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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation

Metal/oxide interface is of fundamental significance to heterogeneous catalysis because the seemingly “inert” oxide support can modulate the morphology, atomic and electronic structures of the metal catalyst through the interface. The interfacial effects are well studied over a bulk oxide support but remain elusive for nanometer-sized systems like clusters, arising from the challenges associated with chemical synthesis and structural elucidation of such hybrid clusters. We hereby demonstrate the essential catalytic roles of a nanometer metal/oxide interface constructed by a hybrid Pd/Bi 2 O 3 cluster ensemble, which is fabricated by a facile stepwise photochemical method. The Pd/Bi 2 O 3 cluster, of which the hybrid structure is elucidated by combined electron microscopy and microanalysis, features a small Pd-Pd coordination number and more importantly a Pd-Bi spatial correlation ascribed to the heterografting between Pd and Bi terminated Bi 2 O 3 clusters. The intra-cluster electron transfer towards Pd across the as-formed nanometer metal/oxide interface significantly weakens the ethylene adsorption without compromising the hydrogen activation. As a result, a 91% selectivity of ethylene and 90% conversion of acetylene can be achieved in a front-end hydrogenation process with a temperature as low as 44 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2022

3D simulations of spinlike flames in Co/Al multilayers with enhanced conduction losses

Reactive Co/Al multilayers are uniformly structured materials that may be ignited to produce rapid and localized heating. Prior studies varying the bilayer thickness (i.e., sum of two individual layers of Co and Al) have revealed different types of flame morphologies, including: (a) steady/planar, (b) wavy/periodic, and (c) transverse bands, originating in the flame front. These instabilities resemble the “spin waves” first observed in the early studies of solid combustion (i.e., Ti cylinder in a N 2 atmosphere), and are likewise thought to be due to the balance of heat released by reaction and heat conduction forward into the unreacted multilayer. However, the multilayer geometry and three-dimensional (3D) edge effects are relatively unexplored. In this work, a new diffusion-limited reaction model for Co/Al multilayers was implemented in large, novel 3D finite element analysis (FEA) simulations, in order to study the origins of these spinlike flames. This reaction model builds upon previous work by introducing three new phase-dependent property models for: (1) the diffusion coefficient, (2) anisotropic thermal conductivity tensor, and (3) bulk heat capacity, as well as one additional model for the bilayer-dependent heat of reaction. These novel 3D simulations are the first to predict both steady and unsteady flames in Co/Al multilayers. Moreover, two unsteady modes of flame propagation are identified, which depend on the enhanced conduction losses with slower flames, as well as flame propagation around notched edges. Finally, future work will consider the generality of the current modeling approach and also seek to define a more generalized set of stability criteria for additional multilayer systems.

42 ENGINEERING↗
DOE OSTI2025

Green solvent-processable poly(3-hexylthiophene) derivative maintains high hole mobility in diodes

The development of environmentally sustainable fabrication methods for organic solar cells (OSCs) is critical to enable their large-scale adoption. Conventional solution-processed OSCs often rely on halogenated, toxic solvents that pose health and environmental risks, limiting their scalability. This is because π-conjugated polymers tend to have a low solubility in non-halogenated solvents. A common strategy to enhance solubility in alternative solvents is through the incorporation of polar solubilizing groups, often on every repeat unit of at least one monomer. However, too many polar side chains tend to disrupt favorable morphology and decrease charge transport properties. In this study, we demonstrate that a minimal degree of side chain functionalization can improve green solvent processability while preserving electrical performance. We tested this hypothesis using our previously reported random copolymer derivative of poly(3-hexylthiophene) (P3HT) where ∼10 mol% of the side chains are 6-pentanoatehexyl side chains. We find that this low-level functionalization significantly broadens the solvents that can be used to process P3HT to less toxic solvents such as o-xylene and anisole. Furthermore, the copolymer processed from greener solvents showed high hole mobilities (∼10⁻ 3 cm 2 /Vs by the Space-Charge Limiting Current method in diodes), comparable to P3HT films cast from toxic chloroform. These findings suggest that minimal side-chain modification is a viable strategy for expanding green solvent compatibility while preserving electrical performance, paving the way toward more sustainable organic semiconductor designs.

36 MATERIALS SCIENCE↗
NASA NTRS2022

Analysis of Base Metal Microstructures and Mechanical Properties of a Single-Piece, Spin-Formed Forward Pressure Vessel Bulkhead

In 2012, a pathfinder forward pressure vessel bulkhead (FPVBH) for the Orion Multi-Purpose Crew Vehicle (MPCV) was fabricated using aluminum (Al) alloy 2219. The demonstration article was offered as a replacement for the baseline configuration, which at that time was a multi-piece welded construction using aluminum-lithium (Al-Li) alloy 2195. In 2014, the NASA Engineering and Safety Center (NESC) funded a Phase I effort to explore spin-forming as a manufacturing method to produce a complex-shaped, single-piece FPVBH for the crew module (CM) [1]. The primary focus of the NESC effort was to expand spin-forming technology to the fabrication of an Al-Li 2195 FPVBH. As a result, limited testing and analysis was performed on the original Al 2219 article. In this study, a sufficiently large plate of Al 2219 was not available for the fabrication of a FPVBH. Therefore, the forming blank comprised two plates (from different lots) butt welded together using a single friction stir weld. The welded forming blank was then spin formed into the FPVBH configuration and heat treated to the T62 temper. Mechanical property testing of the spin-formed 2219-T62 FPVBH revealed that the tensile properties were comparable to the Metallic Material Properties Development and Standardization (MMPDS) A-basis allowable for Al 2219-T6 wrought products. However, post-spin forming application of the standard heat treatment produced large, recrystallized grains in the material. The response varied within the two plates; one plate lot exhibited nearly complete recrystallization, while the other lot contained bands of recrystallization. Although no reduction in tensile properties was observed due to these microstructural variations, a more detailed investigation was recommended to better understand the effect of spin forming on the recrystallization mechanism and the impact on other material properties. The current study examined the microstructure and mechanical properties of the fully processed Al 2219-T62 FPVBH with emphasis on comparing differences between the two plates. Testing was limited to the cone region of the FPVBH. The two specific tasks in this study were: a) Characterization of the microstructure and mechanical properties in the two plates used in the FPVBH. b) Isolation of the impact of each step in the thermo-mechanical processing (TMP) sequence of the FPVBH on recrystallization and grain growth. Mechanical property testing sampled regions containing both large, recrystallized and small, unrecrystallized grains. Tensile strengths and elongations were equivalent in both regions and exceeded MMPDS A-basis allowables. Fracture toughness was equivalent in both regions and fracture morphology was typical of aluminum alloys. The fatigue precrack region of the fracture toughness specimens appeared more faceted in the recrystallized plate. This suggests that property testing that is more sensitive to grain size, such as fatigue crack growth rate and stress corrosion cracking, may be warranted. Alcoa reviewed the production records for the two plate lots and confirmed that composition of both plates was within the allowable range for Al 2219 and that plate processing steps were all performed within production limits. However, the Fe content was notably higher in the fully recrystallized plate, resulting in a greater volume fraction of large Fe-bearing inclusions and Al-Cu constituent particles. Alcoa did not provide details regarding plate processing variables for the two plate lots. It was surmised that deformation by hot rolling was the most accurate TMP simulation of commercial spin forming within a laboratory setting. Both hot rolling and spin forming comprise combinations of shear and compressive deformation. The through-thickness strain caused by hot rolling is symmetrical about the mid-plane, as the rollers contact both sides of the material. Shear strains are maximum at the inner and outer surfaces and trend toward zero at the mid-thickness. In contrast, spin forming utilizes a single roller on the outer surface, producing a gradient in shear stress through the thickness. Shear strains in spin-formed material are highest at the outer surface due to direct contact with the roller, and trend toward zero at the inner surface. Consequently, there will undoubtedly be some discrepancies in the mechanical response of hot-rolled and spin-formed products in the through-thickness direction. Interrupted TMP simulations were performed on remnant plate from the FPVBH forming blank in order to isolate the effects of a post-weld anneal, spin-forming deformation/thermal cycling, and solution heat treatment (SHT) on development of the recrystallized microstructures. Analysis confirmed that large, recrystallized grains formed exclusively during SHT and only after a certain deformation level was exceeded. Remnant plate from both lots that received thermal processing only did not exhibit recrystallization but exhibited fully recrystallized microstructures when processed by hot rolling. This indicates that (1) the level of deformation exceeded the critical level for recrystallization in both plates and (2) that the level of deformation during hot rolling was greater than that which accumulated during spin forming of the FPVBH. Comparison of the hot-rolled plate with the spin-formed material showed that the recrystallized grain size was larger in the FPVBH, providing further evidence that deformation levels were lower in the FPVBH. The most plausible explanation for the differing degrees of recrystallization in the two plates is particle stimulated nucleation (PSN) at the Fe-bearing inclusions and large Al-Cu constituent particles. In the plate with higher solute content, the greater volume fraction of these particles reduces the deformation level required to promote recrystallization. During spin forming the critical deformation level was likely exceeded for the higher Fe content plate resulting in a fully recrystallized microstructure. The lower Fe content plate developed a microstructure that exhibited bands of recrystallization due to the combination of a non-uniform distribution of particles and deformation. The critical deformation required for recrystallization was likely only exceeded during spin forming in regions of higher particle content. While there were differences in Fe content between these lots of Al 2219 plate, the composition of both was within defined alloy limits and Alcoa reported no anomalies during plate production. The observed differences in recrystallization after spin forming may reflect the inherent variability between these two lots of plate. The spin-forming vendor, Spincraft, reported that similar variations in recrystallized microstructures have been observed during examination of multiple spin-forming trials of a different 2xxx series aluminum alloy. Hence, tighter chemical specification limits on impurity levels in Al 2219 plate may help ensure uniform, predictable microstructures. Finally, the tensile and fracture toughness properties were not affected by the microstructural variations noted.

single-piece↗
DOE OSTI2023

Critical Evaluation of a Novel Analysis Technique for Assessment of Printed Circuit Heat Exchangers in High-Temperature Nuclear Service

Application of printed circuit heat exchangers (PCHEs) to very high-temperature reactors (VHTRs) requires mechanical performance assessment methodologies. The PCHE morphology consists of thousands of millimeter-scale channels, for enhanced thermal efficiency, enclosed in a meter-scale PCHE core. PCHE geometry under thermomechanical creep-fatigue transients results in multi-axial interactions between its different segments, such as channeled core, walls, and headers. These global-level interactions influence the local channel-level responses. Hence, developing a PCHE performance assessment methodology, following the ASME Code, Section III, Division 5 provisions, is a critical gap to be filled. There is no analysis or design methodology available in ASME Code to assess a PCHE for its global and local level performances under high temperature and pressure loadings. This paper critically evaluates a recently proposed two-step analysis technique to estimate global interactions and local channel-level responses of PCHEs. In this novel analysis technique, the channeled PCHE core is replaced with orthotropic solid blocks of representative stiffness properties for the global thermomechanical analysis. Here, subsequent channel scale submodel analysis with detailed channel geometry, loading, and elastic-perfectly plastic (EPP) material model estimates the local responses for PCHE performance assessment. This paper critically evaluates this novel technique for its effectiveness in PCHE performance assessment. Finite element (FE) models imitating various analysis issues are developed, and FE analysis results are scrutinized. An important outcome of this study is the validation of the novel two-step PCHE analysis technique for application to the performance assessment of PCHEs in VHTRs.

42 ENGINEERING↗
DOE OSTI2023

Investigation of Lubricant Additive Interactions on Gasoline Particulate Filters

To understand how the composition of novel lubricant additives and their ash interact with gasoline particulate filters (GPFs), an accelerated aging protocol was conducted using three lubricant additive formulations and two GPF types. The additive packages (adpaks) consisted of Ca+Mg detergent in a 3:1 or 0:1 ratio and an anti-wear component—either zinc dialkyl dithiophosphate (ZDDP) or a novel phosphonium-phosphinate ionic liquid (IL) substitute. The particulate sampling captured amount/compositions of particulate matter (PM) generated, total particulate number, and size distribution. Five ash loadings were completed. GPF position and adpak composition affected the backpressure, ash composition, ash morphology, and captured mass. The particulate sampling indicated that the ash component consisted primarily of particles less than 50 nm in size and that the Mg-only adpak resulted in more particulate of 50–400 nm in size. Postmortem materials characterization indicated GPFs in the underfloor position had deeper penetration of ash into the walls compared to the close-coupled position. Additionally, the Mg-only adpak had a higher filter collection efficiency (>90%) and the ash particles consisted of a higher concentration of dense ash material. In contrast, four of the 3:1 Ca:Mg lubricant adpaks resulted in a collection efficiency of only 40–50%. Although the collection efficiency was higher with the Mg-only adpak, the ash layer in the GPF was not thicker, nor was the penetration into the wall more significant, and surprisingly the full useful life (FUL) backpressure was lower than with Ca:Mg adpaks. The higher density of the Mg-derived ash was the only detectable difference. A possible explanation of this observation is that Mg ash has a lower melting point and is more susceptible to densification during combustion or GPF regeneration. The substitution of IL in place of the ZDDP did not lead to any notable changes in collection efficiency or location of the ash.

42 ENGINEERING↗
DOE OSTI2020

Liquid-phase turbulence measurements in air-water two-phase flows using particle image velocimetry

Liquid-phase turbulence plays a vital role in determining various gas-liquid two-phase flow parameters, such as void fraction distribution, bubble morphology, bubble-bubble interactions, and interfacial area concentration. In this study, a two-phase flow database including both the gas- and liquid-phases measurements was developed focusing on three bubbly flow conditions in an air-water two-phase flow loop with a vertical one-inch diameter circular pipe test section. A particle image velocimetry (PIV) system integrating an optical phase separation method, i.e., the planar laser-induced fluorescence (PLIF) technique using fluorescent particles and optical filtration, was applied to measure the liquid-phase turbulence information, including the time-averaged velocity, Reynolds stress, and turbulent kinetic energy for the liquid phase. The PIV measurements were taken at three ports along the test section at 14.5, 51.5, and 88.5 pipe inner diameters downstream of a bubble injector. In addition, a double-sensor conductivity probe was used to measure radial distributions of the local time-averaged void fraction and gas velocity. The measured liquid-phase turbulence was used to benchmark Sato's turbulence model considering the bubble-induced shear stress for the three tested bubbly flows. The benchmark results showed good agreement between the PIV measurements and model predictions. Lastly, in the two bubbly flows tested that have low void fractions being less than 3%, the effect of the bubble-induced turbulence was found not significant. However, the bubble-induced shear stress becomes important with the increase of the void fraction.

42 ENGINEERING↗
DOE OSTI2023

A Novel Experimental Approach to Understand the Transport of Nanodrugs

Nanoparticle-based drugs offer attractive advantages like targeted delivery to the diseased site and size and shape-controlled properties. Therefore, understanding the particulate flow of the nanodrugs is important for effective delivery, accurate prediction of required dosage, and developing efficient drug delivery platforms for nanodrugs. In this study, the transport of nanodrugs including flow velocity and deposition is investigated using three model metal oxide nanodrugs of different sizes including iron oxide, zinc oxide, and combined Cu-Zn-Fe oxide synthesized via a modified polyol approach. The hydrodynamic size, size, morphology, chemical composition, crystal phase, and surface functional groups of the water-soluble nanodrugs were characterized via dynamic light scattering, transmission electron microscopy, scanning electron microscopy-energy dispersive X-ray, X-ray diffraction, and fourier transform infrared spectroscopy, respectively. Two different biomimetic flow channels with customized surfaces are developed via 3D printing to experimentally monitor the velocity and deposition of the different nanodrugs. A diffusion dominated mechanism of flow is seen in size ranges 92 nm to 110 nm of the nanodrugs, from the experimental velocity and mass loss profiles. The flow velocity analysis also shows that the transport of nanodrugs is controlled by sedimentation processes in the larger size ranges of 110–302 nm. However, the combined overview from experimental mass loss and velocity trends indicates presence of both diffusive and sedimentation forces in the 110–302 nm size ranges. It is also discovered that the nanodrugs with higher positive surface charges are transported faster through the two test channels, which also leads to lower deposition of these nanodrugs on the walls of the flow channels. The results from this study will be valuable in realizing reliable and cost-effective in vitro experimental approaches that can support in vivo methods to predict the flow of new nanodrugs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solutions to Droop and the Green Gap by Novel Carrier Injection

Long-wavelength (green, yellow, red) visible light-emitting diodes (LEDs) have historically been inefficient compared to blue light-emitters in the III-nitrides. This is due to many factors, including poor material quality due to the low growth temperatures required for high Incomposition InGaN quantum wells (QWs), and the polar nature of the III-nitride crystal structure. Spontaneous and piezoelectric polarization in the III-nitrides causes enhanced quantum-confined Stark effect (QCSE), which spatially separates electrons and holes and reduces radiative recombination (ie: light output) from the devices. Polarization in the crystal also induces additional potential barriers that electrons and holes must cross over before entering the QWs where they can recombine to emit light. Both of these polarization effects worsen as emission wavelength increases, making blue III-nitride LEDs are the most efficient and red III-nitride LEDs the least efficient. The focus of this project has been solving the latter polarization-related issue through the implementation of V-defects in long wavelength LEDs. V-defects are morphological defects which are commonly observed in c-plane III-nitrides. They are observed as hexagonal pyramid-shaped depressions on the c-plane surface, with six semipolar sidewalls. They typically form at the apex of threading dislocations (TDs) under conditions of kinetically-limited growth and low growth-temperature. They were initially thought to be detrimental to LED performance and much early work focused on eliminating them entirely from III-nitride devices. However, over the past decade work has emerged that indicate that they can improve LED performance by allowing electrons and holes to bypass the polarization-induced barriers present in the c-plane and directly enter the QWs of an LED. This is due to the semipolar nature of the V-defect sidewall: these sidewalls are thin and lack the polarization-induced barriers which prevent carriers easily moving between layers. V-defects have since been determined to be an efficient avenue by which to inject electrons and holes into the c-plane QWs where they can recombine to emit light. Throughout this project we have explored lateral injection through a variety of methods: simulation (Task 2), epitaxial growth of V-defect and non-V-defect LEDs (Tasks 1, 3, 4, 5, 6), and advanced characterization methods (Task 7). All tasks have been completed. A description of each task completed follows from this section.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Subgrain geometrically necessary dislocation density mapping in spalled Ta in three dimensions

Here, in this work, the intragranular distributions of the densities of geometrically necessary dislocations (GNDs) generated in a polycrystalline tantalum (Ta) sample loaded in shock compression to spall are investigated. The sample studied is a highly resolved three-dimensional (3D) map of the orientations, grain boundary morphology, and voids across a 0.276mm 3 (with sample dimensions of 688.5µm x 669µm x 600µm) region of the microstructure about the spall plane obtained by TriBeam tomography. We present a formulation for calculating the crystallographic screw and edge character GND densities at a material point within body centered cubic (BCC) crystals when provided any number of potential slip systems or modes. Combining the 3D characterization, GND formulation, and a sample containing ≈ 6000 grains, we sought statistically relevant correlations between GND density per grain with grain size, grain orientation, void formation, and proximity from the spall plane. We show that GND density per grain increases with decreasing distance from the spall plane. Most grains had heterogeneously distributed GND densities but were free of any detectable voids, at least within the ≈ 1.5µm resolution of the characterization technique. It is found that the GND density for most grains is insensitive to grain size and grain orientation. Only the fraction of grains with the highest GND densities tended to have a [001] parallel to shock-direction orientation. Intragranular 3D maps of GNDs reveals that grains that contain voids have high GND density concentrations in the intragranular region immediately surrounding the void. The local intragranular GND mapping also showed voids that are connected to grain boundaries preferred to grow into the grain with the larger size, regardless of orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tunable Semiconducting Behavior and Linear-Nonlinear Optical Properties of Ag–Sn Dual-Doped Nanocrystalline CdO Thin Films for Optoelectronics

Semiconductor-based thin films have a great impact on determining the anticipated optoelectronic device construction and the advancement of cutting-edge applications. Herein, Ag and Sn dual-doped nanocrystalline transparent conducting CdO thin films were prepared on glass substrates using a cost-effective spray coating method, and their structural, morphological, optical, and semiconducting behaviors were investigated. The successful incorporation of Ag and Sn resulted in the polycrystalline nature of the deposited films without the additional peaks, as verified by X-ray diffraction (XRD) analysis. The XRD report also revealed the enhanced crystallinity (65%) at the higher doping level (3 wt % Ag and Sn-doped CdO film). All the deposited CdO films exhibited homogeneous, spherical, or round-shaped grains, with agglomeration revealed by scanning electron microscopy analysis. UV–visible spectroscopy was utilized to determine the linear and nonlinear optical properties of the deposited CdO thin films, and a reduction in the band gap from 3.891 to 3.772 eV was observed. A significant enhancement in the first- and third-order nonlinear susceptibility and nonlinear refractive index of the doped CdO films was also observed with increasing doping concentration. Hall effect data were collected at room temperature to investigate the electrical properties of all of the CdO films. The charge carrier concentration of CdO thin films was increased from 142.08 × 10 18 to 169.10 × 10 18 cm –3 , and the highest conductivity was found to be 192 s/cm on doping 3 wt % Ag–Sn. All the CdO thin films exhibited n-type conductivity, while an incredible n-type to p-type charge carrier transition was noticed at a higher doping level (3 wt % Ag–Sn). The findings of the current work are expected to advance the synthesis of semiconductor thin films through cost-effective spray coating methods for optoelectronic device applications.

deposition↗
DOE OSTI2022

Thin film combinatorial sputtering of Al-Ce alloys: Investigating the phase separation of as-deposited solid solutions and determining the coefficient of thermal expansion

Al x Ce 100–x thin films with a composition range of ~75.0 < x < 99.5 at% (36.5 < x < 97.5 wt%) were synthesized via combinatorial co-sputtering from an Al and an Al 50 Ce 50 target. The crystal structure, phase fraction, film morphology, electrical resistivity, and temperature-dependent coefficients of thermal expansion (CTE) are all correlated to the Al x Ce 100–x composition. The as-deposited films form a metastable solid-solution, and annealing leads to the formation of the thermodynamically stable two-phase system of Al and the α-Al 11 Ce 3 intermetallic. Temperature dependent x-ray diffraction (XRD) reveals that the two phases expand independently of one another, and the thin film Al temperature-dependent CTE is similar to bulk Al. The thin film Al 11 Ce 3 intermetallic phase has a nearly constant CTE of ~1.5 × 10 –5 /°C within the temperature range studied (25–550 °C). To confirm the thin film Al 11 Ce 3 results, bulk stoichiometric Al 11 Ce 3 and +/- 1 wt% Ce samples were prepared and the CTE of each was measured with the same conditions. A Rietveld analysis of the bulk data enabled an estimation of the CTE in each of the 3 orthorhombic lattice parameters, which displayed anisotropic behavior. The thin film and bulk CTE measurements were in very good agreement. Estimations of the temperature dependent CTE of the two-phase alloys are made via the Reuss and Voigt models. Finally, by demonstrating the efficacy of the approach, more complex multi-component rapid materials discovery of low CTE Al-alloys can be pursued via the combinatorial thin film synthesis and XRD measurement.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Flame Spray Pyrolysis (FSP) is a method for large-scale production of nanoparticles and nanoscale powders employed in a wide range of industrial applications. Particle size and morphology are complex functions of the physicochemical phenomena occurring in the FSP reactor. An extensive study of FSP-related phenomena can be utilized to develop effective strategies for achieving desired particle size/morphology and scaling up the overall yield of an FSP system. In this work, a computational fluid dynamics (CFD) model of an FSP reactor is developed to simulate the coupling of key phenomena involved in the particle synthesis process: liquid spray breakup and evaporation, mixing, combustion, and particle formation/growth of silica nanoparticles. Herein, the particle sizes and their distributions from the CFD simulations are validated against experimental data. Subsequently, the simulations are utilized to investigate the impact of process parameters on the resultant flame dynamics and particle growth. Firstly, the CFD results show that the particle sizes are strongly correlated with the precursor concentration in the solvent. At lower precursor concentrations, the spread of the distribution is relatively insensitive to the value of the concentration. At higher concentrations, the spread is higher as the collision probability between particles is higher. Secondly, increasing the pilot flow rate increases the length of the pilot flames impacting the local ignition location of the spray flame. Lastly, it is shown that the dispersion gas flow rate strongly influences the spray flame shape. This shape can be used for control of particle growth as it helps determine the regions of high temperature and the residence time of the particles in the high temperature region enabling the design and process optimization of the FSP reactor.

42 ENGINEERING↗
DOE OSTI2025

Microstructural Evolution of Steel During Magnetic Field-Assisted Processing

Advancing magnetic field-assisted processing, as an energy-efficient method for tailoring steel microstructures, requires a thorough understanding of how the high magnetic field impacts microstructural evolution, particularly its effect on prior austenite grain structures. The current investigation of a near-eutectoid composition, Fe-C alloy, uses electron backscatter diffraction to examine the morphology and orientation of martensite and pearlite microstructures, and to reconstruct the parent austenite microstructures present during equivalent heating under varied magnetic field strengths (0-T, 2-T, 5-T, and 9-T). It was observed that the magnetic field has a negligible effect on martensite lath/block width, slightly decreases prior austenite grain size, and increases the fraction of austenite grains with annealing twins. Additionally, the magnetic field increases the phase fraction of proeutectoid ferrite but has a negligible effect on pearlite block size and the distribution of boundary misorientation angles. No preferred texture was induced by the magnetic field, regardless of the applied field direction, in the proeutectoid ferrite phase or the martensite and prior austenite microstructures. Furthermore, the observed results contradict previous literature, and the differences are discussed.

Magnetic Materials↗
DOE OSTI2025

Distributed Stochastic Optimization of a Neural Representation Network for Time-Space Tomography Reconstruction

4D time-space reconstruction of dynamic events or deforming objects using X-ray computed tomography (CT) is an important inverse problem in non-destructive evaluation. Conventional back-projection based reconstruction methods assume that the object remains static for the duration of several tens or hundreds of X-ray projection measurement images (reconstruction of consecutive limited-angle CT scans). However, this is an unrealistic assumption for many in-situ experiments that causes spurious artifacts and inaccurate morphological reconstructions of the object. To solve this problem, we propose to perform a 4D time-space reconstruction using a distributed implicit neural representation (DINR) network that is trained using a novel distributed stochastic training algorithm. Our DINR network learns to reconstruct the object at its output by iterative optimization of its network parameters such that the measured projection images best match the output of the CT forward measurement model. Here, we use a forward measurement model that is a function of the DINR outputs at a sparsely sampled set of continuous valued 4D object coordinates. Unlike previous neural representation architectures that forward and back propagate through dense voxel grids that sample the object's entire time-space coordinates, we only propagate through the DINR at a small subset of object coordinates in each iteration resulting in an order-of-magnitude reduction in memory and compute for training. DINR leverages distributed computation across several compute nodes and GPUs to produce high-fidelity 4D time-space reconstructions. We use both simulated parallel-beam and experimental cone-beam X-ray CT datasets to demonstrate the superior performance of our approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of Chromium and Sulfur Getter for Solid Oxide Fuel Cell (SOFC) System

Under the “real world” SOFC operating conditions, gaseous Cr and S species coexist in air stream. The combined Cr and S effect on the electrochemical poisoning of candidate LSM and LSCF electrodes has been investigated. Electrochemical and structural analysis revealed that the combined Cr and S interactions with the LSCF electrode remains significantly different from those of the individual Cr and S interactions. S reacts with the surface SrO accompanied by morphological changes whereas the hexavalent gaseous Cr species mainly deposit at the LSCF/GDC interface as is the case with Cr-only poisoning. For LSM electrode, the combined interactions of Cr and S remains similar to the sum of individual Cr and S effects as SO 2 reacts with Sr-rich regions of the bulk LSM, while Cr deposits at the electrochemically active sites. The use of getter, consisting of alkaline earth and transition metal oxides, has been proposed as a cost-effective approach to mitigate electrode poisoning. SrMnO 3 (SMO) is suggested as a robust getter material for the co-capture of airborne gaseous S and Cr species entering high-temperature electrochemical systems. The honeycomb getter forms, covered with SMO nanoparticles, were fabricated using dip coating. The SMO getter successfully maintained the electrochemical activity of LSM under the presence of gaseous Cr and S species, validating the efficacy of the getter. Post-test characterization revealed that the absorption of S and Cr contaminants led to the elongation of granular SMO particles, forming SrO nanorods and SrCrO 4 whiskers leaving Mn oxides underneath where inward-migrating Cr reside, indicating the high mutual affinity of Sr and Mn. The growth of reaction products during the long term exposure favors continued absorption of incoming S and Cr contaminants. The Mn 2 O 9 dimers, existing on the surface, are considered to help absorb S and Cr impurities, along with the Sr-terminated surface. The SMO getter also displays robust stability in humid environments at high temperatures without phase transformation or hydrolysis, fulfilling the requirement for operation in high-temperature electrochemical systems.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Structural and Electrocatalytic Studies of Pulsed Laser Deposited Epitaxial RuO 2 Thin Films

Two sets of high-quality epitaxial ruthenium oxide (RuO 2 ) thin films with different thicknesses were synthesized in situ on cost-competitive sapphire substrates by using a pulsed laser deposition technique. The first set of films, with a thickness of 40 nm and a sheet resistance of 15.7 Ω/□, was prepared using 2100 laser pulses, while the second set of films, with a thickness of 87 nm and a sheet resistance of 6.7 Ω/□, was prepared using 4800 laser pulses. All other deposition parameters were kept the same. The post-deposition structural and morphological measurements showed that both sets of films grew at the same growth rate, had the same crystallinity, similar grain boundary density, and slightly different surface roughness. The thicker RuO 2 films achieved an overpotential of 280 mV for the oxygen evolution reaction at a current density of 100 μA/cm 2 , comparable to or exceeding the performance of films grown on more expensive substrates. Comparatively, the thinner RuO 2 films, which have a significantly higher charge transfer resistance (250 Ω versus 100 Ω for thick films), display a higher overpotential of 320 mV. These results indicate that the lower electrical resistance of thicker films promotes charge transfer through the film body, leading to superior electrocatalytic properties.

charge-transfer↗
DOE OSTI2021

Atomistic modeling of interface strengthening in Al-Si eutectic alloys

Al-Si cast alloys are usually composed of α-Al and Al-Si eutectic. Si flakes and Al matrix generally hold cube-on-cube orientation relationship with the primary interface (111) Al ∥(111) Si . Extensive experimental studies demonstrated that Si flakes cannot significantly improve mechanical properties of Al-Si cast alloys. We hypothesize that the weak strengthening effect associated with Si flakes might be attributed to thermomechanical properties of Al-Si interfaces besides their morphologies. To characterize Al-Si interfaces with a large lattice mismatch (> 30%), we proposed the quasi-coincident site lattice (Q-CSL) as reference lattice, and demonstrated that the Q-CSL Al-Si coherent interface has three characteristic coherent structures, one stable and low energy structure and two metastable and high energy structures. The translation vectors for the same type of coherent Q-CSL structures are consistent with three displacement shift complete (DSC) vectors. The two metastable structures can be obtained by shifting the low energy structure with three partial DSC vectors. Semi-coherent interface is composed of the low energy Q-CSL patches and three sets of interface misfit dislocations with Burgers vectors same as the DSC vectors. Atomistic simulations revealed that Al-Si interface exhibits low shear resistance. Ideal shear strength of the Q-CSL coherent interface is 110 MPa and semi-coherent interface is 20 MPa. The low shear resistance is attributed to the glide of interface misfit dislocations. Al-Si interface also exhibits low formation and migration energies of point defects. Owing to low shear strength and low formation and migration energies of point defects, interface sliding or shear readily happen under mechanical loading or during dislocation-interface interactions. Lattice dislocations can cross slip onto or climb along Al-Si interfaces. These reactions decrease the number of accumulated dislocation loops around Si flakes and promote nucleation and emission of lattice dislocations from Al-Si interfaces to matrix, consequently reduce the repulsive force on approaching dislocations and weaken Si flakes strengthening effect. In situ tension and compression tests in a scanning electron microscope reveal relatively weak strengthening effect due to Si flakes, consistent with the computed dislocation interaction with interfaces and shear behavior of interfaces.

36 MATERIALS SCIENCE↗