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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Micro-Quantification of Helium-3 and Helium-4 in TPBAR Components

This report documents the method development for measuring helium isotopes in micrometer-sized samples of tritium producing burnable absorption rod (TPBAR) components. Helium isotopes were measured as a tracer for tritium, which decays to 3 He with a half-life of 12.33 years. Getter and cladding materials from the TPBARs were analyzed, as they are designed to trap tritium. Therefore, constraining the diffusivity of tritium through these materials is of key importance. To first establish the reliability of the noble gas mass spectrometer, a reference gas with a relative 4 He/ 3 He ratio of 1000 was pre-mixed. This standard was measured several times to ensure measurements were reproducible. Unirradiated and irradiated getter and cladding samples of TPBARs were cut into 1-100 µm 3 cubes and analyzed for 3 He and 4 He content. The unirradiated materials had helium content equal to or less than that of the measured instrument background. Irradiated cladding also had instrument background levels of helium while irradiated getters had elevated levels of 3 He, interpreted to be the decay product of tritium. No diffusion of 4 He was observed in any of these materials, however, indicating that the 3 He detected in the irradiated getter was produced in situ after tritium diffusion and decay. These findings validate this method as a way to trace tritium diffusion in reactor materials.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Nucleation and growth of PbSeO 3 , Pb 3 (CO 3 ) 2 (OH) 2 , and Se on the PbSe surfaces by decomposing PbSe in water

PbSe materials are widely researched and utilized in visible-infrared photodetectors, displays, transistors, thermoelectric devices, and photovoltaics. However, the instability of PbSe limits practical utilization. The decomposition mechanisms of PbSe needs to be clarified for guiding targeted design to improve its stability. Here, we studied the decomposition process of PbSe in water, which is exposed to air, by using ex-situ and semi in situ transmission electron microscope (TEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and electron tomography reconstruction (ETR). We found that, besides water molecules, PbSe particles also react with O 2 and CO 2 that are adsorbed in water from air. Pd 3 (CO 3 ) 2 (OH) 2 , PbSeO 3 , and Se nucleate and grow on the surface of PbSe powders. This work provides understanding of the mechanism of materials nucleation, growth, and decomposition. Furthermore, the findings can be used as a reference to improve the stability and lifetime of PbSe devices.

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

Unsupervised learning of ferroic variants from atomically resolved STEM images

An approach for the analysis of atomically resolved scanning transmission electron microscopy data with multiple ferroic variants in the presence of imaging non-idealities and chemical variabilities based on a rotationally invariant variational autoencoder (rVAE) is presented. We show that an optimal local descriptor for the analysis is a sub-image centered at specific atomic units, since materials and microscope distortions preclude the use of an ideal lattice as a reference point. The applicability of unsupervised clustering and dimensionality reduction methods is explored and is shown to produce clusters dominated by chemical and microscope effects, with a large number of classes required to establish the presence of rotational variants. Comparatively, the rVAE allows extraction of the angle corresponding to the orientation of ferroic variants explicitly, enabling straightforward identification of the ferroic variants as regions with constant or smoothly changing latent variables and sharp orientational changes. This approach allows further exploration of the chemical variability by separating the rotational degrees of freedom via rVAE and searching for remaining variability in the system. The code used in this article is available at https://github.com/saimani5/ferroelectric_domains_rVAE.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Phonon-Assisted Ballistic Current from First-Principles Calculations

The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which originates from asymmetric carrier generation due to scattering processes, also constitutes an important contribution to the overall kinetic model of the BPVE. In this Letter, we use a perturbative approach to derive a formula for the ballistic current resulting from the intrinsic electron-phonon scattering in a form amenable to first-principles calculation. We then implement the theory and calculate the ballistic current of the prototypical BPVE material BaTiO 3 using quantum-mechanical density functional theory. The magnitude of the ballistic current is comparable to that of the shift current, and the total spectrum (shift plus ballistic) agrees well with the experimentally measured photocurrents. Furthermore, we show that the ballistic current is sensitive to structural change, which could benefit future photovoltaic materials design.

14 SOLAR ENERGY↗
DOE OSTI2024

Programming liquid crystal elastomers for multistep ambidirectional deformability

Ambidirectionality, which is the ability of structural elements to move beyond a reference state in two opposite directions, is common in nature. However, conventional soft materials are typically limited to a single, unidirectional deformation unless complex hybrid constructs are used. We exploited the combination of mesogen self-assembly, polymer chain elasticity, and polymerization-induced stress to design liquid crystalline elastomers that exhibit two mesophases: chevron smectic C (cSmC) and smectic A (SmA). Inducing the cSmC-SmA–isotropic phase transition led to an unusual inversion of the strain field in the microstructure, resulting in opposite deformation modes (e.g., consecutive shrinkage or expansion and right-handed or left-handed twisting and tilting in opposite directions) and high-frequency nonmonotonic oscillations. Further, this ambidirectional movement is scalable and can be used to generate Gaussian transformations at the macroscale.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Creep and Fatigue Characterization of High Strength Alloy Thin Sections in Advanced CO2 Heat Exchangers

The objective of this work was to characterize and model elevated temperature creep and fatigue behavior for thin sheet and foil forms of gamma-prime strengthened alloys in wrought form and as-processed folded and brazed constructions. This work was motivated by the demanding temperature and pressure service conditions of the GEN3 Concentrated Solar Power (CSP) and supercritical CO2 (sCO2) power cycle working fluid. More specifically, the possibility of leveraging the superior creep strength of gamma-prime alloys in folded-fin and brazed-plate heat exchanger constructions. Gamma-prime alloys represent a step-change in raw-material strength over solid-solution strengthened alloys. And the folded-fin and brazed-plate heat exchanger architecture is lightweight and leverages cost-effective material stock forms. The investigation contained two parallel paths. (1) The first is referred to as a fundamental investigation where Oak Ridge National Laboratory conducts uniaxial creep testing on thin sheet and foil in wrought form. This effort aimed to serve as a benchmark against a relatively sparse existing database and a baseline comparison for path number 2. (2) The second path is referred to as the practical investigation where Brayton Energy manufactures plate-fin heat exchangers and performs pressurized creep and fatigue testing. This effort aimed to de-risk heat exchanger manufacturing process for service under sCO2 CSP conditions. A total of 14 uniaxial creep tests were completed using Haynes 282 thin sheet and foil. A variety of heat treatments were specified to coincide with path number 2. Baseline metallography of test samples and creep strength performance are contained. Benchmarks relatively to existing thick-form Haynes 282 are made, as well as to other thin-form Nickel-based superalloys. Description of a wrought-form modeling approach for thin gamma-prime alloys is also discussed. A total of 11 pressurized creep and fatigue tests were completed successfully with Haynes 282 heat exchanger prototypes. Manufacturing processing details, testing details, testing results, and failure analysis are discussed. Additionally, creep modeling techniques to predict failure are discussed, and modeling to support technological-to-market. In conclusion, Haynes 282 foils were demonstrated to yield rupture two-to-three orders of magnitude higher than Haynes 230 foils under similar conditions. And the manufactured heat exchanger prototypes demonstrated strength similar to the wrought constituents. Both of which contribute to elevated performance potential or cost savings in practice. Discussion is included.

14 SOLAR ENERGY↗
DOE OSTI2024

Mercury Modeling of TREAT Big-BUSTER Free Field Characterization Experiments

This report summarizes modeling of Big-BUSTER free field characterization (FFC) experiments at the Idaho National Laboratory (INL) Transient Reactor Test Facility (TREAT) reactor performed from December 20th, 2023, to February 22nd, 2024. TREAT is an air-cooled graphite moderated research reactor that can be used to study material response to neutron irradiation. The BUSTER (Broad Use Specimen Transient Experiment Rig) refers to a containment module for placing experiments in the reactor core. The Big-BUSTER is an analogous platform for a modified core configuration with a larger experimental cavity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Unifying Quantum Materials Modeling and Experiments: The Role of Machine Learning Interatomic Potentials

Computational experiments have emerged as a powerful complement to traditional experiments in the design of new materials. The development of machine learning (ML) and deep learning techniques, combined with database construction and data mining, has significantly enhanced traditional quantum mechanical methods. This synergy enables the rapid development of structure-property relationships. In this talk, I will discuss our recent efforts in applying Machine Learning Interatomic Potentials (MLIAPs) to accelerate materials modeling across various material classes and challenging applications where traditional methods fall short. First, I will highlight the success of MLIAPs in accurately modeling the melting behavior of complex materials. Our results demonstrate high fidelity with experimental observations and also with calculated reference melting temperatures. In the second application, I will discuss how MLIAPs are trained and applied to elucidate the interplay between segregation tendencies and surface reconstructions in CuNi alloys under oxidizing conditions. A key factor in the success of these MLIAP applications is the design of minimalistic yet flexible datasets along with a computational framework for training MLIAPs.

Saidi, Wissam↗
DOE OSTI2025

Characterization of MC&A for the Molten Salt Fuel Cycle

Advanced reactor developers are exploring diverse reactor designs, including molten salt reactors (MSRs). These advanced reactors are considered for wider applications and a range of deployment locations, including supporting the integration of renewable energy sources in the grid. There are three main types of MSRs: (1) reactors in which the fuel salt freely circulates within the core; (2) reactors with the fuel salt contained within vented fuel tubes; and (3) reactors that use molten salt solely as a coolant, with the fuel in a separate, solid form. In this document, the term MSR refers specifically to the first two types, which use fuel salt—special nuclear material (enriched uranium, plutonium, and 233 U) in chloride or fluoride form mixed with chloride- or fluoride-based carrier salt in a peritectic mixture—as the primary medium for fission. The composition of fuel salt, both at startup and for makeup or refueling, varies depending on the MSR design and the chosen fuel cycle approach, which can be either once-through or closed. For MSRs, a variety of fuel cycle approaches (e.g., U, U–Pu, U–Pu–TRU, U–Th, U–Pu–Th) are being considered. Fuel in MSRs is much different than traditional solid fuel, including its preparation. The uniqueness warrants investigation into characterizing fuel preparation processes, known as fuel salt synthesis . This effort characterized major fuel preparation and synthesis processes, identifying temperature, equipment, and environmental requirements for uranium-, plutonium-, and thorium-based fuel preparation and synthesis. Because MSR fuel salt synthesis facilities handle special nuclear material in loose, bulk form, a material control and accounting plan will be required for licensing from the US Nuclear Regulatory Commission or under the US Department of Energy authorization. This effort serves as a foundation to investigate material control and accounting approaches for synthesis facilities, including determining measurement points and techniques. Because several MSR developers are planning demonstration facilities in the coming years, this effort will support stakeholders with preparing or reviewing material control and accounting plans for providing assurance that all special nuclear material is accounted for at fuel salt synthesis facilities. This report was produced for Materials Protection, Accounting, and Control Technologies (MPACT) program under the US Department of Energy (DOE), Office of Nuclear Energy, Nuclear Fuel Cycle and Supply Chain.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Estimating β eff from static, late-time Feynman neutron noise measurements

The effective delayed neutron fraction, β eff , is a kinematic parameter describing the contribution of delayed neutrons to the effective multiplication factor, $\kappa$ eff , and is of great interest to the nuclear criticality safety community and beyond. In fact, $\kappa$ eff presently must be inferred (as opposed to directly measured) since variables like β eff must be obtained from simulation, reference tables, or a dynamic or pulsed measurement where the assembly of fissile material is perturbed and not in steady state. Several recent works have proposed neutron noise techniques to estimate β eff from static measurements (such as benchmark experiments). This work experimentally investigates an approach based on looking at late-time (up to thousands of seconds) correlated neutrons in Feynman histograms. This work utilizes measurements of weapons grade plutonium and highly enriched uranium to construct late-time Feynman histograms and investigate a proposed methodology of estimating β eff from a fit of the distribution. Data is shown from both He-3 detectors and an organic scintillator array. This work is preliminary in nature, demonstrating some experimental feasibility and proposing improvements for future investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Perspectives on Tailoring Neutron Energy Spectra in Material Test Reactors

Material test reactors (MTRs) are used to irradiate nuclear fuels and materials to develop data for how they endure neutron bombardment in or near reactor cores. Most historic MTRs, and all that remain operational in the US today, are water-cooled types and produce a thermalized neutron flux. New irradiation facilities are needed which can produce neutron energy spectra relevant to fast and fusion reactor environments. Construction of these facilities will take several years of steadfast funding to complete, which poses a formidable schedule challenge for current fast and fusion reactor developers. Irradiation designs which modify the neutron energy spectra delivered to test specimens in thermal spectrum MTRs, an approach referred to as “spectral tailoring”, can be used to approximate several relevant phenomena in the materials needed to enable fast and fusion reactor technologies. This approach is imperfect, but still valuable in the present situation. Here, the two highest flux MTRs operational in the United States, the Advanced Test Reactor (ATR) and High Flux Isotope Reactor (HFIR), have rich histories, ongoing developments, and new potentials for spectral tailoring that will be reviewed and discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of Irradiation-Induced Filter Heating on Calibration of NIR-Longpass-Filtered Reference Solar Cells

Reference solar cells play a crucial role in determining the performance of photovoltaic (PV) devices. In the performance calibration chain of mainstream single-junction PV technologies, common reference cell types include Si, KG-filtered Si, and GaAs cells. For emerging multijunction (MJ) PV technologies, such as CdTe/Si and perovskite/Si, Si reference cells with colored glass near-infrared-longpass (LP) filters like Schott RG-715 and 850 glass have been proposed. They offer a better spectral response that matches the bottom junctions of the emerging MJs, which could lead to lower uncertainties in performance measurements. However, this article reveals a prominent decrease in short-circuit current (ISC) during National Renewable Energy Laboratory's primary calibration over the course of minutes when using this type of LP-filtered reference cell, which could result in unacceptable measurement errors. Unlike quartz or KG filter glasses, LP colored glass filters demonstrate temperature-sensitive cut-on wavelength. When incident irradiance reaches these LP-filtered reference cells, the increased temperature due to light absorption causes a shift of the cut-on to longer wavelength. As a result, the device I SC exhibits a continuous decrease (approximately a 2.5% drop with RG850 LP filter in a 5-min duration) even when the device temperature is controlled at 25 degrees C. To address the temperature gradient issue between colored glass LP filter and the reference cell, we propose the direct integration of thin-film LP semiconductor layer on reference cells. This type of LP-filter-integrated cell has shown minimal temperature-related I SC variation and can serve as a more reliable reference cell source for accurate performance measurements.

14 SOLAR ENERGY↗
DOE OSTI2024

Science Driven Discovery of Nanoparticle Photocatalysts

Photocatalytic water splitting using suspensions of nanoparticle photocatalysts is a promising route to economically sustainable production of green hydrogen. The principal challenge is to develop photocatalysts with overall solar-to-hydrogen conversion efficiency that exceeds 10 percent. In this project we have developed a new platform for investigating candidate materials for photocatalytic water splitting. Our platform consists of patterned Au electrodes and a Ag/AgCl reference electrode on an insulating substrate onto which we disperse nanoparticle photocatalysts. We then cover the substrate with a thin layer of ionogel containing a protic ionic liquid that dissolves water from the ambient. Using this platform we have demonstrated photoelectrochemical activity mapping for single and small clusters of BiVO 4 nanoparticle photocatalysts and correlated these results to their Raman and photoluminescence spectra. The preliminary results suggest a strong correlation for low efficiency nanoparticles, followed by saturation for those with higher activities, indicating that interface reaction or electrolyte transport become the limiting factor. We anticipate that further application of this platform to investigation of candidate photocatalyst materials will provide useful insights into the mechanisms that limit their performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Accelerating Ab Initio Simulation via Nested Monte Carlo and Machine Learned Reference Potentials

As a corollary of the rapid advances in computing, ab initio simulation is playing an increasingly important role in modeling materials at the atomic scale. Two strategies are possible, ab initio Monte Carlo (AIMC) and molecular dynamics (AIMD) simulation. The former benefits from exact sampling from the correct thermodynamic distribution, while the latter is typically more efficient with its collective all-atom coordinate updates. In this study, using a relatively simple test model comprised of helium and argon, we show that AIMC can be brought up to, and even above, the performance levels of AIMD via a hybrid nested sampling/machine learning (ML) strategy. Here, ML provides an accurate classical reference potential (up to three-body explicit interactions) that can pilot long collective Monte Carlo moves that are accepted or rejected in toto à la nested Monte Carlo (NMC); this is in contrast to the single move nature of a naive implementation. Our proposed method only requires a small up front expense from evaluating the ab initio energies and forces of (100) random configurations for training. Importantly, our method does not totally rely on the trained, assuredly imperfect, interaction. We show that high performance and exact sampling at the desired level of theory can be realized even when the trained interaction has appreciable differences from the ab initio potential. Remarkably, at the highest levels of performance realized via our approach, a pair of statistically uncorrelated atomic configurations can be generated with (1) ab initio calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Development of a military-specific mesh-type computational phantom library and its application to internal dosimetry and in-field radiological triage screening

Estimates of organ-absorbed and committed doses to individuals exposed to radioactive materials via acute inhalation often rely on internal dose coefficients and detector responses from reference human computational models. To achieve more accurate dose assessments to United States Armed Forces service members exposed in-field, computational models with varying morphometric parameters representative of this population are necessary. The International Commission on Radiological Protection (ICRP) Publication 145 provides detailed mesh reference computational phantoms (MRCPs) for adult males and females, with morphometric parameters matched to the 50th percentile. Previously, these phantoms were 2D and 3D scaled to match desired height, mass, and secondary anthropomorphic parameters in the creation of the University of Florida / Memorial Sloan Kettering (UF/MSK) computational phantom library. To achieve body fat percentage targets required for accession into the US Armed Forces, muscle and fat volumes were adjusted accordingly, thus, creating the UF/Department of Defence computational phantom library presented in this study. A comprehensive library of mesh-type computational human phantoms was created, including 57 adult males and 49 adult females with morphometric parameters aligned with United States Armed Forces service members. Phantoms were restricted to a body mass index between 19 and 27.5, with body fat percentages below 26% for males and 36% for females. Specific absorbed fractions were computed for selected source and target combinations, demonstrating how variations in height and body mass influence energy absorption in target regions relative to the ICRP MRCPs. Radiation detector responses were also computed, revealing that higher body masses resulted in decreased registered counts in the detection volume. These findings highlight the importance of incorporating morphometric variability in computational phantoms to achieve more accurate dose assessments and radiation detection responses for United States Armed Forces service members who inhale radioactive materials in-field.

computational phantoms↗
DOE OSTI2024

Analysis of the ASME Code Rules for Subsection III-5-HHB (Composite Materials) for Current HTR Design Requirements

This document includes the critical analysis review of the American Society of Mechanical Engineers (ASME) Section III Division 5 Subsection HH Subpart B (HHB), including Mandatory Appendices, that was published in 2023. In the context of this document, reference to “the code” is specific to this subsection unless otherwise specified. A specific composites task group within the ASME Nonmetallic Design and Materials Working Group, with the support of external experts, was established to perform a gap analysis review. The significant findings are summarized here. The committee response with suggested action items are detailed in the body of the report.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectral Effects in Albedo and Rearside Irradiance Measurment for Bifacial Performance Estimation: Preprint

Albedo data are essential for accurate prediction of bifacial PV module performance. However, spectral response mismatch between PV modules and irradiance sensors used in albedometers can limit the accuracy of performance predictions. In order to provide quantitative assessment of this effect, we investigate via simulation the differences in spectrally responsive albedo measured with thermopile pyranometers and crystallinesilicon PV reference cells in comparison to a representative crystalline-silicon bifacial PV module for nine different representative ground surface materials. Calculations are performed using simulated solar spectra together with catalogued spectral reflectivity data distributed with the SMARTS simulation software. For the specific materials considered, the results show that albedo measurement using thermopile pyranometers could over or under-estimate the ground-reflected radiation usable by a bifacial PV module by up to 10%, versus only approximately 4% total range of variation for a PV reference cell.

Albedo↗
DOE OSTI2020

Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations

Nitrogen-doped carbon materials are promising metal-free catalysts for the electrochemical oxygen reduction reaction (ORR). A better theoretical understanding on the nature of the active site(s) would help further optimization of their ORR activity. Although quantum mechanical calculations have been widely employed to elucidate the active sites over various catalysts, these calculations are typically done assuming constantcharge conditions rather than the experimentally relevant constant-potential conditions. In this study, we employ the double-reference method to simulate the energetics of the ORR over pure and N-doped carbon materials under constant-potential conditions. We demonstrate that constant-potential calculations enable more accurate theoretical predictions, comparing well with existing experiments. Our key findings are (1) the zigzag edge of pure graphite is highly active for ORR, (2) the pyridinic N-doped armchair edge is highly active for ORR in alkaline media but not in acid, and (3) graphitic N can donate electrons to pyridinic N to enhance the ORR activity. Furthermore, these fundamental insights provide guidelines for the design of better carbonbased ORR catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗