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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

HFIR LEU High Density Silicide Dispersion Optimized Design Neutronics Analyses with PHAME

A high-fidelity neutronics model of the Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) with the low-enriched uranium (LEU) high-density silicide dispersion Optimized fuel design was updated and analyzed to generate reactor physics-based metrics to support follow-on thermal hydraulic and transient analyses of this design. The Python HFIR Analysis and Measurement Engine (PHAME) was also updated to enhance the automation capabilities of the framework developed and maintained to perform these reactor physics modeling and simulation efforts. The automated framework significantly increases the efficiency and reproducibility to design and thoroughly analyzes HFIR LEU core designs, changes, and uncertainties. Reactor physics metrics evaluated include but are not limited to fuel depletion, cycle length, fission rate density distributions, axial power peaking factors, kinetics data, reactivity coefficients, control element worths, heat deposition rates, and decay heat. These neutronics results provide essential input to follow-on steady state thermal, thermal hydraulic and reactor transient analyses, which are subject of other reports. The Optimized design operates at 95 MW to maintain HFIR’s current highly enriched uranium core performance level at 85 MW.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

A high transmission tender X-ray monochromator employing a matched pair of multilayer grating and mirror

It is now well established that multilayer coated gratings may offer high diffraction efficiencies over the tender X-ray range, from about 1 keV to 5 keV, covering the gap between single layer coated grating monochromators and crystal monochromators. Nevertheless, few beamlines in the world are using such gratings in their monochromator. The successful implementation of a multilayer grating monochromator requires producing a matched pair of a multilayer grating and a multilayer mirror, and this matching is not straightforward as it must account for different incidence angles and refraction effects on each element. Here we review the realization of the multilayer grating monochromator of the SIRIUS beamline which has been successfully in service for several years. We show how, by alternating computer simulation with our diffraction code and measurements, we could optimize the monochromator transmission on a very wide energy range. After the grating was coated, it was found that the angle of optimal efficiency versus photon energy was significantly different from what was predicted by a simple conformal model of binary layers. Layer interdiffusion and profile smoothing during the deposition process must be added to the multilayer model to reproduce the measured data. The critical adjustment of the mirror multilayer period is achieved by the lateral translation of the mirror, which was given a small transverse period gradient. The monochromator is thus providing high transmission efficiency in the 1 to 5 keV energy range, more than 30% over 2.5 keV and up to 46% at 4.6 keV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Selectivity of tris complexation for Ni(II), Co(II), and Fe(II) and its effect on carbonate precipitation under alkaline conditions

Simultaneous critical element recovery and ex-situ carbon mineralization of low-grade ultramafic deposits have garnered increasing interest. Understanding the selectivity of metal complexing organic ligands for various divalent metals present in ultramafic rocks during carbonate mineralization is required to optimize this process. Here we evaluate 2-amino-2-(hydroxymethyl)-1,3-propanediol (i.e., Tris) as a model for bidentate ligands that bind divalent metals with both amine and alcohol groups in alkaline conditions (pH 8–10.5) at 25 °C and 80 °C in carbonate-buffered solutions. Protonated Tris forms a stronger complex with metal ions and is selective for trace metals with Ni(II) > Co(II) > Fe(II) during carbonate precipitation, with the rates decreasing but selectivity increasing at lower temperature and lower pH. At 25 °C, metastable amorphous hydrated carbonates form, regardless of the amount of Tris present or pH values. At 80 °C and pH 8, the Co and Fe carbonates that form are a mixture of rosasite-group minerals (Co 2 CO 3 (OH) 2 (H 2 O) and Fe 2 CO 3 (OH) 2 ) and pure carbonates (sphaerocobaltite: CoCO 3 and siderite: FeCO 3 ), with the latter more stabilized with increasing Tris concentration. In mixed metal solutions without Tris at 25 °C where Fe:Ni or Fe:Co is 2:1, Fe increases the rates of Ni or Co carbonate precipitation. However, with increasing Tris concentration the presence of Ni or Co inhibits Fe carbonate precipitation. At 80 °C without Tris, Ni or Co substitute into the iron chukanovite (Fe 2 CO 3 (OH) 2 ) lattice, increasing Ni or Co carbonate precipitation rates. Increasing Tris concentration only slightly inhibits Fe and Co precipitation, but slows Ni precipitation up to 10 times, with Fe progressively partitioning into more pure carbonate phases with distinct crystalline morphologies. These findings suggest bidentate amine-bearing ligands may be effective at Ni and Co recovery during carbon mineralization of Fe-bearing ultramafic deposits at relatively low temperatures and slightly alkaline pH.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Local Electric Field Effects on Water Dissociation in Bipolar Membranes Studied Using Core–Shell Catalysts

The local electric field strength is thought to affect the rate of water dissociation (WD) in bipolar membranes (BPMs) at the catalyst–nanoparticle surfaces. Here, we study core–shell nanoparticles, where the core is metallic, semiconducting, or insulating, to understand this effect. The nanoparticle cores were coated with a WD catalyst layer (TiO2 or HfO2) via atomic layer deposition (ALD), and the morphology was imaged with transmission electron microscopy. Irrespective of the core material, these core–shell catalysts displayed comparable WD overpotentials at optimal mass loading, despite the hypothesized differences in the electric field strength across the catalyst particle suggested by continuum electrostatic simulations. Substantial atomic interdiffusion between the core and shell was ruled out by X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and diffuse reflectance optical measurements. However, the optimal mass loading of catalyst was roughly 1 order of magnitude higher for the conductive and high dielectric core materials than for the low dielectric insulating cores. These findings are consistent with the hypothesis that electric field screening within the core material focuses the electric field drop between particles such that larger film thicknesses can be tolerated. Collectively, these data support the idea that it is the local electric field at the molecular level that controls proton-transfer rates and that the metal core/dielectric-shell constructs introduced here modulate that field. Further materials and synthetic design may enable optimization of the electric field strength across the proton-transfer trajectory at the material surface.

Sarma, Prasad V↗
DOE OSTI2024

Assessment of wafer scale MoS 2 atomic layers grown by metal–organic chemical vapor deposition using organo-metal, organo-sulfide, and H 2 S precursors

Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit attractive electrical and optical properties which have generated significant interest for applications in microelectronics, optoelectronics, energy storage, and sensing. Considering the potential of these materials to impact such applications, it is crucial to develop a reliable and scalable synthesis process that is compatible with modern industrial manufacturing methods. Metal–organic chemical vapor deposition (MOCVD) offers an ideal solution to produce TMDs, due to its compatibility with large-scale production, precise layer control, and high material purity. Optimization of MOCVD protocols is necessary for effective TMD synthesis and integration into mainstream technologies. Additionally, improvements in metrology are necessary to measure the quality of the fabricated samples more accurately. In this work, we study MOCVD of wafer-scale molybdenum disulfide (MoS 2 ) utilizing two common chalcogen precursors, H 2 S and DTBS. We then develop a metrology platform for wafer scale samples quality assessment. For this, the coalesced films were characterized using Raman spectroscopy, atomic force microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Kelvin probe force microscopy. We then correlate the structural analysis of these grown films with electrical performance by using aerosol jet printing to fabricate van der Pauw test structures and assess sheet resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Neutron-Friendly Li-Ion Battery Coin Cell for In Situ 3D Visualization of Li Plating

Advanced battery characterization using in situ/operando neutron imaging is critical for uncovering degradation modes such as lithium (Li) plating in Li-ion batteries (LIBs). However, conventional LIBs hinder operando neutron radiography (NR) and in situ neutron micro-computed tomography (N-μCT) for visualizing Li plating near the graphite-separator interface due to strong attenuation from hydrogen-rich components like PP–PE–PP separators, electrolyte, and Fe-based spacers. In this work, we designed and tested a neutron-friendly battery (NFB) optimized for in situ Li detection during extreme fast charging (XFC). Guided by neutron attenuation cross-sections and material transmission, the NFB enables clear visualization at the graphite–separator interface, which is typically opaque in standard LIBs. Electrochemical tests show the NFB exhibits voltage/current responses like standard cells for up to 50 XFC cycles. However, its lower reversibility and capacity are likely due to Cu-coated Al spacer degradation from delamination or corrosion. We propose titanium spacers as a more stable alternative, albeit requiring custom machining. Using this optimized cell, we achieved simultaneous neutron tomography of multiple cells, capturing in situ 3D images of dead Li accumulation, particularly near graphite edges. These heterogeneous deposits and disconnected Li clusters suggest localized current density hotspots during XFC.

25 ENERGY STORAGE↗
DOE OSTI2025

Slicing Solutions for Wire Arc Additive Manufacturing

Both commercial and research applications of wire arc additive manufacturing (WAAM) have seen considerable growth in the additive manufacturing of metallic components. However, there remains a clear lack of a unified paradigm for toolpath generation when slicing parts for WAAM deposition. Existing toolpath generation options typically lack the appropriate features to account for all complexities of the WAAM process. This manuscript explores the key slicing challenges specific to toolpaths for WAAM geometry and pairs each consideration with multiple solutions to mitigate most negative effects on completed components. These challenges must be addressed to minimize voids, prevent bead collapse, and ensure deposited components accurately approximate the desired geometry. Slicing considerations are grouped into four general categories: geometric, process, thermal, and productivity. Geometric considerations are addressed with overhang compensation, corner-sharpening, and toolpath-smoothing features. Process considerations are addressed with start point configuration and controls for the bead lengths and end points. Thermal and productivity considerations are addressed with island optimization, multi-material printing, and connected insets. Finally, tools for the post-processing of generated G-code are explored. Overall, these solutions represent a critical set of slicing features used to improve generated toolpaths and the quality of the components deposited with those toolpaths.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Angular-spectral filtering of recoil protons for optimization of fast neutron imaging employing proton converters

Fast neutron imaging is an important capability for diverse applications such as inertial confinement fusion diagnostics, cargo security, nuclear nonproliferation and arms control, and industrial inspection. Traditional phosphor image plates can be enhanced for fast neutron imaging using hydrogenous plastic converters which allow fast neutrons to scatter off hydrogen nuclei to produce energetic protons that can be recorded by the image plate. However, protons emitted by image plates are not constrained in their emission angle, which contributes to the blur of the resulting image. Here, we investigate two methods that can alter the spatial extent of converted protons that deposit energy in the image plate: reducing the converter thickness, and introducing a proton filter between the plastic converter and image plate to reduce the contribution of lower-energy, off-axis protons to the image. Here we determine the optimal plastic converter thickness for maximizing the signal intensity to be 2–3 mm through Monte Carlo simulations, and we benchmark this result against experimental measurements with a deuterium-tritium (DT) neutron generator. Next, we evaluate the image smearing and signal loss for various converters to show that solely reducing the converter thickness has the expected effect of reducing the blur from proton image smearing of the sharpness of an edge recorded on the image plate at the cost of reducing the signal intensity. The use of a proton filter is shown to achieve a similar improvement of edge sharpness as reducing the converter thickness while also sacrificing the signal intensity. We conclude that the use of proton energy filtering can improve the sharpness of fast neutron images in situations where the converter thickness cannot be reduced below some practical minimum. For more intense neutron sources, the signal intensity is of less concern, and optimizing the resolution of the image plate and therefore of the imaging system could have greater value. In these applications, proton filters may allow for improved fast neutron imaging measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Estimation of extreme temperatures in direct solar methane pyrolysis within a porous medium

Porous media have wide application in renewable energy conversion processes, such as solar-thermal fuels production and decarbonization. Heat transport mechanisms within porous media can be highly complex, particularly under extreme conditions encountered in concentrated solar thermal reactors in which direct measurement of temperature is challenging. Here, we implement and report an inverse heat conduction model to estimate the temperature distribution throughout a porous substrate domain in a direct solar methane pyrolysis process. By solving a two-dimensional heat transfer problem and applying an inverse optimization algorithm, we estimate the quasi-steady state spatial temperature distribution in a fibrous porous carbon substrate. The results are validated indirectly by experimentally measured graphite deposition and a simplified reaction kinetic model.

finite difference method↗
DOE OSTI2024

Multimodal sensor fusion for real-time standoff estimation in directed energy deposition

In Laser Powder-based Direct Energy Deposition (LP-DED) systems, achieving consistency, precision and quality of produced parts requires tight control over printing parameters. One of the critical parameters is the standoff distance. Maintaining an optimal standoff height is crucial for achieving correct laser power density and powder catchment efficiency, as both laser and powder streams are focused at this distance. Here, this study introduces a novel approach using multimodal sensor fusion to predict standoff height in real-time. The proposed system integrates two low-profile, cost-effective sensors: an RGB coaxial camera and a high frequency and high dynamic range microphone. By utilizing a simple fully connected neural network, trained on a limited dataset, data fusion of these sensors allowed for the real-time prediction of the standoff height. The results demonstrate high resolution and accuracy of the predictions across multiple geometries and a wide range of standoff heights. This approach offers a simple, and cost-effective solution for real-time standoff height monitoring and lays the groundwork for future integration into commercial LP-DED systems.

42 ENGINEERING↗
DOE OSTI2024

Performance Prediction of High‐Entropy Perovskites La 0.8 Sr 0.2 Mn x Co y Fe z O 3 with Automated High‐Throughput Characterization of Combinatorial Libraries and Machine Learning

Perovskite oxides form a large family of materials with applications across various fields, owing to their structural and chemical flexibility. Efficient exploration of this extensive compositional space is now achievable through automated high-throughput experimentation combined with machine learning. In this study, we investigate the composition–structure–performance relationships of high-entropy La 0.8 Sr 0.2 Mn x Co y Fe z O 3±𝞭 perovskite oxides (0 < x, y, z <1; x+y+z≈1) for application as oxygen electrodes in Solid Oxide Cells. Following the deposition of a continuous compositional map using thin-film combinatorial pulsed laser deposition, compositional, structural, and performance properties are characterized using six different techniques with mapping capabilities. Random forests effectively model electrochemical performance, consistently identifying Fe-rich oxides as optimal compounds with the lowest area-specific resistance values for oxygen electrodes at 700 °C. Additionally, the models identify a statistical correlation between oxygen sublattice distortion—derived from spectral analysis of Raman-active modes—and enhanced performance.

high entropy oxides↗
DOE OSTI2025

Uniform secondary current distribution at disk electrodes under Tafel kinetics enabled by concentric current-shielding rings

Non-uniform secondary current distribution at rotating disk electrodes (RDE) is a common problem when using resistive electrolyte media or large applied currents. In a recent publication, we have shown that auxiliary electrodes such as the ring of a rotating ring disk electrode (RRDE) can help suppress current non-uniformities at the disk enabling reliable electroanalytical measurements. However, this previous work considered linear kinetics where current distribution non-uniformities were moderate. In the present contribution, we consider current distribution non-uniformities encountered under Tafel kinetics. We show, for the case of 2,5-dihydroxy-1,4-benzoquinone (DHBQ) reduction, that optimally chosen ring conditions serve to provide effective shielding at the disk edge rendering the overall disk current distribution to be uniform. Numerical modeling and scaling analysis (using the Wagner number) are presented to aid a user in determining the optimal ring current density for achieving uniform disk current distribution under Tafel kinetics. This approach is especially useful when studying soluble-soluble redox transitions for which, unlike deposit distribution in electrodeposition, the current distribution non-uniformity is not visually apparent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Fluid Mechanics Challenges in Direct-Ink-Writing Additive Manufacturing

Direct-ink writing (DIW) has rapidly become a versatile 3D fabrication method due to its ability to deposit a wide range of complex fluids into customizable 3D geometries. This review highlights key fundamental fluid mechanics and soft matter challenges across the different stages of the DIW printing process. The rheology of fluids and suspensions governs the flow behavior through narrow nozzles, posing questions about extrudability, confined flow dynamics, and clogging mechanisms. Downstream, the formation and deposition of extruded filaments involve extensional flows and potential instabilities, while postdeposition dynamics introduces complexities related to yield stress and structural stability. These stages are inherently interdependent, as optimizing material composition without considering filament stability risks compromising the final structure. As DIW applications expand through advanced ink formulations, developing fundamental fluid mechanics frameworks is essential to replace trial-and-error approaches with predictive design methodologies to enable more precise control and improved reliability of the printing process.

3D printing↗
DOE OSTI2025

Operation of Argonne's Liquid Salt-Liquid Metal Separation Testbed for U/TRU Product Processing

Argonne National Laboratory has constructed a liquid salt-liquid metal separation testbed for use in the development and advancement of cathode processing of U/TRU co‑deposits generated by pyroprocessing of used nuclear fuel. The U/TRU product recovered from the electrorefiner contains adhered and entrained salt that must be removed prior to consolidation of the U/TRU alloy for use in advanced reactor fuel fabrication. The bottom pour operation utilizes the low melting points of U/TRU co‑deposits and higher densities of molten metals compared to molten salts to separate and consolidate the U/TRU product. Argonne’s testbed is designed to support the development and optimization of bottom-pouring configurations for batch and semi-continuous operations, integration of process monitoring and control technologies, and determination of operational requirements for implementing in an industrial setting. Scoping tests were performed to demonstrate operational aspects of the testbed, including operation using single-pour spout and dual-pour spout configurations, effectiveness of salt containment and extent of salt vaporization, and the use of sensor probes to detect the location of the interface between the metal and salt phases during pouring. Recommendations for process optimization testing for further development of bottom pour processing to separate U/TRU alloys from adhered salt were made based on the results of scoping tests. Completing the recommended activities will increase the technical readiness level (TRL) of the liquid salt-liquid metal separation operation and consolidation of U/TRU alloys to support industrialization of pyroprocessing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Origin of Large Effective Phonon Magnetic Moments in Monolayer MoS 2

Recent helicity-resolved magneto-Raman spectroscopy measurement demonstrates large effective phonon magnetic moments of ~2.5 μ B in monolayer MoS 2 , highlighting resonant excitation of bright excitons as a feasible route to activate Γ-point circularly polarized phonons in transition metal dichalcogenides. However, a microscopic picture of this intriguing phenomenon remains lacking. In this work, we show that an orbital transition between the split conduction bands (Δ 0 = 4 meV) of MoS 2 couples to the doubly degenerate E" phonon mode (Ω 0 = 33 meV), forming two hybridized states. Our phononic and electronic Raman scattering measurements capture these two states: (i) one with predominantly phonon contribution in the helicity-switched channels and (ii) one with primarily orbital contribution in the helicity-conserved channels. An orbital-phonon coupling model successfully reproduces the large effective magnetic moments of the circularly polarized phonons and explains their thermodynamic properties. Strikingly, the Raman mode from the orbital transition is superimposed on a strong quasi-elastic scattering background, indicating the presence of spin fluctuations. As a result, the electrons excited to the conduction bands through the exciton exhibit paramagnetic behavior although MoS 2 is generally considered as a nonmagnetic material. By depositing nanometer-thickness nickel thin films on monolayer MoS 2 , we tune the electronic structure so that the A exciton perfectly overlaps with the 633 nm laser. The optimization of resonance excitation leads to pronounced tunability of the orbital-phonon hybridized states. Our results generalize the orbital-phonon coupling model of effective phonon magnetic moments to material systems beyond the paramagnets and magnets.

2D transition metal dichalcogenide↗
DOE OSTI2024

Optimizing protic ionic liquid electrolyte for pre-intercalated Ti 3 C 2 T x MXene supercapacitor electrodes

Electrical double-layer capacitors (EDLCs) are of increasing importance in energy storage from renewable sources. The properties of the electrode and electrolyte materials influence the energy and power densities of EDLCs. We examined the specific capacitance and ion dynamics of a protic ionic liquid confined in pre-intercalated Ti 3 C 2 T x MXene. Our electrochemical measurements demonstrated that the creation of a protic ionic liquid, 1-butyl-3-H-imidazolium bis(trifluoromethanesulfonyl)imide (BuIMH-NTf2), using a mixture of ionic liquid, 1-butyl imidazole (BuIM), and salt, bis(trifluoromethanesulfonyl)imide (HNTf2), in a ratio of 0.8:0.2 led to the optimal capacitance. Remarkably, quasi-elastic neutron scattering measurements revealed increased particle mobility at this composition, attributed to the more efficient accumulation of BuIMH + on the electrode surface. This deposit of additional ions results in fewer BuIM molecules away from the surface, enhancing their mobility due to reduced crowding. This composition-dependent electrochemical behavior will guide the formulation of more efficient protic ionic liquid systems, enabling faster ion transport in energy storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Clarifying the formation of equiaxed grains and microstructural refinement in the additive manufacturing of Ti-Cu

Controlling microstructural evolution in metallic additive manufacturing (AM) is difficult, especially in producing refined as-built grains instead of coarse, directional grains. Traditional solutions involve adding inoculants to AM feedstocks, but titanium (Ti) alloys cannot employ this approach without producing detrimental secondary phases. Ti-Cu (Ti-copper) alloys offer a solution through constitutional supercooling and/or solid state thermal cycling under AM conditions. This work analyzes a compositionally graded directed energy deposition (DED) Ti-Cu build, single-melt laser tracks, and dilatometric heat treatments to evaluate if, when, and by what mechanism(s) microstructural refinement occurs. Refinement by inoculation of unmelted powder particles was also considered. Constitutional supercooling produced no net microstructural refinement as any equiaxed dendrites which form are remelted with new deposition. This finding agreed with solidification modeling of powder bed fusion-laser beam (PBF-LB) and DED builds. Solid state thermal cycling refined microstructures only during ex-situ dilatometric heat treatments, suggesting build parameter optimization is needed to achieve refinement in-situ. Accidental heterogeneous nucleation on unmelted Ti powder, originating from the different thermophysical properties of Ti and Cu, provided the most significant microstructural refinement. This work systematically assesses the microstructural refinement mechanisms of Ti-Cu in AM builds and offers insights into microstructural control in eutectoid alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temperature Dependent Spin Dynamics in La 0.67 Sr 0.33 MnO 3 /Pt Bilayers

Complex ferromagnetic oxides such as La 0.67 Sr 0.33 MnO 3 (LSMO) offer pathways for creating energy‐efficient spintronic devices with new functionalities. LSMO exhibits high‐temperature ferromagnetism, half metallicity, sharp resonance linewidth, low damping, and a large anisotropic magnetoresistance response. Combined with Pt, a proven material with high spin‐charge conversion efficiency, LSMO can be used to create robust nano‐oscillators for neuromorphic computing. Ferromagnetic resonance (FMR) and device‐level spin‐pumping FMR measurements are performed to investigate the magnetization dynamics and spin transport in NdGaO 3 (110)/LSMO(15 nm)/Pt(0 and 5 nm) thin films ranging from 300 K to 90 K and compare the device performance with Py(7 nm)/Pt(5 nm) sample. The spin current pumped into Pt is quantified to determine the temperature‐dependent influence of interfacial interactions. The generated spin current in the micro‐device is maximum at 170 K for the optimally grown LSMO/Pt films. Additionally, this bilayer system exhibits low magnetic Gilbert damping (0.002), small linewidth (12 Oe), and a large spin Hall angle (≈3.2%) at 170 K. Ex situ deposited LSMO/Pt bilayers demonstrate excellent dynamic response, exhibiting fourfold enhancement in signal output, eightfold reduction in damping, and a threefold reduction in linewidth as compared to the Pt/Py system. Such robust device‐level performance can pave way for energy‐efficient spintronic‐based devices.

complex perovskite thin films↗