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DOE OSTI2025

Measurement of turbulent velocity and bounds for thermal diffusivity in laser shock compressed foams by x-ray photon correlation spectroscopy

Experimental benchmarking of transport coefficients under extreme conditions is required for validation of differing theoretical models. To date, measurement of transport properties of dynamically compressed samples remains a challenge with only a limited number of studies able to quantify transport in high pressure and temperature matter. x-ray photon correlation spectroscopy utilizes coherent x-ray sources to measure time correlations of density fluctuations, thus providing measurements of length and timescale-dependent transport properties. Here, we present a first-of-a-kind experiment to conduct x-ray photon correlation spectroscopy in laser shock compression experiments. We report measurement of the turbulent velocity in the wake of a laser driven supersonic shock and place an upper bound on thermal diffusivity in a solid density plasma on nanosecond timescales.

High-energy-density plasmas↗

NASA NTRS1974

Experimental evaluation of fluctuating density and radiated noise from a high-temperature jet

An experimental investigation has been conducted to characterize the fluctuating density within a high temperature (1100 K) subsonic jet and to characterize the noise radiated to the surroundings. Cross correlations obtained by introducing time delay to the signals detected from spatially separated crossed laser beams set up as a schlieren system were used to determine radial and axial distributions of the convection velocity of the moving noise sources (eddies). In addition, the autocorrelation of the fluctuating density was evaluated in the moving frame of reference of the eddies. Also, the autocorrelation of the radiated noise in the moving reference frame was evaluated from cross correlations by introducing time delay to the signals detected by spatially separated pairs of microphones. The radiated noise results are compared with Lighthill's theory and with the data of Lush. Radial distributions of the mean velocity were obtained from measurements of the stagnation temperature, and stagnation and static pressures with the use of probes.

Massier, P. F.↗

DOE OSTI2023

Record high room temperature resistance switching in ferroelectric-gated Mott transistors unlocked by interfacial charge engineering

Abstract The superior size and power scaling potential of ferroelectric-gated Mott transistors makes them promising building blocks for developing energy-efficient memory and logic applications in the post-Moore’s Law era. The close to metallic carrier density in the Mott channel, however, imposes the bottleneck for achieving substantial field effect modulation via a solid-state gate. Previous studies have focused on optimizing the thickness, charge mobility, and carrier density of single-layer correlated channels, which have only led to moderate resistance switching at room temperature. Here, we report a record high nonvolatile resistance switching ratio of 38,440% at 300 K in a prototype Mott transistor consisting of a ferroelectric PbZr 0.2 Ti 0.8 O 3 gate and an R NiO 3 ( R : rare earth)/La 0.67 Sr 0.33 MnO 3 composite channel. The ultrathin La 0.67 Sr 0.33 MnO 3 buffer layer not only tailors the carrier density profile in R NiO 3 through interfacial charge transfer, as corroborated by first-principles calculations, but also provides an extended screening layer that reduces the depolarization effect in the ferroelectric gate. Our study points to an effective material strategy for the functional design of complex oxide heterointerfaces that harnesses the competing roles of charge in field effect screening and ferroelectric depolarization effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Phosphate‐functionalized Zirconium Metal–Organic Frameworks for Enhancing Lithium–Sulfur Battery Cycling

Abstract Lithium–sulfur batteries are promising candidates for next‐generation energy storage devices due to their outstanding theoretical energy density. However, they suffer from low sulfur utilization and poor cyclability, greatly limiting their practical implementation. Herein, we adopted a phosphate‐functionalized zirconium metal–organic framework (Zr‐MOF) as a sulfur host. With their porous structure, remarkable electrochemical stability, and synthetic versatility, Zr‐MOFs present great potential in preventing soluble polysulfides from leaching. Phosphate groups were introduced to the framework post‐synthetically since they have shown a strong affinity towards lithium polysulfides and an ability to facilitate Li ion transport. The successful incorporation of phosphate in MOF‐808 was demonstrated by a series of techniques including infrared spectroscopy, solid‐state nuclear magnetic resonance spectroscopy, and X‐ray pair distribution function analysis. When employed in batteries, phosphate‐functionalized Zr‐MOF (MOF‐808‐PO4) exhibits significantly enhanced sulfur utilization and ion diffusion compared to the parent framework, leading to higher capacity and rate capability. The improved capacity retention and inhibited self‐discharge rate also demonstrate effective polysulfide encapsulation utilizing MOF‐808‐PO4. Furthermore, we explored their potential towards high‐density batteries by examining the cycling performance at various sulfur loadings. Our approach to correlate structure with function using hybrid inorganic–organic materials offers new chemical design strategies for advancing battery materials.

Liu, Bingqian↗

DOE OSTI2022

Development of a silicon carbide ceramic based counter-flow heat exchanger by binder jetting and liquid silicon infiltration for concentrating solar power

A silicon carbide ceramic counter-flow heat exchanger with integrated headers was printed by binder jetting additive manufacturing process. Multiple phenolic binder infiltration cycles (3 or 5) followed by pyrolysis were conducted to increase the net carbon content of the printed SiC specimens. Subsequently, to attain full densification, silicon melt infiltration was used. The microstructure and mechanical properties were comprehensively characterized on the densified material. The chemical compositions and visual distribution of the various regions in the specimens were determined via scanning electron microscopy, while X-ray diffraction and synchrotron µ-computed tomography were used to provide a quantitative assessment of the volume fractions of the identified phase regions. Microhardness measurements showed dependence on the local microstructure. The fracture strength of the material was correlated with the specimen density and agreed with the reported values in the literature. High-temperature exposure at 750 °C for up to 200h did not degrade the strength for the specimens with three phenolic-binder infiltrations; however, the strengths degraded for ones with five phenolic-binder infiltrations. The associated fracture toughnesses of the specimens were ~3.4 MPam 1/2 at room temperature and 750°C, and the thermal conductivities varied from >150 W/mK at room temperature to ~45 W/mK at 750°C. Hence, this study validated the use of the binder-jetting printed SiC ceramic materials for high-temperature heat exchanges. Lastly, we also present in this work the first successful fabrication of a binder-jetting printed one-piece dense SiC ceramic heat exchanger body with unblocked channels that can be used for the flow of heat transfer fluids.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Study of charged particle production at high p T using event topology in pp, p–Pb and Pb–Pb collisions at $\sqrt{s_{NN}}=5.02$ TeV

This letter reports measurements which characterize the underlying event associated with hard scatterings at mid-pseudorapidity (|$η$| < 0.8) in pp, p–Pb and Pb–Pb collisions at centre-of-mass energy per nucleon pair, $\sqrt{s_{NN}}=5.02$ TeV. The measurements are performed with ALICE at the LHC. Different multiplicity classes are defined based on the event activity measured at forward rapidities. The hard scatterings are identified by the leading particle defined as the charged particle with the largest transverse momentum ($p_{T}$) in the collision and having 8 < $p_{T}$ < 15 GeV/c. The $p_{T}$ spectra of associated particles (0.5 < $p_{T}$ < 6 GeV/c) are measured in different azimuthal regions defined with respect to the leading particle direction: toward, transverse, and away. The associated charged particle yields in the transverse region are subtracted from those of the away and toward regions. The remaining jet-like yields are reported as a function of the multiplicity measured in the transverse region. The measurements show a suppression of the jet-like yield in the away region and an enhancement of high-$p_{T}$ associated particles in the toward region in central Pb–Pb collisions, as compared to minimum-bias pp collisions. These observations are consistent with previous measurements that used two-particle correlations, and with an interpretation in terms of parton energy loss in a high-density quark gluon plasma. These yield modifications vanish in peripheral Pb–Pb collisions and are not observed in either high-multiplicity pp or p–Pb collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

ExchCXX v0.1.0

ExchCXX is a modern C++ library for the evaluation of exchange-correlation (XC) functionals required for density functional theory (DFT) calculations. In addition to providing high-level wrappers for the ubiquitous Libxc library for the CPU evaluation of XC functionals, ExchCXX also provides locally developed implementations of a small subset of XC functionals which may be evaluated either on the host (CPU) or device (GPU, FPGA, etc).

Williams-Young, David↗

DOE OSTI2021

Sea Surface Salinity Reemergence in an Updated North Atlantic In Situ Salinity Dataset

Monthly sea surface salinity (SSS) fields are constructed from observations, using objective mapping on a 1° x 1° grid in the Atlantic between 30°S and 50°N in the 1970-2016 period in an update of the dataset of Reverdin et al. Data coverage is heterogeneous, with increased density in 2002 when Argo floats become available, high density along Voluntary Observing Ship lines, and low density south of 10°S. Using lag correlation, the seasonal reemergence of SSS anomalies is investigated between 20° and 50°N in 5° x 5° boxes during the 1993-2016 period, both locally and remotely following the displacements of the deep mixed-layer waters estimated from virtual float trajectories derived from the daily AVISO surface geostrophic currents. Although SSS data are noisy, local SSS reemergence is detected in about half of the boxes, notably in the northeast and southeast, while little reemergence is seen in the central and part of the eastern subtropical gyre. In the same period, sea surface temperature (SST) reemergence is found only slightly more frequently, reflecting the short data duration. However, taking geostrophic advection into account degrades the detection of remote SSS and even SST reemergence. When anomalies are averaged over broader areas, robust evidence of a second and third SSS reemergence peak is found in the northeastern and southeastern parts of the domain, indicating long cold-season persistence of large-scale SSS anomalies, while only a first SST reemergence is seen. Finally, an oceanic reanalysis is used to confirm that the correlation analysis indeed reflects the reemergence of subsurface salinity anomalies.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1972

Satellite Aerodynamics and Density Determination from Satellite Dynamic Response

The aerodynamic drag and lift properties of a satellite are first expressed as a function of two parameters associated with gas-surface interaction at the satellite surface. The dynamic response of the satellite as it passes through the atmosphere is then expressed as a function of the two gas-surface interaction parameters, the atmospheric density, the satellite velocity, and the satellite orientation to the high speed flow. By proper correlation of the observed dynamic response with the changing angle of attack of the satellite, it is found that the two unknown gas-surface interaction parameters can be determined. Once the gas-surface interaction parameters are known, the aerodynamic properties of the satellite at all angles of attack are also determined.

Karr, G. R.↗

NASA NTRS2001

Atomic Oxygen Abundance in Molecular Clouds: Absorption Toward Sagittarius B2

We have obtained high-resolution (approximately 35 km/s) spectra toward the molecular cloud Sgr B2 at 63 micrometers, the wavelength of the ground-state fine-structure line of atomic oxygen (O(I)), using the ISO-LWS instrument. Four separate velocity components are seen in the deconvolved spectrum, in absorption against the dust continuum emission of Sgr B2. Three of these components, corresponding to foreground clouds, are used to study the O(I) content of the cool molecular gas along the line of sight. In principle, the atomic oxygen that produces a particular velocity component could exist in any, or all, of three physically distinct regions: inside a dense molecular cloud, in the UV illuminated surface layer (PDR) of a cloud, and in an atomic (H(I)) gas halo. For each of the three foreground clouds, we estimate, and subtract from the observed O(I) column density, the oxygen content of the H(I) halo gas, by scaling from a published high-resolution 21 cm spectrum. We find that the remaining O(I) column density is correlated with the observed (13)CO column density. From the slope of this correlation, an average [O(I)]/[(13)CO] ratio of 270 +/- 120 (3-sigma) is derived, which corresponds to [O(I)]/[(13)CO] = 9 for a CO to (13)CO abundance ratio of 30. Assuming a (13)CO abundance of 1x10(exp -6) with respect to H nuclei, we derive an atomic oxygen abundance of 2.7x10(exp -4) in the dense gas phase, corresponding to a 15% oxygen depletion compared to the diffuse ISM in our Galactic neighborhood. The presence of multiple, spectrally resolved velocity components in the Sgr B2 absorption spectrum allows, for the first time, a direct determination of the PDR contribution to the O(I) column density. The PDR regions should contain O(I) but not (13)CO, and would thus be expected to produce an offset in the O(I)-(13)CO correlation. Our data do not show such an offset, suggesting that within our beam O(I) is spatially coexistent with the molecular gas, as traced by (13)CO. This may be a result of the inhomogeneous nature of the clouds.

Lis, D. C.↗

NASA NTRS1996

Spectra of High-Ionization Seyfert 1 Galaxies: Implications for the Narrow-Line Region

We present line profiles and profile parameters for the Narrow-Line Regions (NLRs) of six Seyfert 1 galaxies with high-ionization lines: MCG 8-11-11, Mrk 79, Mrk 704, Mrk 841, NGC 4151, and NGC 5548. The sample was chosen primarily with the goal of obtaining high-quality [Fe VII] lambda6087 and, when possible, [Fe X] lambda6374 profiles to determine if these lines are more likely formed in a physically distinct 'coronal line region' or are formed throughout the NLR along with lines of lower critical density (n(sub cr)) and/or Ionization Potential (IP). We discuss correlations of velocity shift and width with n(sub cr) and IP. In some objects, lines of high IP and/or n(sub cr) are systematically broader than those of low IP/n(sub cr). Of particular interest, however, are objects that show no correlations of line width with either IP or n(sub cr). In these objects, lines of high and low IP/n(sub cr), are remarkably similar, which is difficult to reconcile with the classical picture of the NLR, in which lines of high and low IP/n(sub cr) are formed in physically distinct regions. We argue for similar spatial extents for the flux in lines with similar profiles. Here, as well as in a modeling-oriented companion paper, we develop further an idea suggested by Moore & Cohen that objects that do and do not show line width correlations with IP/n(sub cr) can both be explained in terms of a single NLR model with only a small difference in the cloud column density distinguishing the two types of object. Overall, our objects do not show correlations between the Full Width at Half-Maximum (FWHM) and IP and/or n(sub cr). The width must be defined by a parameter that is sensitive to extended profile wings in order for the correlations to result. We present models in which FWHM correlations with IP and/or n(sub cr) result only after simulating the lower spectral resolution used in previous observational studies. The models that simulate the higher spectral resolution of our observational study produce line width correlations only if the width is defined by a parameter that is more sensitive to extended profile wings than is the FWHM. Our sample of six objects is in effect augmented by incorporating the larger sample (16 objects) of Veilleux into some of our discussion. This paper focuses on new interpretations of NLR emission-line spectra and line profiles that stem directly from the observations. Paper 2 focuses on modeling and complements this paper by illustrating explicitly the effects that spatial variations in electron density, ionization parameter, and column density have on model profiles. By comparing model profiles with the observed profiles presented here, as well as with those presented by Veilleux, Paper 2 yields insight into how the electron density, ionization parameter, and column density likely vary throughout the NLR.

Moore, David↗

DOE OSTI2025

Mortality correlates with tree functional traits across a wood density gradient in the Central Amazon

Introduction: Understanding the mechanisms of tree mortality in tropical ecosystems remains challenging, in part due to the high diversity of tree species and the inherently stochastic nature of mortality. Plant functional traits offer a mechanistic link between plant physiology and performance, yet their ability to predict growth and mortality remains poorly understood. Given recent increases in tree mortality rates in the Amazon forest following extreme drought and wind events, we tested if lower wood density and acquisitive plant functional traits were associated with increased growth and mortality for common co-occurring trees in the Central Amazon. Methods: Seventeen trees of different species with similar sizes but a range in wood density (WD) and wood traits were felled, then assessed for 27 different individual functional parameters, including whole tree architecture, stem xylem anatomical and hydraulic traits and leaf traits. Traits of the individual trees were related to stand-level growth and mortality rates collected periodically over 30 years from nearby permanent inventory plots. Results: Higher wood density was associated with smaller leaf size, lower foliar base cations, lower stem water content and sapwood fraction, in agreement with the fast-slow plant economics spectrum. Lower wood density was associated with more acquisitive characteristics with greater hydraulic capacity and foliar nutrient concentrations, correlating with greater growth and mortality rates. Discussion: Our results show that lower wood density is part of a coordinated suite of traits linked to high resource acquisition, fast growth, and increased mortality risk, providing a functional framework for predicting species performance and forest vulnerability under future climate stress.

demographics↗

DOE OSTI2023

From Inside Out: How the Buried Interface, Shell Defects, and Surface Chemistry Conspire to Determine Optical Performance in Nonblinking Giant Quantum Dots

“Giant” or core/thick‐shell quantum dots (gQDs) are an important class of solid‐state quantum emitter characterized by strongly suppressed blinking and photobleaching under ambient conditions, and reduced nonradiative Auger processes. Together, these qualities provide distinguishing and useful functionality as single‐ and ensemble‐photon sources. For many applications, operation at elevated temperatures and under intense photon flux is desired, but performance is strongly dependent on the synthetic method employed for thick‐shell growth. Here, a comprehensive analysis of gQD structural properties “from the inside out” as a function of shell‐growth method is reported: successive ionic layer adsorption and reaction (SILAR) and high‐temperature continuous injection (HT‐CI), or sequential combinations of the two. Key correlations across synthesis methods, structural features (interfacial alloying, stacking‐fault density and surface‐ligand identity), and performance metrics (quantum yield, single‐gQD photoluminescence under thermal/photo stress, charging behavior and quantum‐optical properties) are identified. Surprisingly, it is found that interfacial alloying is the strongest indicator of gQD stability under stress, but this parameter is not the determining factor for Auger suppression. Furthermore, quantum yield is strongly influenced by surface chemistry and can approach unity even in the case of high shell‐defect density, while introduction of zinc‐blende stacking faults increases the likelihood that a gQD exhibits charged‐state emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Micro-tearing mode dominated electron heat transport in DIII-D H-mode pedestal

Abstract A new, comprehensive set of evidence reveals that Micro-Tearing Modes (MTMs) dominate pedestal electron heat transport in an H-mode experiment in the DIII-D tokamak. The experiment investigates the role of MTMs by scanning pedestal collisionality, a main drive of MTM instability, from 0.43 to 0.84 on the pedestal top. Broadband (150–800 kHz) magnetic and density fluctuations originating from the pedestal gradient region and highly consistent with MTMs are observed, with amplitude increasing during the scan. The higher magnetic fluctuation amplitude correlates with a lower pedestal electron temperature gradient, implying MTMs may regulate the pedestal electron heat transport. The collisionality scan results in profile and transport changes consistent with predicted transport capability of MTMs: (1) experimentally-determined electron heat diffusivity increases ∼40% at the location where the broadband density fluctuations peak; (2) ion heat diffusivity has less increase (<20%); and (3) a locally flattened region in the electron temperature pedestal is observed at high collisionality. A local, linear gyrokinetic simulation finds MTMs as the most unstable mode in the pedestal gradient region. In addition, local, nonlinear simulations suggest MTMs can dominate and drive experimentally-relevant, megawatt-level electron heat flux. This result establishes MTMs as an effective transport mechanism in the H-mode pedestal, in particular at high collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Unraveling electronic correlations in warm dense quantum plasmas

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment with a very high level of consistency between independent observations without the need for any empirical input parameters. Our results call into question previously used chemical models, with important implications for the interpretation of scattering experiments and radiation hydrodynamics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. In this study we investigate the electronic structure of ZrSiSe, by combining time- and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model ( DFT + U + V ) and by time-dependent DFT + U + V . We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interaction. Our findings demonstrate an all-optical method for engineering the band structure of a quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Interplay of broken symmetry and delocalized excitations in the insulating state of 1 T –Ta⁢S 2

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5⁢d transition-metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition, with insulating behavior usually resulting from their coupling with magnetic ordering and/or structural distortions. 1⁢T–Ta⁢S 2 is a prototypical example of such correlated insulating behavior, with a high-symmetry metallic phase transforming into a distorted, charge-density wave (CDW) insulating state at low temperatures. The nature of the insulating phase as well as the existence and relevance of the localized electron physics remains debated. We resolve this standing controversy in 1⁢T–Ta⁢S 2 combining resonant inelastic x-ray spectroscopy and first-principles calculations. We observe five electronic excitations arising from the interband transitions of the Ta 5d orbitals and the S 3⁢p ligand state, with none of the excitations on the order of the Mott gap. These excitations cannot be explained within the framework of standard multiplet calculations that assume a localized wave function, but instead, are captured by a band-theory framework accounting for the low symmetry of the crystal field in the CDW state. Our findings suggest that the electronic properties of 1T–Ta⁢S 2 are dominated in the visible by both plasmonic quasiparticles and interband transitions, with no resonance associated with a putative Mott transition observed in the 0–3 eV energy range. Finally, our discovery provides insights into the electron localization and the Mott vs band-insulator debate in 1T–Ta⁢S 2 and other transition-metal materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1975

Global exospheric temperatures and densities under active solar conditions

Temperatures measured by the OGO-6 satellite using the 6300 A airglow spectrum are compared with temperatures derived from total densities and N2 densities. It is shown that while the variation of the total densities with latitude and magnetic activity agree well with values used for CIRA (1972), the temperature behavior is very different. While the temperatures derived from the N2 density were in much better agreement there were several important differences which radically affect the pressure gradients. The variation of temperature with magnetic activity indicated a seasonal and local time effect and also a latitude and delay time variation different from previous density derived temperatures. A new magnetic index is proposed that is better correlated with the observed temperatures. The temperature variations at high latitudes were examined for three levels of magnetic activity for both solstices and equinox conditions. A temperature maximum in the pre-midnight sector and a minimum in the noon sector were noted and seasonal and geomagnetic time and latitude effects discussed. Neutral temperature, density, pressure and boundary oxygen variations for the great storm of March 8, 1970 are presented.

Wydra, B. J.↗