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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Atomistic Simulations of Mass and Thermal Transport in Oxide Nuclear Fuels

In this talk we discuss simulations of the mass and thermal transport in oxide nuclear fuels. Redistribution of fission gases such as Xe is closely coupled to nuclear fuel performance. Most fission gases have low solubility in the fuel matrix, specifically the insolubility is most pronounced for large fission gas atoms such as Xe, and as a result there is a significant driving force for segregation of gas atoms to grain boundaries or dislocations and subsequently for nucleation of gas bubbles at these sinks. The first step of the fission gas redistribution is diffusion of individual gas atoms through the fuel matrix to existing sinks, which is governed by the activation energy for bulk diffusion. Fission gas bubbles are then formed by either separate nucleation events or by filling voids that were nucleated at a prior stage; in both cases their formation and latter growth is coupled to vacancy dynamics and thus linked to the production of vacancies via irradiation or thermal events. In order to better understand bulk Xe behavior (diffusion mechanisms) in UO 2±x we first calculate the relevant activation energies using density functional theory (DFT) techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism, though other alternatives may exist in high irradiation fields. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next a continuum transport model for Xe and U is formulated based on the diffusion mechanisms established from DFT. After combining this model with descriptions of the interaction between Xe and grain boundaries derived from separate atomistic calculations, we simulate Xe redistribution for a few simple microstructures using finite element methods (FEM), as implemented in the MOOSE framework from Idaho National Laboratory. Thermal transport together with the power distribution determines the temperature distribution in the fuel rod and it is thus one of the most influential properties on nuclear fuel performance. The fuel thermal conductivity changes as function of time due to microstructure evolution (e.g. fission gas redistribution) and compositional changes. Using molecular dynamics simulations we have studied the impact of different types of grain boundaries and fission gas bubbles on UO 2 thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

Effect of milling time on magnetic properties and structures of bulk Sm-Co/{alpha}-(Fe, Co) nanocomposite magnets

Bulk Sm-Co/{alpha}-(Fe,Co) nanocomposite magnets were fabricated by hot pressing composite powders prepared by high-energy ball milling of magnetically hard SmCo{sub 5} powder and magnetically soft Fe powder. The bulk magnets had a nanocomposite structure consisting of Sm-Co matrix (1:5 H and 1:7 H phases) and {alpha}-(Fe,Co) phases. The Fe-Co particles were distributed uniformly in the Sm-Co matrix. The milling time strongly affects the structures and the magnetic properties of the bulk magnets. Increasing milling time led to a decrease of the amount of 1:5 H phase, an increase in the phase fraction of the 1:7 H phase, and a decrease in the amount of soft phase, which resulted in an increase in magnetization and a decrease in coercivity. Scanning electron microscopy (SEM)/energy dispersive spectroscopy (EDS) analyses revealed that inter-diffusion took place between the Sm-Co matrix and Fe particles during the processing.

36 MATERIALS SCIENCE↗
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 OSTI2012

RESONANCE BROADENING AND HEATING OF CHARGED PARTICLES IN MAGNETOHYDRODYNAMIC TURBULENCE

The heating, acceleration, and pitch-angle scattering of charged particles by magnetohydrodynamic (MHD) turbulence are important in a wide range of astrophysical environments, including the solar wind, accreting black holes, and galaxy clusters. We simulate the interaction of high-gyrofrequency test particles with fully dynamical simulations of subsonic MHD turbulence, focusing on the parameter regime with {beta} {approx} 1, where {beta} is the ratio of gas to magnetic pressure. We use the simulation results to calibrate analytical expressions for test particle velocity-space diffusion coefficients and provide simple fits that can be used in other work. The test particle velocity diffusion in our simulations is due to a combination of two processes: interactions between particles and magnetic compressions in the turbulence (as in linear transit-time damping; TTD) and what we refer to as Fermi Type-B (FTB) interactions, in which charged particles moving on field lines may be thought of as beads sliding along moving wires. We show that test particle heating rates are consistent with a TTD resonance that is broadened according to a decorrelation prescription that is Gaussian in time (but inconsistent with Lorentzian broadening due to an exponential decorrelation function, a prescription widely used in the literature). TTD dominates the heating for v{sub s} >> v{sub A} (e.g., electrons), where v{sub s} is the thermal speed of species s and v{sub A} is the Alfven speed, while FTB dominates for v{sub s} << v{sub A} (e.g., minor ions). Proton heating rates for {beta} {approx} 1 are comparable to the turbulent cascade rate. Finally, we show that velocity diffusion of collisionless, large gyrofrequency particles due to large-scale MHD turbulence does not produce a power-law distribution function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Opening gates to oxygen reduction reactions on Cu(111) surface

Electrocatalytic reduction of oxygen is composed of multiple steps, including the diffusion-adsorption-dissociation of molecular oxygen. This study explores the role of electrical double layer in aqueous medium in quantifying the rate of these coupled electrochemical processes at the electrode interface during oxygen reduction. The electronic, energetic, and configurational aspects of molecular oxygen diffusion and adsorption onto Cu(111) in water are identified through density functional theory based computations. The liquid phase on Cu(111) is modeled with hexagonal-ordered water bilayers, at two slightly different structures, with O–H bonds either facing the vacuum or the metal surface. The results indicate that the energetically preferred structure of water bilayers and adsorption configuration of O{sub 2} are different in cathodic and anodic potentials. The diffusion of O{sub 2} is found to be heavily hindered at the water/metal interface because of the ordering of water molecules in bilayers as compared to the bulk liquid. The unique correlations of diffusion and adsorption kinetics with water structure identified in this work can provide clues for improving oxygen reduction efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2016

The microstructure of the surface layer of magnesium laser alloyed with aluminum and silicon

The surface layer under analysis was formed as a result of diffusion bonding of a thin AlSi20 plate to a magnesium substrate followed by laser melting. Depending on the process parameters, the laser beam melted the AlSi20 plate only or the AlSi20 plate and a layer of the magnesium surface adjacent to it. Two types of microstructure of the remelted layer were thus analyzed. If the melting zone was limited to the AlSi20 plate, the microstructure of the surface layer was typical of a rapidly solidified hypereutectic Al–Si alloy. Since, however, the liquid AlSi20 reacted with the magnesium substrate, the following intermetallic phases formed: Al{sub 3}Mg{sub 2}, Mg{sub 17}Al{sub 12} and Mg{sub 2}Si. The microstructure of the modified surface layer of magnesium was examined using optical, scanning electron and transmission electron microscopy. The analysis of the surface properties of the laser modified magnesium revealed that the thin layer has a microstructure of a rapidly solidified Al–Si alloy offering good protection against corrosion. By contrast, the surface layer containing particles of intermetallic phases was more resistant to abrasion but had lower corrosion resistance than the silumin type layer. - Highlights: •A CO{sub 2} laser was used for surface alloying of Mg with AlSi20. •Before alloying, an AlSi20 plate was diffusion bonded with the Mg substrate. •The process parameters affected the alloyed layer microstructure and properties. •With melting limited to AlSi20, the layer had a structure of rapidly solidified AlSi20. •Mg–Al and Mg–Si phases were present when both the substrate and the plate were melted.

36 MATERIALS SCIENCE↗
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 OSTI2015

Elimination of carbon vacancies in 4H-SiC employing thermodynamic equilibrium conditions at moderate temperatures

The carbon vacancy (V{sub C}) is a major point defect in high-purity 4H-SiC epitaxial layers limiting the minority charge carrier lifetime. In layers grown by chemical vapor deposition techniques, the V{sub C} concentration is typically in the range of 10{sup 12 }cm{sup −3}, and after device processing at temperatures approaching 2000 °C, it can be enhanced by several orders of magnitude. In the present study, both as-grown layers and a high-temperature processed one have been annealed at 1500 °C and the V{sub C} concentration is demonstrated to be strongly reduced, exhibiting a value of only a few times 10{sup 11 }cm{sup −3} as determined by deep-level transient spectroscopy measurements. The value is reached already after annealing times on the order of 1 h and is evidenced to reflect thermodynamic equilibrium under C-rich ambient conditions. The physical processes controlling the kinetics for establishment of the V{sub C} equilibrium are estimated to have an activation energy below ∼3 eV and both in-diffusion of carbon interstitials and out-diffusion of V{sub C}'s are discussed as candidates. This concept of V{sub C} elimination is flexible and readily integrated in a materials and device processing sequence.

36 MATERIALS SCIENCE↗
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↗