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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Precipitate growth kinetics under inhomogeneous concentration fields using a phase-field model

We investigate precipitation dynamics in the presence of a local solute gradient using phase-field simulations. During the homogenization heat treatment of the solidified Inconel 718 alloy, high Nb concentration within the Laves phases or at the core of the secondary arms results in Nb diffusion into the γ matrix. The volume fraction and spatial distribution of precipitation during subsequent annealing can be controlled by tailoring the Nb concentration gradient in the matrix during homogenization. We use a surrogate Ni-Fe-Nb alloy for Inconel 718 to explore the growth dynamics of δ precipitates related to the local Nb concentration levels. The simulations indicate that in the presence of a Nb concentration gradient the growth rate of δ precipitates is higher than in a matrix of uniform average Nb concentration. The higher growth rate is a result of the higher local thermodynamic driving force at the interface between the solute-rich matrix and the δ interface. Here, we propose a phenomenological model to describe the diffusion-controlled growth kinetics of the δ phase under a solute concentration gradient.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure and functionality of a uniquely graded super duplex stainless steel designed by a novel arc heat treatment method

Highlights: • A uniquely graded duplex stainless steel microstructure was fully characterized. • Nitrogen depletion occurred by solid state diffusion next to the fusion boundary. • Phase fractions and stability were compared to thermodynamic calculations. • Orientation relationships and morphology of sigma, chi, nitrides and R were studied. • A diagram summarizing functionality of aged duplex microstructures is introduced. - Abstract: A novel arc heat treatment technique was applied to design a uniquely graded super duplex stainless steel (SDSS), by subjecting a single sample to a steady state temperature gradient for 10 h. A new experimental approach was used to map precipitation in microstructure, covering aging temperatures of up to 1430 °C. The microstructure was characterized and functionality was evaluated via hardness mapping. Nitrogen depletion adjacent to the fusion boundary depressed the upper temperature limit for austenite formation and influenced the phase balance above 980 °C. Austenite/ferrite boundaries deviating from Kurdjumov–Sachs orientation relationship (OR) were preferred locations for precipitation of σ at 630–1000 °C, χ at 560–1000 °C, Cr{sub 2}N at 600–900 °C and R between 550 °C and 700 °C. Precipitate morphology changed with decreasing temperature; from blocky to coral-shaped for σ, from discrete blocky to elongated particles for χ, and from polygonal to disc-shaped for R. Thermodynamic calculations of phase equilibria largely agreed with observations above 750 °C when considering nitrogen loss. Formation of intermetallic phases and 475 °C-embrittlement resulted in increased hardness. A schematic diagram, correlating information about phase contents, morphologies and hardness, as a function of exposure temperature, is introduced for evaluation of functionality of microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evidence for Enhanced Tracer Diffusion in Densely Packed Interfacial Assemblies of Hairy Nanoparticles

Nearly monodisperse nanoparticle (NP) spheres attached to a nonvolatile ionic liquid surface were tracked by in situ scanning electron microscopy to obtain the tracer diffusion coefficient D tr as a function of the areal fraction Φ. The in situ technique resolved both tracer (gold) and background (silica) particles for ~1–2 min, highlighting their mechanisms of diffusion, which were strongly dependent on Φ. Structure and dynamics at low and moderate Φ paralleled those reported for larger colloidal spheres, showing an increase in order and a decrease in D tr by over 4 orders of magnitude. However, ligand interactions were more important near jamming, leading to different caging and jamming dynamics for smaller NPs. Finally, the normalized D tr at ultrahigh Φ depended on particle diameter and ligand molecular weight. Increasing the PEG molecular weight by a factor of 4 increased D tr by 2 orders of magnitude at ultrahigh Φ, indicating stronger ligand lubrication for smaller particles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Hierarchical Fractional Advection-Dispersion Equation (FADE) to Quantify Anomalous Transport in River Corridor over a Broad Spectrum of Scales: Theory and Applications

Fractional calculus-based differential equations were found by previous studies to be promising tools in simulating local-scale anomalous diffusion for pollutants transport in natural geological media (geomedia), but efficient models are still needed for simulating anomalous transport over a broad spectrum of scales. This study proposed a hierarchical framework of fractional advection-dispersion equations (FADEs) for modeling pollutants moving in the river corridor at a full spectrum of scales. Applications showed that the fixed-index FADE could model bed sediment and manganese transport in streams at the geomorphologic unit scale, whereas the variable-index FADE well fitted bedload snapshots at the reach scale with spatially varying indices. Further analyses revealed that the selection of the FADEs depended on the scale, type of the geomedium (i.e., riverbed, aquifer, or soil), and the type of available observation dataset (i.e., the tracer snapshot or breakthrough curve (BTC)). When the pollutant BTC was used, a single-index FADE with scale-dependent parameters could fit the data by upscaling anomalous transport without mapping the sub-grid, intermediate multi-index anomalous diffusion. Pollutant transport in geomedia, therefore, may exhibit complex anomalous scaling in space (and/or time), and the identification of the FADE’s index for the reach-scale anomalous transport, which links the geomorphologic unit and watershed scales, is the core for reliable applications of fractional calculus in hydrology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Solvability of Some Integro-Differential Equations with Anomalous Diffusion in Two Dimensions

We study the existence of solutions of an integro-differential equation in the case of the anomalous diffusion with the negative Laplace operator in a fractional power in two dimensions. The proof of the existence of solutions is based on a fixed point technique. Solvability conditions for non Fredholm elliptic operators in unbounded domains are used.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

On representation of fracture profiles by fractional integrals of a Wiener process

An enhancement of the crack diffusion model of brittle fracture is proposed. In the model, certain probabilities are evaluated as averages over the set of all virtual crack paths, and the latter are modeled as realization of a Wiener process. However, commonly observed fracture profiles are smoother. In fact, one can show that their fractal dimension is smaller than the value 3/2 for a Wiener process. Accordingly, it is proposed to represent fracture profiles by graphs of fractional integrals of a Wiener process. This allows one to employ additional fractographic information obtained from fracture profiles, e.g. their fractal dimension, in a predictive formalism, evaluating probabilities of failure.

Kunin, B.↗
DOE OSTI2015

Multicomponent diffusion in molten salt LiF-BeF{sub 2}: Dynamical correlations and Maxwell–Stefan diffusivities

Applying Green–Kubo formalism and equilibrium molecular dynamics (MD) simulations, we have studied the dynamic correlation, Onsager coeeficients and Maxwell–Stefan (MS) Diffusivities of molten salt LiF-BeF{sub 2}, which is used as coolant in high temperature reactor. All the diffusive flux correlations show back-scattering or cage dynamics which becomes pronouced at higher temperature. Although the MS diffusivities are expected to depend very lightly on the composition due to decoupling of thermodynamic factor, the diffusivity Đ{sub Li-F} and Đ{sub Be-F} decreases sharply for higher concentration of LiF and BeF{sub 2} respectively. Interestingly, all three MS diffusivities have highest magnitude for eutectic mixture at 1000K (except Đ{sub Be-F} at lower LiF mole fraction) which is desirable from coolant point of view. Although the diffusivity for positive-positive ion pair is negative it is not in violation of the second law of thermodynamics as it satisfies the non-negative entropic constraints.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unit cell dilation technique for analyzing dilatometry data in microalloyed steels

Highlights: • Lever rule is not an adequate method to analyze dilatometry data. • A method called “Unit Cell Dilation” is developed to analyze the dilatometry data. • The new method calculates phase fractions while accounting for chemical changes during diffusive phase transformation. - Abstract: Dilatometry is the most accurate and common method for measuring the kinetics of phase transformations in solid specimens. Despite the development of a more accurate technique, an inferior method, i.e., the lever rule, is widely used in the scientific community to interpret raw dilatometry data. This paper introduces a sound mathematical approach to modeling the physical phenomena of phase transformations, named continuous sequential phase transformation (CSPT). CSPT is used in creating an algorithm called unit cell dilation (UCD) that is used for analyzing the continuous phase transformation of two microalloyed steels. Results show that the UCD algorithm generates quantitative data for the phase content of the steel that is in good agreement with metallographic observations. The source code for an implementation of the UCD algorithm is distributed under GPL-3.0 license and available for download at (https://github.com/Nassehk/Dilatometry-analysis.git).

36 MATERIALS SCIENCE↗
DOE OSTI2017

On the kinetics of transgranular particle embrittlement during simulated carburizing in steel containing grain-refining additions of aluminum and niobium plus aluminum

Here, the kinetics of toughness degradation resulting from transgranular particle embrittlement are evaluated as a function of composition and processing history for simulated carburizing operations in air-melt steel containing grain-refining additions of aluminum and aluminum plus niobium. The kinetics of particle embrittlement are inherently linked to the ripening of AlN precipitates after extended austenitization in steel containing carbon contents representative of both the case and core of a carburized component. Embrittlement in steel containing AlN occurs with an activation energy similar to the value for aluminum diffusion in austenite, although an AlN volume fraction effect on the embrittlement kinetics is manifested as decreases in activation energy with decreases in the [Al]/[N] ratio of steel. In contrast, the presence of niobium substantially retards the kinetics of particle embrittlement in steel containing 120–200 ppm N. Observations of AlN precipitates coated with Nb(C,N) indicate that the decreases in embrittlement kinetics are related to a reduction in the potential for AlN ripening during austenitization.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hole Polaron Transport in Bismuth Vanadate BiVO 4 from Hybrid Density Functional Theory

In this paper, we address the chemical character and the mobility of hole polarons in BiVO 4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature to date. “Standard” hybrid density functional theory (DFT) calculations have predicted hole polarons to be (BiO 8 ) dodecahedron-centered polarons, while Hubbard U-DFT (DFT + U) calculations have predicted single oxygen atom-centered polarons. Resolving these contrasting findings is critical to validate theory in materials research. We investigated the structure of hole polarons in BVO using hybrid DFT with varying fractions (α) of the exact exchange interaction that enters hybrid functionals. For values of the fraction α, from α = 0.25 to α = 0.45, we obtained both structures, the h + (BiO 8 ) hole structure and the h + (O) hole structure. For the smaller values of α, the h + (BiO 8 ) structure is lower in energy, while for the larger values of α, the h+(O) structure is more stable. The piece-wise linearity of DFT energies E(q) with respect to a point defect charge q is maintained satisfactorily in all cases, although the deviation is the smallest for hybrid DFT with a small exact exchange fraction. For α = 0.25, we determined the diffusivity of h + (BiO 8 ) holes from the Marcus/Holstein two-state model. The activation barrier for Bi-to-Bi hops (ΔG # ~76 meV) and mobility (μ ~0.029 cm2 V –1 s –1 ) are found to be in close agreement with the published THz experimental data (ΔG # ~90 meV and μ exp ~0.02 cm2 V –1 s –1 , respectively). In h + (BiO 8 ) structures, nearly 25% of the hole charge and unpaired spin reside on the Bi atom and the rest is divided among the eight O atoms. The hole is best described as a Bi-centered hole, rather than a Bi 6s hole. In contrast, in h + (O) structures, about 75% of the unpaired spin population resides on the O atom. These findings suggest that if one wishes to resolve this theoretical dichotomy, there remains a need for further experimental characterization of hole polarons in BVO with techniques that could identify the oxidation state of Bi and O atoms in operando conditions and help validate theoretical results of structure and transport.

14 SOLAR ENERGY↗
DOE OSTI2016

RESOLVING GIANT MOLECULAR CLOUDS IN NGC 300: A FIRST LOOK WITH THE SUBMILLIMETER ARRAY

We present the first high angular resolution study of giant molecular clouds (GMCs) in the nearby spiral galaxy NGC 300, based on observations from the Submillimeter Array (SMA). We target eleven 500 pc sized regions of active star formation within the galaxy in the {sup 12}CO( J = 2-1) line at 40 pc spatial and 1 km s{sup −1} spectral resolution and identify 45 individual GMCs. We characterize the physical properties of these GMCs, and find that they are similar to GMCs in the disks of the Milky Way and other nearby spiral galaxies. For example, the GMC mass spectrum in our sample has a slope of 1.80 ± 0.07. Twelve clouds are spatially resolved by our observations, of which ten have virial mass estimates that agree to within a factor of two with mass estimates derived directly from {sup 12}CO integrated intensity, suggesting that the majority of these GMCs are bound. The resolved clouds show consistency with Larson’s fundamental relations between size, linewidth, and mass observed in the Milky Way. We find that the linewidth scales with the size as Δ V ∝ R {sup 0.52±0.20}, and the median surface density in the subsample is 54 M {sub ⊙} pc{sup −2}. We detect {sup 13}CO in four GMCs and find a mean {sup 12}CO/{sup 13}CO flux ratio of 6.2. Our interferometric observations recover between 30% and 100% of the integrated intensity from the APEX single dish {sup 12}CO observations of Faesi et al., suggesting the presence of low-mass GMCs and/or diffuse gas below our sensitivity limit. The fraction of APEX emission recovered increases with the SMA total intensity, as well as with the star formation rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

High-energy neutrino emission from white dwarf mergers

The merger of two white dwarfs is expected to result in a central fast-rotating core surrounded by a debris disk, in which magnetorotational instabilities give rise to a hot magnetized corona and a magnetized outflow. The dissipation of magnetic energy via reconnection could lead to the acceleration of cosmic-rays (CRs) in the expanding material, which would result in high energy neutrinos. We discuss the possibility of using these neutrino signals as probes of the outflow dynamics, magnetic energy dissipation rate, and CR acceleration efficiency. Importantly, the accompanying high-energy gamma-rays are absorbed within these sources because of the large optical depth, so these neutrino sources can be regarded as hidden cosmic-ray accelerators that are consistent with the non-detection of gamma-rays with Fermi-LAT. While the CR generation rate is highly uncertain, if it reaches ∼10{sup 45} erg Mpc{sup −3} yr{sup −1}, the diffuse neutrino flux could contribute a substantial fraction of the IceCube observations. We also evaluate the prospect of observing individual merger events, which provides a means for testing such sources in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

Interaction of cosmic rays with interstellar matter and possible excitation of X-ray lines

It is proposed that the excess diffuse cosmic X-rays in the fractional keV energy band are produced as a result of excitation of neutral carbon, sulphur, and argon atoms by cosmic rays, with subsequent emission of the K X-rays of carbon and the L X-rays of sulphur and argon. It is suggested that if the intensities of low energy cosmic rays, and the cross sections for the production of X-ray lines were known, the observations of X-ray lines could provide k direct information concerning abundances of elements in the interstellar regions.

Verma, S. D.↗
NASA NTRS1975

A sensitive search for soft X-rays from Arcturus and Procyon

Sensitive X-ray observations have been obtained of alpha Boo and alpha CMi using rocket-borne large area proportional counters. No flux was detected from either star, yielding limits on intrinsic luminosity in the 75-2000 eV band (6-165 A) as stringent as 10 to the 28-th power ergs per sec depending upon assumed coronal temperature. These are at least an order of magnitude better limits than previously reported values. Upper limits are also set on a mass loss rate of three billionths solar mass per year and on an emission measure of less than 3 times 10 to the 53-rd power per cu cm. If these stars are typical, then giants and subgiants cannot be responsible for a significant fraction of the soft component of the diffuse X-ray background.

Cruddace, R.↗
NASA NTRS1984

Relationship of isolated turbulent regions to the general turbulent background, part 4.4A

The atmosphere below 100 km is often referred to as the homosphere; the region above, the heterosphere. In the homosphere, constitutents are mixed, and average molecular weight is constant. In the heterosphere, diffusive separation occurs, and species tend to fractionate; average molecular weight decreases with height. Mixing in the homosphere has its source dynamical (wind) energy. Against this background turbulence, intermittent enhancements of turbulent intensity are observed. Some of these enhancements are long lived -- for example, a turbulent layer at approximately 86 km altitude seems to be almost a permanent feature of the (global) daytime D region, as oserved by partial reflection. This may well be a delineation of the mesopause level, since long-term radio meteor studies have shown approx. 85 km to be the breakpoint between thermospheric circulation above, and mesospheric circulation below. The use of stratosphere-troposphere (ST) radars in the lower atmosphere, and mesosphere-stratosphere-troposphere (MST) and partial-reflection radars in the mesosphere for height/time profiles of turbulent intensity is discussed.

Roper, R. G.↗
NASA NTRS1986

Translucent molecular clouds: Theory and observations

Few suitable stars behind molecular clouds have been identified. A limited survey was performed of interstellar lines toward highly reddened stars in the southern sky, using the ESO 1.4 m CAT telescope with a Reticon detector, and the Cerro Tololo 4 m telescope equipped with a GEC charge coupled device (CCD) detector. Because of the reduced extinction at longer wavelengths, molecules were searched for with transitions in the red part of the spectrum such as C2 and CN. For some lines-of-sight for which C2 was detected, the 4300 A line of CH was also observed. Absorption lines of interstellar C2 around 8750 A were detected in the spectra of about 1/4 of the 36 observed stars. The inferred C2 column densities range between 10 to the 13th power and 10 to the 14th power sq. cm., and are up to an order of magnitude larger than those found for diffuse clouds. The observed column densities of CH correlate very well with those of C2 over this range. In contrast, the measured column densities of CN vary by orders of magnitude between the various regions, and they do not correlate with those of C2 and CH. The observed rotational population distribution of C2 also provides information about the physical conditions in the clouds. Models of translucent molecular clouds have been constructed along the lines described by van Dishoeck and Black (1986) for diffuse clouds. The models compute accurately the fractions of atomic and molecular hydrogen as functions of depth into the clouds, as well as the excitation of H2 by ultraviolet pumping. They also incorporate a detailed treatment of the photodissociation processes of the molecules (cf. van Dishoeck 1986), which play an important role in the chemistry up to depths of about 3 mag.

Vandishoeck, E. F.↗
NASA NTRS1989

Efficient estimation of diffusion during dendritic solidification

A very efficient finite difference method has been developed to estimate the solute redistribution during solidification with diffusion in the solid. This method is validated by comparing the computed results with the results of an analytical solution derived by Kobayashi (1988) for the assumptions of a constant diffusion coefficient, a constant equilibrium partition ratio, and a parabolic rate of the advancement of the solid/liquid interface. The flexibility of the method is demonstrated by applying it to the dendritic solidification of a Pb-15 wt pct Sn alloy, for which the equilibrium partition ratio and diffusion coefficient vary substantially during solidification. The fraction eutectic at the end of solidification is also obtained by estimating the fraction solid, in greater resolution, where the concentration of solute in the interdendritic liquid reaches the eutectic composition of the alloy.

Yeum, K. S.↗