibility of both approaches. For γ-ray measurements, this allows for direct measurement of reactions of interest for validation. During the neutron burst time, inelastic (prompt) γ-rays dominate, and these data can be isolated for validation of neutron inelastic scattering data. After the pulse ends, neutron capture (delayed) γ-rays dominate and are produced by many reaction channels as neutrons slow down to thermal energies. Two sets of γ-ray spectra (inelastic, capture) can be produced for validation. Additionally, the time-dependent decay of the capture γ-ray population when the neutron population is thermalized and in its fundamental mode can be used for validation. Two experiments can be imagined where pulsed neutrons are used to validate the nuclear data of absorbing materials. The first integrates well into the existing PNDA testbed at LLNL. The absorber material would be introduced into a moderating target and the same neutron generator, neutron detectors, electronics, and shielding box used for IER-501 would be employed. From the same experimental setup, many absorbing materials can be validated by simply changing the neutron poison in the moderator. The only significant modification would be the introduction of a γ-ray detector. Such an experiment would primarily serve to validate nuclear data in the thermal energy range. The second kind of experiment would validate the fast and epithermal energy range. It would involve pulsing neutron into a bare assembly of the absorber material and measuring the die-away of neutrons. The fast leakage of such an assembly requires nanosecond neutron-generator pulse widths and fast detectors/electronics that could measure ~200 ns die-away curves. This kind of experiment would ideally be performed at a cyclotron, like that available at Lawrence Berkeley National Laboratory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Frustration-induced diffusive scattering anomaly and dimension change in FeGe 2

Magnetic frustration, arising from the competition of exchange interactions, has received great attention because of its relevance to exotic quantum phenomena in materials. In the current work, we report an unusual checkerboard-shaped scattering anomaly in FeGe 2 , far from the known incommensurate magnetic satellite peaks, by inelastic neutron scattering. More surprisingly, such phenomenon appears as spin dynamics at low temperature, but it becomes prominent above Néel transition as elastic scattering. Here, a model Hamiltonian that includes an intraplane next-nearest neighbor was proposed and such anomaly is attributed to the near-perfect magnetic frustration and the emergence of unexpected two-dimensional magnetic order in the quasi-one-dimensional FeGe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Enabling event-by-event precision in γ-ray cascades for neutron-induced reactions

Neutron-induced γ-ray spectra provide key inputs for modern active interrogation applications. A precise modeling of the nuclear reaction and subsequent emission of γ rays is challenging and often impossible due to limitations on evaluated data file formats and nuclear transport simulation codes. We present a framework that addresses these challenges by combining experimental data and reaction-model calculation outputs into an extended candidate version of the Generalized Nuclear Data Structure (GNDS) file, the successor format for the legacy Evaluated Nuclear Data File (ENDF-6). This proposed GNDS hierarchical format contains all the necessary ingredients for inline γ-ray cascade reproduction with event-by-event precision, including continuum–continuum and continuum–discrete transitions following neutron-capture and inelastic neutron scattering reactions. Cascade-event generation based on our approach demonstrates improved energy conservation on an event-by-event basis and permits the use of γ-γ coincidences in applications. This work offers, for the first time, a method to generate neutron-capture and inelastic neutron-scattering γ-ray cascades where energy conservation, correlations, and experimental primaries are fully accounted for.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Dirac Magnons, Nodal Lines, and Nodal Plane in Elemental Gadolinium

In this report we investigate the magnetic excitations of elemental gadolinium (Gd) using inelastic neutron scattering, showing that Gd is a Dirac magnon material with nodal lines at K and nodal planes at half integer ℓ. We find an anisotropic intensity winding around the K-point Dirac magnon cone, which is interpreted to indicate Berry phase physics. Using linear spin wave theory calculations, we show the nodal lines have nontrivial Berry phases, and topological surface modes. We also discuss the origin of the nodal plane in terms of a screw-axis symmetry, and introduce a topological invariant characterizing its presence and effect on the scattering intensity. Together, these results indicate a highly nontrivial topology, which is generic to hexagonal close packed ferromagnets. We discuss potential implications for other such systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Enhanced low-energy magnetic excitations evidencing the Cu-induced localization in the Fe-based superconductor Fe 0.98 Te 0.5 Se 0.5

Here, we have performed inelastic neutron scattering measurements on optimally doped Fe 0.98 Te 0.5 Se 0.5 and 10% Cu-doped Fe 0.88 Cu 0.1 Te 0.5 Se 0.5 to investigate the substitution effects on the spin excitations in the whole energy range up to 300 meV. It is found that substitution of Cu for Fe enhances the low-energy spin excitations (≤100 meV), especially around the (0.5, 0.5) point, and leaves the high-energy magnetic excitations intact. In contrast to the expectation that Cu with spin 1/2 will dilute the magnetic moments contributed by Fe with a larger spin, we find that the 10% Cu doping enlarges the effective fluctuating moment from 2.85 to 3.13 μB/Fe, although there is no long- or short-range magnetic order around (0.5, 0.5) and (0.5, 0). The presence of enhanced magnetic excitations in the 10% Cu doped sample which is in the insulating state indicates that the magnetic excitations must have some contributions from the local moments, reflecting the dual nature of the magnetism in iron-based superconductors. We attribute the substitution effects to the localization of the itinerant electrons induced by Cu dopants. Furthermore, these results indicate that the Cu doping does not act as electron donor as in a rigid-band shift model, but more as scattering centers that localize the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Significant phase-space-driven thermal transport suppression in BC8 silicon

The BC8 silicon allotrope has a lattice thermal conductivity 1–2 orders of magnitude lower than that of diamond-cubic silicon. In the current work, the phonon density of states, phonon dispersion, and lattice thermal conductivity are investigated by inelastic neutron scattering measurements and first-principles calculations. Flat phonon bands are found to play a critical role in the reduction of lattice thermal conductivity in BC8–Si. Such bands in the low-energy range enhance the phonon scattering between acoustic and low-energy optical phonons, while bands in the intermediate-energy range act as a scattering bridge between the high- and low-energy optical phonons. Further, they significantly enlarge the phonon-phonon scattering phase space and reduces the lattice thermal conductivity in this novel silicon allotrope. This work provides insights into the significant reduction of the lattice thermal conductivity in BC8–Si, thus expanding the understanding of novel silicon allotropes and their development for electronic devices.

36 MATERIALS SCIENCE↗