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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Verification and validation of a rapid heat transfer calculation methodology for transient melt pool solidification conditions in powder bed metal additive manufacturing

A fundamental understanding of spatial and temporal thermal distributions is crucial for predicting solidification and solid-state microstructural development in parts made by additive manufacturing. While sophisticated numerical techniques that are based on finite element or finite volume methods are useful for gaining insight into these phenomena at the length scale of the melt pool (100 - 500 µm), they are ill-suited for predicting engineering trends over full part cross-sections (> 10 x 10 cm) or many layers over long process times (> many days) due to the necessity of fully resolving the heat source characteristics. On the other hand, it is extremely difficult to resolve the highly dynamic nature of the process using purely in-situ characterization techniques. This article proposes a pragmatic alternative based on a semi-analytical approach to predicting the transient heat conduction during powder bed metal additive manufacturing process. The model calculations were theoretically verified for selective laser melting of AlSi10Mg and electron beam melting of IN718 powders for simple cross-sectional geometries and the transient results are compared to steady state predictions from the Rosenthal equation. It is shown that the transient effects of the scan strategy create significant variations in the melt pool geometry and solid-liquid interface velocity, especially as the thermal diffusivity of the material decreases and the pre-heat of the process increases. With positive verification of the strategy, the model was then experimentally validated to simulate two point-melt scan strategies during electron beam melting of IN718, one intended to produce a columnar and one an equiaxed grain structure. Lastly, through comparison of the solidification conditions (i.e. transient and spatial variations of thermal gradient and liquid-solid interface velocity) predicted by the model to phenomenological CET theory, the model accurately predicted the experimental grain structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Laser heating and evaporation of a single droplet

The laser technology is being abundantly studied for controlled energy deposition for a range of applications in aerodynamic flow control, material processing, ignition, and combustion. The absorption of laser radiation by liquid droplets affects further propagation of laser in the atmosphere and causes bleaching of suspended droplets while the ignition and combustion characteristics in combustors are influenced by the evaporation rate of the sprayed fuel. In this work, we present a multi-dimensional mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion dominated regime taking into account absorption of the laser radiation, evaporation process and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for the ethanol and water droplet heating and evaporation. For continuous heating the peak temperature is established by the balance of cooling, evaporation and heating and results in high temperature for larger droplets. It has been shown that for heating by a single laser pulse the maximum temperature of droplets depends only on the peak intensity of the laser radiation. Furthermore, for the peak irradiance close to the transition to the boiling regime, temporal dynamics of the droplet temperature is independent of the droplet size. With proper normalization of time, the dynamics of the droplet shrinkage and cooling is shown to be independent of droplet sizes and peak laser intensities. The influence of cooling and evaporation processes on droplet heating was found to be controlled by the pulse repetition rate for repeated pulse operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

The physical mechanism of the deviation of cathode thermionic emission from the Schottky law

The deviation of the I–V characteristics of cathode materials in microwave devices from the Schottky law is caused by the occurrence of drift and diffusion of oxygen vacancies in barium-oxide crystallites, which are emission-active components of the cathode materials. The processing of experimental dependences using the proposed mathematical tools makes it possible to determine the barium-oxide-crystallite thickness and diffusivity of oxygen vacancies. The known diffusivity allows determining the presence of microimpurities in barium oxide, which affect its emission properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy

Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.

25 ENERGY STORAGE↗
DOE OSTI2017

Tin doped PrBaFe 2 O 5+δ anode material for solid oxide fuel cells

Ceramic anodes have many advantages over cermet anodes for solid oxide fuel cells. We report the synthesis and characterization of Sn doped double perovskite PrBaFe (2-x) Sn x O 5+δ (x = 0–0.3) anode materials. Different crystal structures were observed depending on the Sn doping level and gas atmosphere. The materials demonstrated excellent stability in both reducing and redox atmospheres at elevated temperatures. The oxygen content in the as-prepared PrBaFe (2-x) Sn x O 5+δ was nonlinearly correlated to the Sn doping level and reached maximum values around x = 0.1. After the reducing treatment, the oxygen content linearly decreased with increasing Sn doping level. The electrical conductivity of bulk PrBaFe (2-x) Sn x O 5+δ (x = 0.1) reached 63.6 S cm -1 at 800 °C in humidified hydrogen. At 750 °C, the surface exchange coefficient and bulk diffusivity of PrBaFe (2-x) Sn x O 5+δ reached the maximum values of 4.42 × 10 -6 m s -1 and 6.04 × 10 -7 m 2 s -1 , respectively, in the reducing process when the Sn doping level was x = 0.1. The activation energies of surface exchange coefficient and bulk diffusivity of PrBaFe (2-x) Sn x O 5+δ (x = 0.1) were 0.22 eV and 0.16 eV, respectively, in the reducing process. The area specific resistance of the PrBaFe (2-x) Sn x O 5+δ (x = 0.1) anode was 0.095–0.285 Ω cm 2 from 850–750 °C in humidified hydrogen, better than or comparable to the best ceramic anodes in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Smoother Surfaces Enhance Diffusion of Nanorods in Entangled Polymer Melts

Coarse-grained molecular dynamics simulations are used to study the diffusion of thin nanorods in entangled polymer melts for varying nanorod length and roughness. While prior studies observed a nanorod parallel diffusion constant scaling inversely with rod length D ∥ ~ l –1 , here, we show that this scaling is not universal and depends sensitively on the nanorod surface roughness. We observe D ∥ ~ l –k , where k < 1 and decreases with decreasing surface roughness. The weaker scaling is driven by the non-Gaussian diffusion of nanorods due to the emergence of an intermittent hopping process that becomes more pronounced with decreasing roughness at the monomer scale. Analysis shows that the mean hop size grows for smoother rods but shows little to no variation with rod length. The mean hopping frequency shows no dependence on either rod length or roughness, suggesting it originates from the polymer melt environment. Further, our results show that the small-scale features of the nanorod surface strongly influence the large-scale and long-time transport of nanorods in polymer matrices, creating new material design opportunities for precisely engineered nanocomposites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Nanoscale Junction Formation by Gas-Phase Monolayer Doping

A major challenge in transistor technology scaling is the formation of controlled ultrashallow junctions with nanometer-scale thickness and high spatial uniformity. Monolayer doping (MLD) is an efficient method to form such nanoscale junctions, where the self-limiting nature of semiconductor surfaces is utilized to form adsorbed monolayers of dopant-containing molecules followed by rapid thermal annealing (RTA) to diffuse the dopants to a desired depth. Unlike ion implantation, the process does not induce crystal damage, thus making it highly attractive for nanoscale transistor processing. To date, reported MLD processes have relied on solution processing for monolayer formation. Gas-phase processing, however, benefits from higher intra- and interwafer uniformity and conformal coverage of 3D structures and is more desirable for manufacturing. In this regard, we report a new approach for MLD in silicon and germanium using gas-phase monolayer formation. We call this technology gas-phase monolayer doping (GP-MLD). This method relies on sequential pulse-purge cycles of gas-phase dopant-containing molecules to form a boron- or phosphorus-containing monolayer on a target semiconductor surface. Here, we show the feasibility of our approach through the formation of ultrashallow B- and P-doped junctions on Si and Ge surfaces. The mechanism of adsorption is characterized using Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Sub-5 nm junction depths with high dopant dose are obtained as characterized by secondary ion mass spectrometry and sheet resistance measurements. Additionally, we demonstrate that area selectivity can be achieved via lithographic patterning of the monolayer dopants before the diffusion step. The results demonstrate the versatility of the GP-MLD approach for formation of controlled and ultrashallow junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A first-principle study of H adsorption and absorption under the influence of coverage

The investigations of interactions between hydrogen and transition metal surfaces are of vital importance to the comprehension of principals involved in many chemical processes. In this work, the influences of coverage on H adsorption and absorption on and in a series of transition metals have been studied. High enough hydrogen coverage is needed to make H absorption much more feasibly. The pre-adsorbed H adatoms can modify H binding energies as well as H absorption energetics and can be felt very deeply in the 2nd-subsurface. In conclusion, surface penetration of atomic H and further diffusion into the bulk can be facilitated, and in turn the resurfacing process of absorbed H is blocked.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Excitation Intensity Dependence of Photoluminescence Blinking in CsPbBr 3 Perovskite Nanocrystals

Perovskite semiconductors have emerged as a promising class of materials for optoelectronic applications. Their favorable device performances can be partly justified by the defect tolerance that originates from their electronic structure. The effect of this inherent defect tolerance, namely the absence of deep trap states, on the photoluminescence (PL) of perovskite nanocrystals (NCs) is currently not well understood. The PL emission of NCs fluctuates in time according to power law kinetics (PL intermittency, or blinking), a phenomenon that has been explored over the past two decades in a vast array of nanocrystal (NC) materials. The kinetics of the blinking process in perovskite NCs have not been widely explored. Here, PL trajectories of individual orthorhombic cesium lead bromide (CsPbBr 3 ) perovskite NCs are measured using a range of excitation intensities. The power law kinetics of the bright NC state are observed to truncate exponentially at long durations, with a truncation time that decreases with increasing intensity before saturating at an intensity corresponding to an average formation of a single exciton. The results indicate that a diffusion-controlled electron transfer (DCET) mechanism is the most likely charge trapping process, while Auger autoionization plays a lesser role. The relevance of the multiple recombination centers (MRC) model to the results presented here cannot be ascertained, since the underlying switching mechanism is not currently available. Further experimentation and theoretical work are needed to gain a comprehensive understanding of the photophysics in these emerging materials.

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

The Effect of Acetylation on Iron Uptake and Diffusion in Water Saturated Wood Cell Walls and Implications for Decay

Acetylation is widely used as a wood modification process that protects wood from fungal decay. The mechanisms by which acetylation protects wood are not fully understood. With these experiments, we expand upon the literature and test whether previously observed differences in iron uptake by wood were a result of decreased iron binding capacity or slower diffusion. We measured the concentration of iron in 2 mm thick wood sections at 0, 10, and 20% acetylation as a function of time after exposure to iron solutions. The iron was introduced either strongly chelated with oxalate or weakly chelated with acetate. The concentrations of iron and oxalate in solution were chosen to be similar to those found during brown rot decay, while the concentration of iron and acetate matched previous work. The iron content of oxalate-exposed wood increased only slightly and was complete within an hour, suggesting little absorption and fast diffusion, or only slight surface adsorption. The increase in iron concentration from acetate solutions with time was consistent with Fickian diffusion, with a diffusion coefficient on the order of 10 -16 m 2 s -1 . The rather slow diffusion rate was likely due to significant binding of iron within the wood cell wall. The diffusion coefficient did not depend on the acetylation level; however, the capacity for iron absorption from acetate solution was greatly reduced in the acetylated wood, likely due to the loss of OH groups. We explored several hypotheses that might explain why the diffusion rate appears to be independent of the acetylation level and found none of them convincing. Implications for brown rot decay mechanisms and future research are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Three-dimensional phase field sintering simulations accounting for the rigid-body motion of individual grains

Sintering is a widely used powder processing technique in industrial applications. During sintering, atoms migrate to decrease the energy of the system via two main mechanisms: coarsening and densification, both of which lead to significant morphological variation of the sintered microstructure. When simulating sintering dynamics, the phase-field method has been broadly utilized because of its convenience in tracking morphology evolution. When a large number of grains is involved, it is common to use the same order parameter to describe multiple grains that are not in direct contact with one another (in order to reduce the computational memory demands). However, with this treatment it is difficult to handle the rigid-body motion of individual grains during densification. In this work, an implementation scheme is introduced to overcome the challenge of calculating individual particle motion based on existing equations. It uses a grouping algorithm and sets a cutoff radius on each grain for calculating the particle velocity during densification. This method allows for the incorporation of the densification mechanism, which has been commonly ignored in previous work, into phase-field sintering models in three-dimensional simulations with a large number of particles/grains. Moreover, through combination with the smoothed boundary method, material properties of sintered microstructures, such as the effective diffusivity and Young’s modulus, can be calculated during the sintering processes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Systematic search for tidal features around nearby galaxies: I. Enhanced SDSS imaging of the Local Volume

In hierarchical models of galaxy formation, stellar tidal streams are expected around most, if not all, galaxies. Although these features may provide useful diagnostics of the Λ CDM model, their observational properties remain poorly constrained because they are challenging to detect and interpret and have been studied in detail for only a sparse sampling of galaxy population. More quantitative, systematic approaches are required. We advocate statistical analysis of the counts and properties of such features in archival wide-field imaging surveys for a direct comparison against results from numerical simulations. We aim to study systematically the frequency of occurrence and other observational properties of tidal features around nearby galaxies. The sample we construct will act as a foundational dataset for statistical comparison with cosmological models of galaxy formation. Our approach is based on a visual classification of diffuse features around a volume-limited sample of nearby galaxies, using a post-processing of Sloan Digital Syk Survey (SDSS) imaging optimized for the detection of stellar structure with low surface brightness. At a limiting surface brightness of 28 mag arcsec –2 , 14% of the galaxies in our sample exhibit evidence of diffuse features likely to have arisen from minor merging events. Our technique recovers all previously known streams in our sample and yields a number of new candidates. Consistent with previous studies, coherent arc-like features and shells are the most common type of tidal structures found in this study. Here, we conclude that although some detections are ambiguous and could be corroborated or refuted with deeper imaging, our technique provides a reliable foundation for the statistical analysis of diffuse circumgalactic features in wide-area imaging surveys, and for the identification of targets for follow-up studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Titanium Nitride as an Intermetallic Diffusion Barrier for Hydrogen Permeation in Palladium–Vanadium Composite Membranes

Hydrogen purification is a critical industrial process, and there are ongoing efforts to develop low-cost alternatives to palladium foil membranes. Titanium nitride (TiN) is studied as an interdiffusion barrier to enable hydrogen permeation in composite palladium–vanadium membranes. TiN was deposited via reactive sputtering, and films with the desired (200) orientation were obtained in the metallic regime at 400 °C under a 200 V bias to the substrate. The permeability of thin-film TiN was determined with palladium-based sandwich structures. TiN layers up to 10 nm resulted in a minimal decrease in flux (~20%) relative to a freestanding PdCu foil, which was attributed to the interfacial resistance. At greater thicknesses, the TiN layer was rate-limiting, and it was found that the effective permeability of the sputtered TiN thin films was ~6 × 10−12 mol s−1 m−1 Pa−0.5. Composite Pd|TiN|V|TiN|Pd membranes exhibited permeability values up to three times greater than pure palladium, exhibiting stability at 450 °C for over 100 h, with the lack of intermetallic diffusion and alloy formation being confirmed with XRD. The membranes were unstable at 500 °C, which was attributed to the instability of the thin Pd layer and loss of catalytic activity.

Biochemistry & Molecular Biology↗
DOE OSTI2017

Non-isothermal Crystallization Kinetics of Mold Fluxes for Casting High-Aluminum Steels

This paper investigates the crystallization behavior of CaO-SiO{sub 2}- and CaO-Al{sub 2}O{sub 3}-based mold fluxes for casting high-aluminum steels using single hot thermocouple technology, developed kinetic models, and scanning electron microscope. The results showed that the crystallization ability of the typical CaO-SiO{sub 2}-based Flux A (CaO/SiO{sub 2} 0.62, Al{sub 2}O{sub 3} 2 mass pct) is weaker than that of CaO-Al{sub 2}O{sub 3}-based Flux B (CaO/SiO{sub 2} 4.11, Al{sub 2}O{sub 3} 31.9 mass pct) because of its higher initial crystallization temperature. The crystallization kinetics of Flux A was “surface nucleation and growth, interface reaction control” in the overall non-isothermal crystallization process, whereas that of Flux B was “constant nucleation rate, 1-dimensional growth, diffusion control, in the primary crystallization stage, and then transformed into constant nucleation rate, 3-dimensional growth, interface reaction control in the secondary crystallization stage.” The energy dispersive spectroscopy results for Flux B suggested that the variations in the crystallization kinetics for Flux B are due to different crystals precipitating in the primary (BaCa{sub 2}Al{sub 8}O{sub 15}) and secondary (CaAl{sub 2}O{sub 4}) crystallization periods during the non-isothermal crystallization process.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding

A continuum model for calculating the time-dependent hydrogen pickup fractions in various Zirconium alloys under steam and pressured water oxidation has been developed in this paper. Using only one fitting parameter, the effective hydrogen gas partial pressure at the oxide surface, a qualitative agreement is obtained between the predicted and previously measured hydrogen pickup fractions. The calculation results therefore demonstrate that H diffusion through the dense oxide layer plays an important role in the hydrogen pickup process. Finally, the limitations and possible improvement of the model are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of thermal annealing on microstructure evolution and mechanical behavior of an additive manufactured AlSi10Mg part

The powder-bed laser additive manufacturing (AM) process is widely used in the fabrication of three-dimensional metallic parts with intricate structures, where kinetically controlled diffusion and microstructure ripening can be hindered by fast melting and rapid solidification. Therefore, the microstructure and physical properties of parts made by this process will be significantly different from their counterparts produced by conventional methods. This work investigates the microstructure evolution for an AM fabricated AlSi10Mg part from its nonequilibrium state toward equilibrium state. Special attention is placed on silicon dissolution, precipitate formation, collapsing of a divorced eutectic cellular structure, and microstructure ripening in the thermal annealing process. These events alter the size, morphology, length scale, and distribution of the beta silicon phase in the primary aluminum, and changes associated with elastic properties and microhardness are reported. In conclusion, the relationship between residual stress and silicon dissolution due to changes in lattice spacing is also investigated and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deconvolution of Water-Splitting on the Triple-Conducting Ruddlesden–Popper-Phase Anode for Protonic Ceramic Electrolysis Cells

Triple-conducting materials have been proved to improve the performance of popular protonic ceramic electrolysis cells. However, partially because of the complexity of the water splitting reaction involving three charge carriers, that is, oxygen (O 2– ), proton (H + ), and electron (e – ), the triple-conducting reaction mechanism was not clear, and the reaction conducting pathways have seldom been addressed. In this study, the triple conducting Ruddlesden–Popper phase Pr 1.75 Ba 0.25 NiO 4+δ as an anode on the BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3–δ electrolyte was fabricated and its electroresponses were characterized by electrochemical impedance spectroscopy with various atmospheres and temperatures. The impedance spectra are deconvoluted by means of the distribution of the relaxation time method. The surface exchange rate and chemical diffusivity of H + and O 2– are characterized by electrical conductivity relaxation. The physical locations of electrochemical processes are also identified by atomic layer deposition with a surface inhibitor. A microkinetics model is proposed toward conductivities, triple-conducting pathways, reactant dependency, surface exchange and bulk diffusion capabilities, and other relevant properties. Lastly, the rate-limiting steps and suggestions for further improvement of electrode performance are presented.

25 ENERGY STORAGE↗