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DOE OSTI2025

Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scattering caused by defects such as domain walls, grain boundaries, and pores. Here, we report the successful fabrication of transparent ferroelectric ceramics through innovative chemical composition design and an advanced two-step sintering process in the La-doped Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 system. The optical transparency, which is near the theoretical upper limit, can be attributed to the wide band gap and the minimization of light scattering of defects. By minimizing porosity and engineering grain/domain sizes to differ significantly from the wavelengths of visible light, we suppress scattering, achieving optical transparency near the theoretical upper limit. Strikingly, these ceramics exhibit an ultrahigh linear EO coefficient of ∼1417 pm/V, over 65 times greater than that of LiNbO 3 single crystals, the current industry standard. We attribute this exceptional performance to dynamic atomistic polar structures within switchable, thermally stable domains, which enhance electronic polarization sensitivity. This mechanism is corroborated by dielectric spectroscopy, high-resolution transmission electron microscopy and simulation. Our findings offer insights into the design of cost-effective transparent materials with exceptional EO properties, paving the way for next-generation electro-optical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Demonstration of an AI-driven workflow for dynamic x-ray spectroscopy

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be time-consuming. While adaptive sampling methods exist for efficiently collecting spectroscopic data, they often lack domain-specific knowledge about the structure of XANES spectra. Here we demonstrate a knowledge-injected Bayesian optimization approach for adaptive XANES data collection that incorporates understanding of spectral features like absorption edges and pre-edge peaks. We show this method accurately reconstructs the absorption edge of XANES spectra using only 15–20% of the measurement points typically needed for conventional sampling, while maintaining the ability to determine the x-ray energy of the sharp peak after the absorption edge with errors less than 0.03 eV, the absorption edge with errors less than 0.1 eV; and overall root-mean-square errors less than 0.005 compared to traditionally sampled spectra. Our experiments on battery materials and catalysts demonstrate the method’s effectiveness for both static and dynamic XANES measurements, improving data collection efficiency and enabling better time resolution for tracking chemical changes. This approach advances the degree of automation in XANES experiments, reducing the common errors of under- or over-sampling points near the absorption edge and enabling dynamic experiments that require high temporal resolution or limited measurement time.

Bayesian optimization↗

DOE OSTI2021

Compression-rate dependence of pressure-induced phase transitions in Bi

Abstract It is qualitatively well known that kinetics related to nucleation and growth can shift apparent phase boundaries from their equilibrium value. In this work, we have measured this effect in Bi using time-resolved X-ray diffraction with unprecedented 0.25 ms time resolution, accurately determining phase transition pressures at compression rates spanning five orders of magnitude (10 –2 –10 3 GPa/s) using the dynamic diamond anvil cell. An over-pressurization of the Bi-III/Bi-V phase boundary is observed at fast compression rates for different sample types and stress states, and the largest over-pressurization that is observed is ΔP = 2.5 GPa. The work presented here paves the way for future studies of transition kinetics at previously inaccessible compression rates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Optimizing the shape of photometric redshift distributions with clustering cross-correlations

We present an optimization method for the assignment of photometric galaxies to a chosen set of redshift bins. This is achieved by combining simulated annealing, an optimization algorithm inspired by solid-state physics, with an unsupervised machine learning method, a self-organizing map (SOM) of the observed colours of galaxies. Starting with a sample of galaxies that is divided into redshift bins based on a photometric redshift point estimate, the simulated annealing algorithm repeatedly reassigns SOM-selected subsamples of galaxies, which are close in colour, to alternative redshift bins. We optimize the clustering cross-correlation signal between photometric galaxies and a reference sample of galaxies with well-calibrated redshifts. Depending on the effect on the clustering signal, the reassignment is either accepted or rejected. By dynamically increasing the resolution of the SOM, the algorithm eventually converges to a solution that minimizes the number of mismatched galaxies in each tomographic redshift bin and thus improves the compactness of their corresponding redshift distribution. This method is demonstrated on the synthetic Legacy Survey of Space and Time cosmoDC2 catalogue. We find a significant decrease in the fraction of catastrophic outliers in the redshift distribution in all tomographic bins, most notably in the highest redshift bin with a decrease in the outlier fraction from 57 percent to 16 percent.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

WRF Modelling of Deep Convection and Hail for Wind Power Applications

Deep convection and the related occurrence of hail, intense precipitation and wind gusts represent a hazard to a range of energy infrastructure including wind turbine blades. Wind turbine blade leading edge erosion (LEE) is caused by the impact of falling hydrometeors onto rotating wind turbine blades. It is a major source of wind turbine maintenance costs and energy losses from wind farms. In the United States Southern Great Plains (SGP), where there is widespread wind energy development, deep convection and hail events are common, increasing the potential for precipitation-driven LEE. A 25-day Weather Research and Forecasting (WRF) model simulation conducted at convection-permitting resolution and using a detailed microphysics scheme is carried out for the SGP to evaluate the effectiveness in modelling the wind and precipitation conditions relevant to LEE potential. WRF output for these properties is evaluated using radar observations of precipitation (including hail) and reflectivity, in situ wind speed measurements and wind power generation. This research demonstrates some skill for the primary drivers of LEE. Wind speeds, rainfall rates and precipitation totals show good agreement with observations. Here, the occurrence of precipitation during power producing wind speeds is also shown to exhibit fidelity. Hail events frequently occur during periods when wind turbines are rotating and are especially important to LEE in the SGP. The presence of hail is modelled with a mean proportion correct of 0.77 and an odds ratio 4.55. Further research is needed to demonstrate sufficient model performance to be actionable for the wind energy industry and there is evidence for positive model bias in cloud reflectivity.

17 WIND ENERGY↗

DOE OSTI2021

Breast Cancer Imaging and Characterization

Researchers at Los Alamos National Laboratory are developing a suite of ultrasound-waveform tomography and super-resolution ultrasound imaging technology that, while investigational at this time, may be able to provide significantly improved image resolution and characterization of early-stage cancers in a non-invasive and cost-effective manner. Breast cancer is the most frequently diagnosed cancer in U.S. women. Although current medical imaging technologies have improved, false positive rates for mammograms still range 50-60% after 10 yearly mammograms. This innovative ultrasound-imaging technology is patented and copyright protected. It has great potential to differentiate between cancerous and healthy tissue without the negative side effects of mammography. We are seeking a commercialization partner to license these technologies or participate in a Cooperative Research and Development Agreement (CRADA) to further develop a practical suite of products for commercial purposes, and where applicable seek any necessary FDA authorization of the technology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

The high energy X-ray probe (HEX-P): Galactic PeVatrons, star clusters, superbubbles, microquasar jets, and gamma-ray binaries

HEX-P is a probe-class mission concept that will combine high spatial resolution X-ray imaging (<10" FWHM) and broad spectral coverage (0.2–80 keV) with an effective area far superior to current facilities (including XMM-Newton and NuSTAR) to enable revolutionary new insights into a variety of important astrophysical problems. With the recent discoveries of over 40 ultra-high-energy gamma-ray sources (detected above 100 TeV) and neutrino emission in the Galactic Plane, we have entered a new era of multi-messenger astrophysics facing the exciting reality of Galactic PeVatrons. In the next decade, as more Galactic PeVatrons and TeV gamma-ray sources are expected to be discovered, the identification of their acceleration and emission mechanisms will be the most pressing issue in both particle and high-energy astrophysics. In this paper, along with its companion papers, we will present that HEX-P is uniquely suited to address important problems in various cosmic-ray accelerators, including Galactic PeVatrons, through investigating synchrotron X-ray emission of TeV–PeV electrons produced by both leptonic and hadronic processes. For Galactic PeVatron candidates and other TeV gamma-ray sources, HEX-P can fill in a large gap in the spectral-energy distributions (SEDs) of many objects observed in radio, soft X-rays, and gamma rays, constraining the maximum energies to which electrons can be accelerated, with implications for the nature of the Galactic PeVatrons and their contributions to the spectrum of Galactic cosmic rays beyond the knee at ~3 PeV. In particular, X-ray observation with HEX-P and TeV observation with CTAO will provide the most powerful multi-messenger diagnostics to identify Galactic PeVatrons and explore a variety of astrophysical shock mechanisms. We present simulations of each class of Galactic TeV–PeV sources, demonstrating the power of both the imaging and spectral capabilities of HEX-P to advance our knowledge of Galactic cosmic-ray accelerators. In addition, we discuss HEX-P’s unique and complementary roles to upcoming gamma-ray and neutrino observatories in the 2030s.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The high energy X-ray probe (HEX-P): Galactic PeVatrons, star clusters, superbubbles, microquasar jets, and gamma-ray binaries

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Fabrication of Black Body Grids by Thick Film Printing for Quantitative Neutron Imaging

Neutron imaging offers deep penetration through many high-Z materials while also having high sensitivity to certain low-Z isotopes such as 1H, 6Li, and 10B. This unique combination of properties has made neutron imaging an attractive tool for a wide range of material science and engineering applications. However, measurements made by neutron imaging or tomography are generally qualitative in nature due to the inability of detectors to discriminate between neutrons which have been transmitted through the sample and neutrons which are scattered by the sample or within the detector. Recent works have demonstrated that deploying a grid of small black bodies (BBs) in front of the sample can allow for the scattered neutrons to be measured at the BB locations and subsequently subtracted from the total measured intensity to yield a quantitative transmission measurement. While this method can be very effective, factors such as the scale and composition of the sample, the beam divergence, and the resolution and construction of the detector may require optimization of the grid design to remove all measurement biases within a given experimental setup. Therefore, it is desirable to have a method by which BB grids may be rapidly and inexpensively produced such that they can easily be tailored to specific applications. In this work, we present a method for fabricating BB patterns by thick film printing of Gd2O3 and evaluate the performance with variation in feature size and number of print layers with cold and thermal neutrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Time-resolved probing of laser-induced nanostructuring processes in liquids

Laser synthesis and processing of colloids (LSPC) in liquids has gained widespread applications in producing nanomaterials of different classes of solids. While the technical processes in different cases of ablation, fragmentation or colloidal fusion may look macroscopically different in each application, the underlying fundamental mechanisms are always the same cascade of laser interaction with matter, non-thermal or thermal energy deposition, phase transitions, and the subsequent structure formation processes. Disentangling these mechanisms represents a veritable challenge, as ultrafast and structurally sensitive experimental methods are required. This review presents a discussion of how state-of-the-art experimental protocols using ultrafast lasers and sensitive structural probes, such as electrons or X-rays are able to address this challenge. In particular, it is possible to investigate LSPC on single objects using single probe pulses and avoid accumulation effects in a heterogeneous sample. The presented results capture structure formation with femtosecond and atomic scale resolution. Ultrafast time-resolved probing approaches are key to revealing the transient states and pathways that govern material transformation in LSPC.

X-ray scattering↗

DOE OSTI2024

XRISM Spectroscopy of the Fe Kα Emission Line in the Seyfert Active Galactic Nucleus NGC 4151 Reveals the Disk, Broad-line Region, and Torus

Abstract We present an analysis of the first two XRISM/Resolve spectra of the well-known Seyfert-1.5 active galactic nucleus (AGN) in NGC 4151, obtained in 2023 December. Our work focuses on the nature of the narrow Fe K α emission line at 6.4 keV, the strongest and most common X-ray line observed in AGN. The total line is found to consist of three components. Even the narrowest component of the line is resolved with evident Fe K α ,1 (6.404 keV) and K α ,2 (6.391 keV) contributions in a 2:1 flux ratio, fully consistent with neutral gas with negligible bulk velocity. Subject to the limitations of our models, the narrowest and intermediate-width components are consistent with emission from optically thin gas, suggesting that they arise in a disk atmosphere and/or wind. Modeling the three line components in terms of Keplerian broadening, they are readily associated with (1) the inner wall of the “torus,” (2) the innermost optical “broad-line region” (or “X-ray BLR”), and (3) a region with a radius of r ≃ 100 GM / c 2 that may signal a warp in the accretion disk. Viable alternative explanations of the broadest component include a fast-wind component and/or scattering; however, we find evidence of variability in the narrow Fe K α line complex on timescales consistent with small radii. The best-fit models are statistically superior to simple Voigt functions, but when fit with Voigt profiles the time-averaged lines are consistent with a projected velocity broadening of FWHM = 1600 − 200 + 400 km s − 1 . Overall, the resolution and sensitivity of XRISM show that the narrow Fe K line in AGN is an effective probe of all key parts of the accretion flow, as it is currently understood. We discuss the implications of these findings for our understanding of AGN accretion, future studies with XRISM, and X-ray-based black hole mass measurements.

Audard, Marc (ORCID:000000034721034X)↗

DOE OSTI2020

Turbulent kinetic energy over large offshore wind farms observed and simulated by the mesoscale model WRF (3.8.1)

Abstract. Wind farms affect local weather and microclimates;hence, parameterizations of their effects have been developed for numerical weather prediction models.While most wind farm parameterizations (WFPs) include drag effects of wind farms, models differ on whether or not an additionalturbulent kinetic energy (TKE) source should be included in theseparameterizations to simulate the impact of wind farms on the boundary layer.Therefore, we use aircraft measurements above large offshore wind farms in stable conditions to evaluateWFP choices. Of the three case studies we examine, we find the simulated ambient backgroundflow to agree with observations of temperature stratification and winds. This agreement allows us toexplore the sensitivity of simulated wind farm effects with respect to modeling choicessuch as whether or not to include a TKE source, horizontal resolution, vertical resolutionand advection of TKE. For a stably stratified marine atmospheric boundary layer (MABL), a TKE source and a horizontal resolutionon the order of 5 km or finer are necessary to represent the impact of offshore wind farms on the MABL.Additionally, TKE advection results in excessively reduced TKE over the wind farms, which in turn causesan underestimation of the wind speed deficit above the wind farm. Furthermore, using fine verticalresolution increases the agreement of the simulated wind speed with satellite observations of surface wind speed.

17 WIND ENERGY↗

DOE OSTI2023

Assessing an aqueous flow cell designed for in situ crystal growth under X-ray nanotomography and effects of radiolysis products

Nucleation and growth of minerals has broad implications in the geological, environmental and materials sciences. Recent developments in fast X-ray nanotomography have enabled imaging of crystal growth in solutions in situ with a resolution of tens of nanometres, far surpassing optical microscopy. Here, a low-cost, custom-designed aqueous flow cell dedicated to the study of heterogeneous nucleation and growth of minerals in aqueous environments is shown. To gauge the effects of radiation damage from the imaging process on growth reactions, radiation-induced morphological changes of barite crystals (hundreds of nanometres to ∼1 µm) that were pre-deposited on the wall of the flow cell were investigated. Under flowing solution, minor to major crystal dissolution was observed when the tomography scan frequency was increased from every 30 min to every 5 min (with a 1 min scan duration). The production of reactive radicals from X-ray induced water radiolysis and decrease of pH close to the surface of barite are likely responsible for the observed dissolution. The flow cell shown here can possibly be adopted to study a wide range of other chemical reactions in solutions beyond crystal nucleation and growth where the combination of fast flow and fast scan can be used to mitigate the radiation effects.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The curtailment paradox in the transition to high solar power systems

Not Available

Frew, Bethany↗

DOE OSTI2021

The Solar Curtailment Paradox

This presentation summarizes work recently published in a Joule article, "The Curtailment Paradox in the Transition to High Solar Power Systems." Rising penetrations of variable renewable energy (VRE) in power systems are expected to increase the curtailment of these resources because of oversupply and operational constraints. We evaluate the effect on curtailment from various flexibility approaches, including storage, thermal generator flexibility, operating reserve eligibility rules, transmission constraints, and temporal resolution, by using a highly resolved realistic system. Results reveal two aspects of a curtailment paradox as the system evolves to higher solar penetration levels. First, thermal generator parameters, especially in restricting minimum operating levels and ramp rates, affect VRE curtailment more in mid-PV penetration levels (~25%–40%) but much less at lower (~20%) or higher (~45%) PV penetration levels. Second, although allowing VRE and storage to provide operating reserve results in significant operating costs and curtailment benefits, the price suppression effect from these resources reduces incentives for PV to provide operating reserves with curtailed energy.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2026

Demonstration of tokamak vertical stability control based on non-inductive Faraday-effect polarimetry measurements

Long-pulse or steady-state fusion reactors are envisioned to control vertical stability based on non-inductive measurements, i.e. that do not rely on temporal change of magnetic field. For the first time, vertical stability control using non-inductive Faraday-effect polarimetry measurements has been demonstrated. The Radial Interferometer-Polarimeter system on DIII-D is capable of microsecond resolution and was used to absolutely determine the vertical position of the plasma magnetic axis Z 0 . A vertical stability controller was developed to robustly stabilize diverted plasmas using Faraday-based measurements. The system was able to stabilize against vertical displacement events with growth rates up to 350 s -1 in elongated and elliptical plasma shapes, and instabilities with even higher growth rates are likely to be controllable with further improvements to controller tuning. Tests show that the Faraday-based controller remains effective and is capable of recovering from loss of control even when the plasma vertical position is far from the region where the linear model used to calculate Z 0 is most valid. Faraday control has also been activated during plasma ramp-up, demonstrating the robustness of the technique to larger systematic diagnostic uncertainty at low electron density.

Faraday-effect polarimetry↗

DOE OSTI2023

Improving snow albedo modeling in the E3SM land model (version 2.0) and assessing its impacts on snow and surface fluxes over the Tibetan Plateau

With the highest albedo of the land surface, snow plays a vital role in Earth's surface energy budget and water cycle. Snow albedo is primarily controlled by snow grain properties (e.g., size and shape) and light-absorbing particles (LAPs) such as black carbon (BC) and dust. The mixing state of LAPs in snow also has impacts on LAP-induced snow albedo reduction and surface radiative forcing (RF). However, most land surface models assume that snow grain shape is spherical and LAPs are externally mixed with the snow grains. This study improves the snow radiative transfer model in the Energy Exascale Earth System Model version 2.0 (E3SM v2.0) Land Model (ELM v2.0) by considering non-spherical snow grain shapes (i.e., spheroid, hexagonal plate, and Koch snowflake) and internal mixing of dust–snow, and it systematically evaluates the impacts on the surface energy budget and water cycle over the Tibetan Plateau (TP). A series of ELM simulations with different treatments of snow grain shape, mixing state of BC–snow and dust–snow, and sub-grid topographic effects (TOP) on solar radiation are performed. Compared with two remote sensing snow products derived from the Moderate Resolution Imaging Spectroradiometer, the control ELM simulation (ELM_Control) with the default configurations of spherical snow grain shape, internal mixing of BC–snow, external mixing of dust–snow, and without TOP as well as the ELM simulation with new model features (ELM_New) can both capture the overall snow distribution reasonably. Additionally, ELM_New overall shows smaller biases in snow cover fraction than ELM_Control in spring when snowmelt is important for water management. The estimated LAP-induced RF in ELM_New ranges from 0 to 19.3 W m -2 with the area-weighted average value of 1.5 W m -2 that is comparable to the reported values in existing studies. The Koch snowflake shape, among other non-spherical shapes, shows the largest difference from the spherical shape in spring when snow processes related to the surface energy budget and water cycle have high importance. The impacts of the mixing state of LAP in snow are smaller than the shape effects and depend on snow grain shape. Compared to external mixing, internal mixing of LAP–snow can lead to larger snow albedo reduction and snowmelt, which further affect the surface energy budget and water cycle. The individual contributions of non-spherical snow shape, mixing state of LAP–snow, and local topography impacts on the snow and surface fluxes have different signs and magnitudes, and their combined effects may be negative or positive due to complex and nonlinear interactions among the factors. Overall, the changes in net solar radiation in spring due to individual and combined effects range from -28.6 to 16.9 W m -2 and -29.7 to 12.2 W m -2 , respectively. This study advances understanding of the role of snow grain shape and mixing state of LAP–snow in land surface processes and offers guidance for improving snow simulations and RF estimates in Earth system models under climate change.

58 GEOSCIENCES↗

DOE OSTI2021

Advanced inorganic halide ceramic scintillators

Research in ceramic scintillators has steadily progressed alongside the research in bulk single crystal scintillator growth. As interest in faster scintillation material production with lower cost increases, more research on scintillating ceramics is needed. Research targeting optimization of optically transparent ceramics that can rival bulk-grown crystals grown may lower cost, increase yield, increase volume, and improve energy resolution in applications and systems currently using sodium iodide and alike. Ceramic scintillators that are dense (>5 g/cm 3 ), have high effective Z (>60), are bright (>40,000 photons/MeV), and are not sensitive to moisture as well as those that can be handled without protection are desired. Ultra-fast ceramic materials are also of interest. This paper presents an equipment design and technique to produce inorganic halide ceramic scintillators Cs 2 HfCl 6 (CHC) and Tl 2 HfCl 6 (THC). Improvements and optimization of CHC and THC ceramic scintillator fabrication are gauged by monitoring the energy resolution and peak position of 137 Cs full energy peak at 662 keV. With a 1-inch diameter CHC ceramic scintillator, energy resolution of 5.4% (FWHM) and light yield of 20,700 ph/MeV are achieved, while with a 16-mm diameter THC ceramic scintillator, energy resolution of 5.1% (FWHM) and light yield of 27,800 ph/MeV are achieved. Decay times of 0.6 μs (21%) and 3.0 μs (79%) are measured for CHC and 0.3 μs (13%) and 1.0 μs (87%) for THC. Here, both ceramic CHC and THC scintillators have similarly good proportionality data when compared to their single crystal counterparts.

36 MATERIALS SCIENCE↗