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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Hanford Lead Canister Collaboration

The Hanford Site, Management of the Cesium and Strontium Capsules (MCSC) Project is preparing to place cesium and strontium material into dry storage using stainless steel canisters that are housed inside vertical concrete casks. Part of the site’s aging management program is to use a spare canister system as a leading indicator canister to provide advance warning for signs of chloride induced stress corrosion cracking (CISCC) or any other kind of canister degradation that might take place over the system’s 300-year design life. The Hanford Lead Canister (HLC) will use electric heaters to simulate the decay heat of cesium and strontium to ensure the HLC simulates the environment and conditions the capsule-loaded systems will experience. In addition to being part of the site’s aging management program, the HLC is being made available for research and development that advances the industry regarding canister mitigation and repair (M&R). The HLC system closely resembles current spent nuclear fuel (SNF) dry storage systems, making the HLC useful for demonstrating technologies or performing research that is relevant to SNF canisters . Several organizations are collaborating to prepare the HLC, along with technical strategy, to perform the needed research and development activities, to include the Pacific Northwest National Laboratory (PNNL), Central Plateau Cleanup Company (CPCCo), and the Electric Power Research Institute (EPRI). In one example of this collaborative research, EPRI is planning to use the HLC to demonstrate in-situ M&R technologies under controlled conditions before the HLC is deployed at Hanford. There is a period of several years when the HLC will be available for canister M&R activity before it is deployed. This paper describes the development of the HLC, its role in the Hanford site’s MCSC Project aging management program, and some of the research activities that are planned for the HLC.

Klymyshyn, Nicholas A.↗
DOE OSTI2021

On-device lead absorbing tapes for sustainable perovskite solar cells

Perovskite solar cells are a promising technology that could facilitate and accelerate the energy transition to a sustainable future. However, the toxicity of Pb remains one of the obstacles impeding their commercialization. Here we apply on-device tapes to absorb leaked lead from damaged devices. Furthermore, our chemical approach can capture over 99.9% of leakage without compromising the performance and operation.

14 SOLAR ENERGY↗
DOE OSTI2026

Commissioning of the large-scale lead tungstate scintillating calorimeter

Here, we report on the installation and initial commissioning of a large-scale lead tungstate (PbWO4) scintillating crystal calorimeter developed for high-rate photon detection and precise energy measurement. The calorimeter comprises 1596 high-granularity, high-resolution scintillating crystals optimized for electromagnetic-shower detection over a wide energy range. Scintillation light from each crystal is read out by Hamamatsu R4125 photomultiplier tubes equipped with a custom voltage divider and front-end amplifier to ensure stable gain at high rates. All calorimeter modules were fabricated and characterized using a light-emitting diode–based optical test system prior to installation to verify uniformity and photodetector performance. After installation, the electromagnetic calorimeter was fully integrated into the experiment data acquisition and energy-based trigger systems. The optical response of the modules was equalized using the light-monitoring system, cosmic-ray muons, and photons from Compton-scattering events. Commissioning results demonstrate a reliably calibrated optical response and stable detector performance during the first run. These results validate the calorimeter design and commissioning methodology for large-scale scintillator-based photonic instrumentation.

Analog to digital converters↗
DOE OSTI2020

Observation of Unconventional Dynamics of Domain Walls in Uniaxial Ferroelectric Lead Germanate

Application of scanning probe microscopy techniques such as piezoresponse force microscopy (PFM) opens the possibility to re-visit the ferroelectrics previously studied by the macroscopic electrical testing methods and establish a link between their local nanoscale characteristics and integral response. It is reported that the nanoscale PFM studies and phase-field modeling of the static and dynamic behavior of the domain structure in the well-known ferroelectric material lead germanate Pb 5 Ge 3 O 11 . Here, several unusual phenomena are revealed: 1) domain formation during the paraelectric-to-ferroelectric phase transition, which exhibits an atypical cooling rate dependence; 2) unexpected electrically induced formation of the oblate domains due to the preferential domain walls motion in the directions perpendicular to the polar axis, contrary to the typical domain growth behavior observed so far; 3) absence of the bound charges at the 180 degrees head-to-head (H-H) and tail-totail (T-T) domain walls, which typically exhibit a significant charge density in other ferroelectrics due to the polarization discontinuity. This strikingly different behavior is rationalized by the phase field modeling of the dynamics of uncharged H-H and T-T domain walls. The results provide a new insight into the emergent physics of the ferroelectric domain boundaries, revealing unusual properties not exhibited by conventional Ising-type walls.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Lead‐Free Ferroelectric 2D Dion–Jacobson Tin Iodide Perovskite

2D hybrid organic–inorganic halide perovskites emerge as a new class of 2D semiconductors with the potential to combine excellent optoelectronic properties with symmetry-enabled properties such as ferroelectricity. Although many lead-based ferroelectric 2D halide perovskites are reported, there is yet to be a conclusive report of ferroelectricity in tin-based 2D perovskites. Here, the structures and properties of a new series of 2D Dion–Jacobson (DJ) Sn perovskites: (4AMP)SnI 4 , (4AMP)(MA)Sn 2 I 7 , and (4AMP)(FA)Sn 2 I 7 (4AMP = 4-(aminomethyl)piperidinium, MA = methylammonium, and FA = formamidinium), are reported. Structural characterization reveals that (4AMP)SnI 4 is polar with in-plane spontaneous polarization whereas (4AMP)(MA)Sn 2 I 7 and (4AMP)(FA)Sn 2 I 7 are centrosymmetric. Further, (4AMP)SnI 4 displays second harmonic generation (SHG) and polarization-electric field hysteresis measurements confirm it is ferroelectric with a spontaneous polarization of 10.0 µC cm −2 at room temperature. (4AMP)SnI 4 transitions into a centrosymmetric structure above 367 K. As the first direct experimental observation of the spontaneous ferroelectric polarization of a Sn-based 2D hybrid perovskite, this work opens up environmentally friendly 2D tin halide perovskites for ferroelectricity and other physical property studies.

2D↗
DOE OSTI2021

Nanoscale properties of lead halide perovskites by scanning tunneling microscopy

Since the introduction of lead halide perovskites, tremendous progress has been made regarding their stability, reproducibility and durability. However, one of the issues that remains is related to the interfacial atomic structure arrangement and structure-property relationship under optical and electrical stimuli. In this critical review, we highlight the recent progress using scanning tunneling microscopy (STM) to understand the nanoscale properties and dynamic processes occurring in these halide perovskite materials. STM is known to be a very challenging technique, which is reflected by the low number of relevant publications in the last years. These initial reports mirror the unique potential of STM to give Ångstrom-scale insight into the (opto)-electronic properties, morphology and underlying electronic structure and provide a path toward harnessing the full potential of these materials. However, care must be taken to understand the effects of the perturbations caused by STM and tailor the measurement conditions accordingly.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Extraction of gold, mercury and lead on CL resin in HCl

The uptake behavior of 197 mHg, 194 Au and 212 Pb in HCl on CL resin (Triskem) was studied. The extraction of mercury and gold is high (D w > 5,000) at all concentrations of HCl, with a maximum extraction of gold at 4 M HCl (D w ~ 53,000) and maximum extraction of mercury at 0.01 M HCl (D w ~ 44,000). Lead has moderate uptake on CL resin (D w ~ 100) from lower concentrations of HCl (0.001 to 0.05 M) and no uptake on the resin in concentrations ≥ 0.4 M. The uptake kinetics are similar for all three isotopes with high weight distribution ratios (>1,000 for 197 mHg, 194 Au and > 100 for 212 Pb) in ~ 30 s and equilibrium established at ~ 5 min. A column study was performed to demonstrate that 197m Hg, 194 Au and 212 Pb could be retained on CL resin in dilute HCl and 212 Pb eluted in 1 M HCl with no detectable 197m Hg or 194 Au. Elution of 197 mHg and 194 Au was performed with concentrated HNO 3 , but with significant losses to the column, particularly for 194 Au.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Lead halide perovskite nanowires stabilized by block copolymers for Langmuir-Blodgett assembly

The rapid development of solar cells based on lead halide perovskites (LHPs) has prompted very active research activities in other closely-related fields. Colloidal nanostructures of such materials display superior optoelectronic properties. Especially, one-dimensional (1D) LHPs nanowires show anisotropic optical properties when they are highly oriented. However, the ionic nature makes them very sensitive to external environment, limiting their large scale practical applications. Here, we introduce an amphiphilic block copolymer, polystyrene-block-poly(4-vinylpyridine) (PS-P4VP), to chemically modify the surface of colloidal CsPbBr 3 nanowires. Finally, the resulting core-shell nanowires show enhanced photoluminescent emission and good colloidal stability against water. Taking advantage of the stability enhancement, we further applied a modified Langmuir-Blodgett technique to assemble monolayers of highly aligned nanowires, and studied their anisotropic optical properties.

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

Degradation mechanism of lead-vanado-iodoapatite in NaCl solution

Degradation mechanism of lead-vanado-iodoapatite (IAPT) in NaCl solution at 90 °C was investigated through systematic characterization of surface morphology, microstructure and microchemistry evolution of the alteration layer. Nano-scale characterization indicated that IAPT crystals degraded from grain boundaries toward inner grains, forming ultrafine Cl-bearing crystallites. A coupled interface dissolution-reprecipitation replacement mechanism and the ion exchange between Cl - and I - across the degradation zone may together play roles in determining the nano-scale degradation behavior of IAPT. This work highlights the degradation through multiple reactions and elemental transport across the liquid-solid and solid-solid interfaces at length scales from sub-millimeter to nanoscale.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Tunable broadband luminescence in lead-free hybrid copper halides

Metal halides are an important class of optoelectronic materials combining exceptional optical and electronic properties. An inherent advantage of metal halides is their solution synthesis and processability, which render them as low-cost and environmentally friendly materials for a range of applications from photovoltaics and photodetection to solid-state lighting (SSL). Here, in this study, we synthesized three previously unreported lead-free organic–inorganic hybrid copper halides: (OA) 4 CuX 5 (X = Br, I; OA + = C 8 H 17 NH 3+ , n-octylammonium cation) and (HA) 2 CuI 3 (HA + = C 6 H 13 NH 3 + , n-hexylammonium cation), all of which exhibit broadband emissions arising from self-trapped excitons (STEs). Among these compounds, (OA) 4 CuI 5 demonstrates tunable dual-band white-light emission with a high color rendering index value of 91 at room temperature. Temperature-dependent photoluminescence measurements and first-principles calculations reveal distinct behaviors between the two emission states in (OA) 4 CuI 5 . These findings highlight the potential of copper halide compounds for optoelectronic applications, particularly in the development of environmentally friendly solid-state lighting technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Light monitoring system for the lead tungstate calorimeter in Hall D at Jefferson Lab

A new electromagnetic calorimeter composed of 1596 lead tungstate (PbWO 4 ) scintillating crystals has been constructed for the GlueX detector in Hall D at Jefferson Lab. The calorimeter is equipped with a light monitoring system that uses light-emitting diodes. The light monitoring system was fabricated, installed, and integrated into the GlueX trigger system. It was successfully operated during detector commissioning and data collection, providing monitoring of the detector response and verification of the calibration with a precision better than 1%. In conclusion, the paper describes the design, installation, and performance of the light monitoring system.

Lead tungstate calorimeter↗
DOE OSTI2020

Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites

Although solution processing methods provide an attractive route toward development of low-cost functional materials, these accessible fabrication approaches can engender high concentrations of microscopic structural defects that are detrimental to performance. In lead halide perovskites, structural disorder derived from solution processing has been implicated as an important determiner of photophysical properties. However, a direct correlation between the functional properties of these materials and the local crystal structure in which non-equilibrium states evolve has remained elusive, in part because structural heterogeneities occur on length scales that defy conventional characterization techniques. To address this knowledge gap, in this work we have combined ultrafast pump–probe microscopy and electron backscattering diffraction to directly correlate charge carrier transport with the local diffraction pattern contrast, an indicator of crystal quality. Spatial correlation of these measurements strongly suggests that even on individual single crystal CsPbBr3 domains, microscopic variability in the crystal quality profoundly impacts the efficiency of charge carrier transport.

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

Structural Evolution of Layered Hybrid Lead Iodide Perovskites in Colloidal Dispersions

Controlling the structure of layered hybrid metal halide perovskites, such as the Ruddlesden-Popper (R-P) phases, is challenging because of their tendency to form mixtures of varying composition. Colloidal growth techniques, such as antisolvent precipitation, forms colloidal dispersions with properties that match bulk layered R-P phases, but controlling the composition of these particles remains challenging. Here, we explore the microstructure of particles of R-P phases of methylammonium lead iodide prepared by antisolvent precipitation from ternary mixtures of alkylammonium cations, where one cation can form perovskite phases (CH 3 NH 3 + ) and the other two promote layered structures as spacers (e.g. C 4 H 9 NH 3 + and C 12 H 25 NH 3 + ). We determine that alkylammonium spacers pack with constant methylene density in the R-P interlayer, and exclude interlayer solvent in dispersed colloids, regardless of length or branching. Using this result, we illustrate how the competition between cations that act as spacers between layers, or as grain- terminating ligands, determines the colloidal microstructure of layered R-P crystallites in solution. Optical measurements reveal that quantum well dimensions can be tuned by engineering the ternary cation composition. Transmission synchrotron wide-angle X-ray scattering and small angle neutron scattering reveal changes in the structure of colloids in solvent and after deposition into thin films. In particular, we find that spacers can alloy between R-P layers if they share common steric arrangements, but tend to segregate into polydisperse R-P phases if they do not mix. In conclusion, this study provides a framework to compare the microstructure of colloidal layered perovskites and suggests clear avenues to control phase and colloidal morphology.

14 SOLAR ENERGY↗
DOE OSTI2021

Dynamically Tunable Terahertz Emission Enabled by Anomalous Optical Phonon Responses in Lead Telluride

Lead telluride (PbTe), a narrow bandgap semiconductor commonly used in infrared detectors, exhibits anomalous vibrational and structural properties, making it appealing for thermoelectrics. Despite significant fundamental interest in the microscopic origins of its unusual vibrational properties, the optical functionalities stemming from phonons and electron–phonon coupling in PbTe have not been closely investigated. This work reports measurements of terahertz (THz) radiation from a PbTe single crystal following ultrafast optical excitation and investigates IR-active phonon responses as a function of excitation fluence and temperature. We uncover a spectrally tunable THz emission peak enabled by an epsilon-near-zero response of the coupled plasmon–longitudinal optical phonon mode that can be dynamically shifted via tuning photocarrier density. Spectral tunability (Δω/ω = 25%) is significant and beyond what has been achieved by any other THz emitter. In addition, the emitted THz fields reveal signatures of a zone center transverse optical phonon anomaly and unveil a new mode at 0.3 THz that diminishes in amplitude under increasing photocarrier density. Temperature-dependent measurements suggest that the transverse-like modes at 1 and 1.5 THz are possibly of different origins. These results indicate that the unusual phononic properties in PbTe are tunable via photoexcitation and enable new optical functionalities in THz applications, such as spectrally tunable emitters and all-optical modulators.

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

Visualizing Light-Induced Microstrain and Phase Transition in Lead-Free Perovskites Using Time-Resolved X-Ray Diffraction

Metal halide perovskites have emerged as promising materials for optoelectronic applications in the last decade. A large amount of effort has been made to investigate the interplay between the crystalline lattice and photoexcited charge carriers as it is vital to their optoelectronic performance. Among them, ultrafast laser spectroscopy has been intensively utilized to explore the charge carrier dynamics of perovskites, from which the local structural information can only be extracted indirectly. Here, we have applied a time-resolved X-ray diffraction technique to investigate the structural dynamics of prototypical two-dimensional lead-free halide perovskite Cs 3 Bi 2 Br 9 nanoparticles across temporal scales from 80 ps to microseconds. We observed a quick recoverable (a few ns) photoinduced microstrain up to 0.15% and a long existing lattice expansion (~a few hundred nanoseconds) at mild laser fluence. Once the laser flux exceeds 1.4 mJ/cm 2 , the microstrain saturates and the crystalline phase partially transfers into a disordered phase. This photoinduced transient structural change can recover within the nanosecond time scale. Furthermore, these results indicate that photoexcitation of charge carriers couples with lattice distortion, which fundamentally affects the dielectric environment and charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Enrichment of Phosphates, Lead, and Mixed Soil–Organic Particles in INPs at the Southern Great Plains Site

Ice nucleating particles (INPs) are rare particles that initiate primary ice formation, a critical step required for subsequent important cloud microphysical processes that ultimately govern cloud phase and cloud radiative properties. Laboratory studies have found that organic-rich dusts, such as those found in soils, are more efficient INPs compared to mineral dust. However, the atmospheric relevance of these organic-rich dusts are not well understood, particularly in regions with significant agricultural activity. The Agricultural Ice nuclei at the Southern Great Plains field campaign (AGINSGP) was conducted in rural Oklahoma to investigate how soil dusts contribute to INP populations in the Great Plains. We present chemical characterization of ambient and ice crystal residual particles from a single day of sampling, using single particle mass spectrometry (SPMS) and scanning microscopy. Ambient particles were primarily carbonaceous or secondary aerosol, while the fraction of dust particles was higher in the residual particles. We also observed an unusual particle type consisting of a carbonaceous core mixed with dust fragments on the surface, which was found in higher proportion in residuals. Dust particles measured during residual sampling contained greater proportions of phosphate $(^{63}\text{PO}^-_2$ and $^{79}\text{PO}^-_3)$ and lead ( 206 Pb + ). Strong sulfate signals were not seen in the residual dust particles measured by the SPMS, while nitrate was slightly depleted relative to ambient dust. This study shows that organic-rich soils may be important contributors to the ambient INP population in agricultural regions.

54 ENVIRONMENTAL SCIENCES↗