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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Spectroscopic Demarcation of Emergent Photons and Spinons in a Dipolar-Octupolar Quantum Spin Liquid

The identification of fractionalized excitations in quantum spin liquids (QSLs) remains a central challenge in condensed matter physics. In dipolar-octupolar (DO) pyrochlores, such as Ce 2⁢ Zr 2 ⁢O 7 , the candidate 𝜋-flux quantum spin ice (QSI) state is predicted to host both gapless emergent photons and a continuum of spinons. However, resolving these modes at zero field is complicated by their spectral overlap and the presence of nonmagnetic scattering near zero energy. Here, in this study, we report neutron scattering experiments on Ce 2 ⁢Zr 2 ⁢O 7 under a magnetic field along the [1, 1, 1] direction. In contrast to previous unpolarized studies at zero field that relied on high-temperature subtraction, we use a same-temperature high-field subtraction protocol to isolate the photon and spinon modes. Leveraging the selective coupling of the magnetic field to the dipolar degrees of freedom, we demonstrate the spectroscopic demarcation of these excitations. We observe that weak fields (≈ 0.15 T) suppress the low-energy photon weight while leaving the high-energy spinon continuum robust, albeit hardened. Our results, supported by gauge mean-field theory and exact diagonalization calculations, provide strong evidence for the 𝜋-flux QSI state and introduce a powerful field-tuning protocol for investigating DO-QSLs.

Gao, Bin [Rice University, Houston, TX (United Sta↗
DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nearly hyperuniform, nonhyperuniform, and antihyperuniform density fluctuations in two-dimensional transition metal dichalcogenides with defects

Hyperuniform many-body systems in d-dimensional Euclidean space R d are characterized by completely suppressed (normalized) infinite-wavelength density fluctuations, and appear to be endowed with novel exotic physical properties. Recently, hyperuniform systems of disordered varieties have been observed in the context of various atomic-scale two-dimensional (2D) materials. Here, we analyze the effects of localized defects on the density fluctuations across length scales and on the hyperuniformity property of experimental samples of two-dimensional transition metal dichalcogenides. In particular, we extract atomic coordinates from time series annular dark field-scanning transmission electron microscopy (ADF-STEM) imaging data of 2D tungsten chalcogenides with the 2H structure (Te-doped 2H-WSe 2 ) showing continuous development and evolution of electron-beam induced defects, and construct the corresponding chemical-bonding informed coordination networks between the atoms. We then compute a variety of pair statistics and bond-orientational statistics to characterize the samples. At low defect concentrations, the corresponding materials are nearly hyperuniform, characterized by significantly suppressed scattering at the zero wave-number limit (omitting forward/ballistic scattering). As more defects are introduced, the (approximate) hyperuniformity of the materials is gradually destroyed, and the system becomes non-hyperuniform even when the material still contains a significant amount of crystalline regions. At high defect concentrations, the structures become antihyperuniform with diverging (normalized) large-scale density fluctuations, mimicking those typically observed at the thermal critical points associated with phase transitions. Overall, the defected materials possess varying degrees of orientation order, and there is apparently no intermediate hexatic phase emerging. To understand the observed nearly hyperuniform density fluctuations in the slightly defected materials, we construct a minimalist structural model and demonstrate that the experimental samples can be essentially viewed as perturbed honeycomb crystals with small correlated displacements and double chalcogen vacancies. Moreover, the small correlated displacements alone can significantly degrade hyperuniformity of the perfect honeycomb structure. Therefore, even a small amount of vacancies, when coupled with correlated displacements, can completely destroy hyperuniformity of the system.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sputter-deposited low-stress boron carbide films

Significant challenges have been faced in the manufacturing of low-stress B 4 C films. Here, we demonstrate a set of process parameters for direct-current magnetron sputter deposition of smooth, high-purity, amorphous B 4 C films with near-zero total residual stress and with thicknesses up to 10 μm. Films are characterized by a combination of high-energy ion scattering, x-ray diffraction, electron microscopy, and stress measurements based on substrate curvature. In order to facilitate the process transfer to other sputtering geometries, the favorable deposition conditions are correlated with distributions of landing energies and incident angles of depositing species estimated by Monte Carlo simulations of ballistic collisions and gas phase atomic transport. Based on such simulations, a decrease in compressive stress with increasing Ar working gas pressure is attributed to the corresponding broadening of the angular distribution of depositing species and associated atomic shadowing effects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the local structure of Li 1+ x Al x Ti 2– x (PO 4 ) 3 and Li 3 Al x Ti 2– x (PO 4 ) 3 ( x = 0, 0.3) via total scattering

Li 1+x Al x Ti 2–x (PO 4 ) 3 (LATP) and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3) are promising candidates in all-solid-state batteries due to their high room temperature conductivity of 10 –3 S cm –1 and air- and moisture-stability. They also exhibit unusual thermal expansion properties, with Li 1+x Al x Ti 2–x (PO 4 ) 3 showing near-zero thermal expansion along the a axis while Li 3 Al x Ti 2–x (PO 4 ) 3 exhibits polynomial positive thermal expansion along the a axis and polynomial negative thermal expansion along the c axis. A crucial component to understanding these properties is understanding the local structure. Total scattering is a powerful analytical technique as it provides information on the long-range, average structure as well as the local structure. Here, we report the first X-ray and neutron total scattering experiments performed on Li 1+x Al x Ti 2–x (PO 4 ) 3 and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3). We show that the PO 4 and TiO 6 polyhedra experience very little expansion of the P/Ti–O bonds up to 800 °C, nor is there much expansion when the Li content increases significantly. The minor thermal expansion of the nearest-neighbor bonds of the polyhedra is revealed to be the reason behind the unusual thermal expansion properties, causing the near-zero thermal expansion along a in Li 1+x Al x Ti 2–x (PO 4 ) 3 and moving as whole units in Li 3 Al x Ti 2–x (PO 4 ) 3 . The structural robustness of the framework is also the reason for the increased conductivity as Li content increases, as the framework remains undistorted as Li content increases, permitting Li-ion mobility as the number of charge carriers increases. Finally, this suggests that phosphate-based framework materials beyond LATP would also be a good material space to explore for new Li-ion (and other ion-) conducting materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Inelastic neutron scattering study of the anisotropic S = 1 spin chain [ Ni ( HF 2 ) ( 3 – Clpyridine ) 4 ] BF 4

[Ni(HF 2 )(3–Clpyridine) 4 ]BF 4 (NBCT) is a one-dimensional, S = 1 spin chain material that shows no magnetic neutron Bragg peaks down to temperatures of 0.1 K. Previous work identified NBCT as being in the Haldane phase and near a quantum phase transition as a function of D/J to the large-D quantum paramagnet phase (QPM), where D is the axial single-ion anisotropy and J is the intrachain superexchange. Herein, inelastic neutron scattering results are presented on partially deuterated, 11B-enriched NBCT polycrystalline samples in zero magnetic field and down to temperatures of 0.3 K. Comparison to density matrix renormalization group calculations yields D/J = 1.51 and a significant rhombic single-ion anisotropy E (E/D ≈ 0.03, E/J ≈ 0.05). Here, these D, J, and E values place NBCT in the large-D QPM phase but precipitously near a quantum phase transition to a long-range ordered phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Resolving the mystery of electron perpendicular temperature spike in the plasma sheath

A large family of plasmas has collisional mean-free-path much longer than the non-neutral sheath width, which scales with the plasma Debye length. The plasmas, particularly the electrons, assume strong temperature anisotropy in the sheath. The temperature in the sheath flow direction (Te∥) is lower and drops toward the wall as a result of the decompressional cooling by the accelerating sheath flow. The electron temperature in the transverse direction of the flow field (Te⊥) not only is higher but also spikes up in the sheath. This abnormal behavior of Te⊥ spike is found to be the result of a negative gradient of the parallel heat flux of transverse degrees of freedom (qes) in the sheath. The non-zero heat flux qes is induced by pitch-angle scattering of electrons via either their interaction with self-excited electromagnetic waves in a nearly collisionless plasma or Coulomb collision in a collisional plasma, or both in the intermediate regime of plasma collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Design of a low frequency, density profile reflectometer system for the MAST-U spherical tokamak

Validated and accurate edge profiles (temperature, density, etc.) are vitally important to the Mega Ampere Spherical Tokamak Upgrade (MAST-U) divertor and confinement effort. Density profile reflectometry has the potential to significantly add to the measurement capabilities currently available on MAST-U (e.g., Thomson scattering and Langmuir probes). This work presents the diagnostic requirements, problems, and solutions facing profile reflectometry in spherical tokamaks and MAST-U in particular. Requirements include density measurements near zero electron density in the scrape off layer region, coverage for a broad range of MAST-U plasma parameters, high time (≤10 microseconds) and spatial resolutions (≤1 cm), reliability, and identification of the plasma start frequency.

Instruments & Instrumentation↗
DOE OSTI2025

Upgrades of the ATLAS zero degree calorimeter system for Run 3 at the Large Hadron Collider

Experimental studies of ultra-relativistic heavy ion collisions at the Large Hadron Collider (LHC) depend crucially on Zero Degree Calorimeters (ZDCs) that measure neutrons produced at near-beam rapidity in nucleus-nucleus collisions. In hadronic nuclear collisions these neutrons are mainly spectator neutrons, those that do not scatter from opposing nucleons during the collision. As a result, the ZDCs provide a vital probe of heavy ion collision geometry. The ZDCs are also essential in the study of ultra-peripheral collisions that are initiated by photons associated with the electric fields of one or both nuclei. Coherent photon emission typically leaves the photon emitter intact, making the observation of no ZDC signal, on one or both sides, a tag of such processes. The ATLAS ZDCs, built prior to Run 1, were substantially upgraded for LHC Run 3. The primary upgrades included replacement of the quartz Cherenkov radiator with H_2-doped fused silica rods; installation of fast air-core signal cables between the ZDC and the ATLAS USA15 cavern; a new LED-based calibration system; and new electronics implemented for readout and fully-digital triggering. The ZDCs were also augmented with new “Reaction Plane Detectors” (RPDs) designed to measure the transverse centroid of multi-neutron showers to allow event-by-event reconstruction of the directed-flow plane in nuclear collisions. The Run 3 ZDC detectors, including the RPDs, are described in detail with emphasis on aspects that are new for Run 3.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Upgrades of the ATLAS Zero Degree Calorimeter System for Run 3 at the Large Hadron Collider

Experimental studies of ultra-relativistic heavy ion collisions at the Large Hadron Collider (LHC) depend crucially on Zero Degree Calorimeters (ZDCs) that measure neutrons produced at near-beam rapidity in nucleus-nucleus collisions. In hadronic nuclear collisions these neutrons are mainly spectator neutrons, those that do not scatter from opposing nucleons during the collision. As a result, the ZDCs provide a vital probe of heavy ion collision geometry. The ZDCs are also essential in the study of ultra-peripheral collisions that are initiated by photons associated with the electric fields of one or both nuclei. Coherent photon emission typically leaves the photon emitter intact, making the observation of no ZDC signal, on one or both sides, a tag of such processes. The ATLAS ZDCs, built prior to Run 1 were substantially upgraded for LHC Run 3. The primary upgrades included replacement of the quartz Cherenkov radiator with $\text{H}_2$-doped fused silica rods; installation of fast air-core signal cables between the ZDC and the ATLAS USA15 cavern; new LED-based calibration system; and new electronics implemented for readout and fully-digital triggering. The ZDCs were also augmented with new "Reaction Plane Detectors" (RPDs) designed to measure the transverse centroid of multi-neutron showers to allow event-by-event reconstruction of the directed-flow plane in nuclear collisions. The Run~3 ZDC detectors, including the RPDs, are described in detail with emphasis on aspects that are new for Run~3.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Dynamics and thermodynamics of the 𝑆 = $\frac{5}{2}$ almost Heisenberg triangular lattice antiferromagnet K 2⁢ Mn⁢(SeO 3 ) 2

Here, we report calorimetric, magnetic, and neutron scattering studies on an 𝑆 = 5/2, nearly Heisenberg triangular-lattice antiferromagnet K 2 ⁢Mn⁢(SeO 3 ) 2 with weak XXZ easy-axis anisotropy. Multiple magnetic phases are identified, including a noncollinear Y phase in zero field, a field-induced collinear 𝑚 = 1/3 magnetization plateau, and a high-field V phase. In the Y phase, the magnetic excitation spectrum exhibits both single-magnon excitations and an extended high-energy continuum. Both features are well described by nonlinear spin wave theory. In the field-induced phases, complex effects of the spectrum renormalization even for large 𝑆 = 5/2 material are clearly detectable. These results underscore the essential role of magnon-magnon interactions in the dynamics of large-𝑆 Heisenberg spin systems on a triangular lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A portable on-axis laser-heating system for near-90° X-ray spectroscopy: application to ferropericlase and iron silicide

A portable IR fiber laser-heating system, optimized for X-ray emission spectroscopy (XES) and nuclear inelastic scattering (NIS) spectroscopy with signal collection through the radial opening of diamond anvil cells near 90°with respect to the incident X-ray beam, is presented. The system offers double-sided on-axis heating by a single laser source and zero attenuation of incoming X-rays other than by the high-pressure environment. A description of the system, which has been tested for pressures above 100 GPa and temperatures up to 3000 K, is given. The XES spectra of laser-heated Mg 0.67 Fe 0.33 O demonstrate the potential to map the iron spin state in the pressure–temperature range of the Earth's lower mantle, and the NIS spectra of laser-heated FeSi give access to the sound velocity of this candidate of a phase inside the Earth's core. This portable system represents one of the few bridges across the gap between laser heating and high-resolution X-ray spectroscopies with signal collection near 90°.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Subaru High-z Exploration of Low-Luminosity Quasars (SHELLQs) – XV. Constraining the cosmic reionization at 5.5 < z < 7

ABSTRACT Revealing the cosmic hydrogen reionization history is one of the main goals of the modern cosmology. z > 5 quasars (QSOs) have been used as back-lights to investigate the evolution of the intervening intergalactic medium (IGM) during the cosmic reionization since their first discovery. However, due to the small population of luminous QSOs (∼130 QSOs known to date), a tight constraint on the reionization history has not yet been placed. In this work, we aim to tighten the constraint using the 93 QSOs (5.5 < z < 7.1) recently discovered in the Subaru High-z Exploration of Low-Luminosity Quasars (SHELLQS) project. This is the largest QSO sample used to constrain the epoch of reionization. We measure the mean IGM Ly α transmission and the QSO near-zone size using the UV spectra of these QSOs. The mean IGM Ly α transmission rises above zero at z ≲ 6, indicating the end of the reionization. The near-zone sizes of the SHELLQs QSOs are consistent with sizes spanned by QSOs of lifetime tq ∼ 1–100 Myr in simulations. Due to the scatter created by the low signal-to-noise spectra and large Ly α redshift uncertainty, we cannot conclude whether the redshift evolution of the near-zone size is affected by the reionization effect.

Lu, Ting-Yi (ORCID:0000000249656524)↗
DOE OSTI2022

Freeze-in, glaciation, and UV sensitivity from light mediators

Dark matter (DM) freeze-in through a light mediator is an appealing model with excellent detection prospects at current and future experiments. Light mediator freeze-in is UV-insensitive insofar as most DM is produced at late times, and thus the DM abundance does not depend on the unknown early evolution of our universe. However the final DM yield retains a dependence on the initial DM population, which is usually assumed to be exactly zero. We point out that in models with light mediators, the final DM yield will also depend on the initial conditions assumed for the light mediator population. We describe a class of scenarios we call “glaciation” where DM freezing in from the SM encounters a pre-existing thermal bath of mediators, and study the dependence of the final DM yield on the initial temperature of this dark radiation bath. To compute DM scattering rates in this cosmology, we derive for the first time an exact integral expression for the Boltzmann collision term describing interactions between two species at different temperatures. We quantify the dependence of the DM yield on the initial dark temperature and find that it can be sizeable in regions near the traditional (zero initial abundance) freeze-in curve. We generalize the freeze-in curve to a glaciation band, which can extend as much as an order of magnitude below the traditional freeze-in direct detection target, and point out that the DM phase space distribution as well as the yield can be strongly dependent on initial conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Phase diagram and spectroscopic signatures of a supersolid in the quantum ising magnet K 2 Co(SeO 3 ) 2

Supersolid phases are quantum-entangled states of matter exhibiting the dual characteristics of superfluidity and solidity. Theory predicts that hard-core bosons on a triangular lattice can form such phases at half filling and near complete filling. Leveraging an exact mapping between bosons and spin-$\frac{1}{2}$ degrees of freedom, here we show that these phases are realized in the triangular-lattice antiferromagnet K 2 Co(SeO 3 ) 2 . At zero field, neutron diffraction reveals the development of quasi-two-dimensional $\sqrt3$ x $\sqrt3$ magnetic order with Z 3 translational symmetry breaking (solidity), though with reduced amplitude indicating strong quantum fluctuations. These fluctuations manifest as equidistant bands of continuum neutron scattering, where the lowest-energy mode is gapless at K ($\frac{1}{3}$ $\frac{1}{3}$), consistent with broken U(1) spin rotational symmetry (superfluidity). For c-axis-oriented magnetic fields near saturation, we find a second phase consistent with a high-field supersolid. These two supersolids are separated by a pronounced 1/3 magnetization plateau phase that supports coherent spin waves, from which we determine the underlying spin Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Emergent normal fluid in the superconducting ground state of overdoped cuprates

The microscopic mechanism for the disappearance of superconductivity in overdoped cuprates is still under heated debate. Here we use scanning tunneling spectroscopy to investigate the evolution of quasiparticle interference phenomenon in Bi 2 Sr 2 CuO 6+δ over a wide range of hole densities. We find that when the system enters the overdoped regime, a peculiar quasiparticle interference wavevector with arc-like pattern starts to emerge even at zero bias, and its intensity grows with increasing doping level. Its energy dispersion is incompatible with the octet model for d-wave superconductivity, but is highly consistent with the scattering interference of gapless normal carriers. The gapless quasiparticles are mainly located near the antinodes and are independent of temperature, consistent with the disorder scattering mechanism. We propose that a branch of normal fluid emerges from the pair-breaking scattering between flat antinodal bands in the quantum ground state, which is the primary cause for the reduction of superfluid density and suppression of superconductivity in overdoped cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rapid evolution of aerosol particles and their optical properties downwind of wildfires in the western US

Abstract. During the first phase of the Biomass Burn Operational Project (BBOP) field campaign, conducted in the Pacific Northwest, the DOE G-1 aircraft was used to follow the time evolution of wildfire smoke from near the point of emission to locations 2–3.5 h downwind. In nine flights we made repeated transects of wildfire plumes at varying downwind distances and could thereby follow the plume's time evolution. On average there was little change in dilution-normalized aerosol mass concentration as a function of downwind distance. This consistency hides a dynamic system in which primary aerosol particles are evaporating and secondary ones condensing. Organic aerosol is oxidized as a result. On all transects more than 90 % of aerosol is organic. In freshly emitted smoke aerosol, NH4+ is approximately equivalent to NO3. After 2 h of daytime aging, NH4+ increased and is approximately equivalent to the sum of Cl, SO42, and NO3. Particle size increased with downwind distance, causing particles to be more efficient scatters. Averaged over nine flights, mass scattering efficiency (MSE) increased in ∼ 2 h by 56 % and doubled in one flight. Mechanisms for redistributing mass from small to large particles are discussed. Coagulation is effective at moving aerosol from the Aitken to accumulation modes but yields only a minor increase in MSE. As absorption remained nearly constant with age, the time evolution of single scatter albedo was controlled by age-dependent scattering. Near-fire aerosol had a single scatter albedo (SSA) of 0.8–0.9. After 1 to 2 h of aging SSAs were typically 0.9 and greater. Assuming global-average surface and atmospheric conditions, the observed age dependence in SSA would change the direct radiative effect of a wildfire plume from near zero near the fire to a cooling effect downwind.

54 ENVIRONMENTAL SCIENCES↗