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NASA NTRS1978

Adhesion of a bimetallic interface

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Ferrante, J.↗

NASA NTRS1989

A Simple Algebraic Grid Adaptation Scheme with Applications to Two- and Three-dimensional Flow Problems

An algebraic adaptive grid scheme based on the concept of arc equidistribution is presented. The scheme locally adjusts the grid density based on gradients of selected flow variables from either finite difference or finite volume calculations. A user-prescribed grid stretching can be specified such that control of the grid spacing can be maintained in areas of known flowfield behavior. For example, the grid can be clustered near a wall for boundary layer resolution and made coarse near the outer boundary of an external flow. A grid smoothing technique is incorporated into the adaptive grid routine, which is found to be more robust and efficient than the weight function filtering technique employed by other researchers. Since the present algebraic scheme requires no iteration or solution of differential equations, the computer time needed for grid adaptation is trivial, making the scheme useful for three-dimensional flow problems. Applications to two- and three-dimensional flow problems show that a considerable improvement in flowfield resolution can be achieved by using the proposed adaptive grid scheme. Although the scheme was developed with steady flow in mind, it is a good candidate for unsteady flow computations because of its efficiency.

Hsu, Andrew T.↗

DOE OSTI2025

Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar

This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ten-moment fluid model for low-temperature magnetized plasmas

In this paper, a one-dimensional 10-moment multi-fluid plasma model is developed and applied to low-temperature magnetized plasmas. The 10-moment model solves for six anisotropic pressure terms, in addition to density and three components of fluid momentum, which allows the model to capture finite kinetic effects. The results are benchmarked against a 5-moment model, which assumes that the gas constituents follow a Maxwellian velocity distribution function (VDF), and a particle-in-cell Monte Carlo collision model that allows for arbitrary non-Maxwellian VDFs. The models are compared in a one-dimensional, low-temperature, partially magnetized plasma test case. The 10-moment results accurately reproduce the anisotropic temperature profile in low-temperature magnetized plasmas, where shear gradients exist due to the E×B drift. We discuss the mechanisms by which the anisotropic pressure can be generated in low-temperature magnetized plasmas. In addition, the importance of a self-consistent heat flux closure to the 10-moment model is studied, showing consistency with other models only when the assumptions of the underlying model are met. The 10-moment model allows for study of electron inertia effects and non-Maxwellian VDFs without the need for kinetic methods that are more computationally expensive.

Kuldinow, Derek Amur (ORCID:0000000319730196)↗

NASA NTRS1980

Observations of neutral wind profiles between 115- and 175-km altitude in the dayside auroral oval

Lithium trail neutral wind measurements have been made in the morning dayside auroral oval as a function of altitude. During all four experiments the winds displayed a large altitude shear. In the most extreme case the wind at 135-km altitude was toward the south at 210 m/s, and at 185-km altitude toward the northwest at 170 m/s. A one-dimensional numerical solution to the Navier Stokes equation including an initial steady-state wind profile, viscosity, pressure gradient, Lorenz force and the Coriolis force was made in order to study the effect of auroral processes on the neutral atmosphere. Since electric fields and plasma density were measured, the Lorenz force could be modeled with reasonable accuracy. The pressure gradient was determined in an iterative way as a best fit to the observations. Within the limitations of a one-dimensional model the numerical solution is in reasonable agreement with one of the observations, which is applicable to such a modeling, and indicates that both Lorenz forces and pressure gradients due to auroral processes are required to explain the observation.

Pereira, E.↗

NASA NTRS2000

Potential Applications of Satellite Based Low Frequency Microwave Measurements of Snow and Ice

In this presentation we will examine some potential applications of low frequency microwave radar and radiometer data to remote sensing of snow and ice conditions over land. We focus on the following low frequency bands; L-band (1.28 GHz), S-band (2.69 GHz), and C-band (5.0 GHz). To predict the effect of snow cover on microwave emission, we need to characterize the dielectric properties of the snow in terms of important physical parameters such as snow density, temperature, and wetness. For the case of dry snow, we use an empirical mixing formula which gives the effective complex permittivity of snow as a function of density, temperature, and frequency. For wet snow, we use another mixing formula which gives the effective complex permittivity as a function of snow wetness. With dry snow, the loss at low microwave frequencies is very small so the corresponding penetration depths are very large (eg., 100 m). Clearly seasonal snow covers are far too thin to have a direct scattering or emission effect on these low frequency bands. There are, however, indirect effects introduced because of altered reflection at the snow/soil boundary, and an extra reflecting interface at the snow/air boundary. For C-band, layers of snow with different densities can have an impact if the number of layers grows sufficiently large. (eg., many meters of snow pack with cm-scale density layering.) Wet snow poses a more difficult problem. Liquid water is much more effective than ice at scattering and absorbing L-band radiation, so even a small amount of wetness will greatly reduce penetration. For example, with a snow wetness of 1 percent (volume fraction), and a density of 300 kg/cu. m, the penetration depths for L-band, S-band, and C-band are about 1.6 m, 0.3 m, and 0.15 m respectively. Very wet snow has more than 10 percent liquid water, and the corresponding L-band penetration is less than 0.2 m. Because the penetration distance is a strong function of frequency, it may be possible to identify a particular class of snow where the wetness is a few percent, and the depth is around one meter by looking at the frequency gradient.

West, Richard D.↗

NASA NTRS2016

Design and Growth of Novel Compounds for Radiation Sensors: Multinary Chalcogenides

Increasing threats of radiological weapons have revitalized the researches for low cost large volume -ray and neutron ray sensors In the past few years we have designed and grown ternary and quaternary lead and thallium chalcogenides and lead selenoiodides for detectors to meet these challenges. These materials are congruent, can be tailored to enhance the parameters required for radiation sensors. In addition, this class of compounds can be grown by Bridgman method which promises for large volume productions. We have single crystals of several compounds from the melt including Tl3AsSe3, Tl3AsSe3-xSx, TlGaSe2, AgGaGe3Se8, AgxLi1-xAgGaGe3Se8 and PbTlI5-x Sex compounds. Experimental studies indicate that these have very low absorption coefficient, low defect density and can be fabricated in any shape and sizes. These crystals do not require post growth annealing and do not show any second phase precipitates when processed for electrode bonding and other fabrication steps. In this paper we report purification, growth and fabrication of large Tl3AsSe3 (TAS) crystals. We observed that TAS crystals grown by using further purification of as supplied high purity source materials followed by directionally solidified charge showed higher resistivity than previously reported values. TAS also showed constant value as the function of voltage. A low thermal gradient and high purity source material were used to reduce thermal stresses in large crystals. By improving the purification of the as supplied source materials very high quality thallium, selenium and arsenic was achieved for preparing stoichiometric Tl3AsSe3 compound. Low gradient (<20K/cm) and slow growth rate (1-2 cm/day) produced crystals with reduced stress. Crystals did not show any micro cracking during fabrication of crystals grown with high purity and at low thermal gradient. Since thallium is a major component and very sensitive to surface oxidation, removal of surface and bulk oxides is very important. Intentional increase in the growth rate from 1cm/day to higher speed (>5cm/day) showed very different morphologies on the surface of the crystals. Electrical resistivity was one order of magnitude higher than previously reported value and it was observed to be constant as the function of frequency.

Singh, N. B.↗

DOE OSTI2023

Ab Initio Evaluation of Plutonium Dioxide $S(α,β)$ and Thermal Neutron Cross Sections

Plutonium Dioxide (PuO 2 ) is an advanced fuel-cycle nuclear fuel material for thermal and fast reactors, with a melting point at 3261.8 K and thermal conductivity above 3 Wm -1 K -1 for temperatures below 1500 K. Plutonium from spent UO 2 is reprocessed to form chemically stable mixed oxide (MOX) fuel. In contrast to metallic fuels, the low PuO 2 conductivity results in high thermal gradients between fuel center and surface, resulting in structural annealing and efficient fission product migration over burnup. Crystal binding affects the doppler broadening of epithermal resonances for nuclear fuels and scattering behavior of thermal neutrons. Currently, there is no ENDF/B Thermal Scattering Law, i.e., $S(α,β)$, evaluation for PuO 2 , only free atom cross sections for Plutonium and Oxygen, respectively, which neglect lattice contributions to total cross section. Herein, ab initio lattice dynamics (AILD) techniques are employed to calculate the phonon density of states (DOS) using spin-orbit-coupling density functional theory (DFT) to predict the PuO2 paramagnetic ground-state structure. These results highlight the evaluation of $S(α,β)$ for Plutonium and Oxygen, respectively in PuO 2 and consequential generation of thermal neutron scattering cross sections for high fidelity criticality safety analysis and reactor calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1997

Structures in Ionospheric Number Density and Velocity Associated with Polar Cap Ionization Patches

Spectral characteristics of polar cap F region irregularities on large density gradients associated with polar ionization patches are studied using in situ measurements made by the Dynamics Explorer 2 (DE 2) spacecraft. The 18 patches studied in this paper were identified by the algorithm introduced by Coley and Heelis, and they were encountered during midnight-noon passes of the spacecraft. Density and velocity spectra associated with these antisunward convecting patches are analyzed in detail. Observations indicate the presence of structure on most patches regardless of the distance between the patch and the cusp where they are believed to develop. Existence of structure on both leading and trailing edges is established when such edges exist. Results, which show no large dependence of Delta N/N power on the sign of the edge gradient del N, do not allow the identification of leading and trailing edges of the patch. The Delta N/N is an increasing function of gradient del N regardless of the sign of the gradient. The correlation between Delta N/N and Delta V is generally poor, but for a given intensity in Delta V, Delta N/N maximizes in regions of large gradients in N. There is evidence for the presence of unstructured patches that seem to co-exist with unstructured horizontal velocities. Slightly smaller spectral indices for trailing edges support the presence of the E X B drift instability. Although this instability is found to be operating in some cases, results suggest that stirring may be a significant contributor to kilometer-size structures in the polar cap.

Kivanc, O.↗

NASA NTRS2012

Background Oriented Schlieren Applied to Study Shock Spacing in a Screeching Circular Jet

Background oriented schlieren (BOS) is a recent development of the schlieren and shadowgraph methods. The BOS technique has the ability to provide visualizations of the density gradient in both the axial and radial directions. The resultant magnitude of the density gradients allows for comparison with shadowgraph images. This paper first compares data obtained by the BOS and shadowgraph techniques at identical conditions in a free jet. The patterns and spacing of the shock trains obtained by the two techniques are found to be consistent with one another. This provides confidence in the shock spacing measurement by the BOS technique. Due to its simpler setup, BOS is then applied to investigate the shock spacing associated with the screech phenomenon, especially during stage jumps. Screech frequencies from a 37.6 mm convergent nozzle, as a function of jet Mach number (M(sub j)), are shown to exhibit various stages. As many as eight stages are identified with the present nozzle over the range 1.0 < M(sub j) <1.7. BOS images are acquired at various screech conditions and the shock spacing is examined as a function of M(sub j).

Clem, Michelle M.↗

NASA NTRS1986

Wave propagation in pulsar magnetospheres - Refraction of rays in the open flux zone

The propagation of waves through a relativistically outflowing electron-positron plasma in a very strong dipolar magnetic field, conditions expected in pulsar magnetospheres, is investigated. Halmilton's equations is derived for the propagation of rays through a plasma which is inhomogeneous in density, magnetic field directions, and Lorentz factor. These equations are solved for rays propagating through the plasmas outflowing along the 'open' dipolar field lines in which the density decreases inversely as the radius cubed and in the case where gradients transverse to the radial direction exist. In the radial case, the effects of refraction on pulse profiles, spectrum, and polarization are examined, and the effects of a transverse gradient are indicated. Attention is given to models in which the observed broad bandwidth in the radio emission has its origin in a radius to frequency map. Models with broad-band emission at a single radius are also studied. These are compared to observations of pulse width and pulse component separation as a function of frequency. The origin of 'orthogonal modes' is discussed.

Barnard, J. J.↗

DOE OSTI2025

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗

NASA NTRS1981

Effects of rectilinear acceleration, optokinetic and caloric stimuli in space

The set of experiments comprising the Spacelab 1ES201 package designed to investigate the human vestibular system and equilibratory function in weightlessness are described. The specific objectives of the experiments include: (1) the determination of the threshold of perception of linear oscillatory motion; (2) measurement of physiological and subjective responses to supra threshold, linear and angular motion stimuli; (3) study of the postural adjustments, eye movements, and illusions of attitude and motion evoked by optokinetic stimuli, (i.e., moving visual patterns) in order to assess visual/vestibular interactions; (4) examination of the effect of thermal stimulations of the vestibular apparatus to determine if the eye movements elicited by the 'caloric test' are used by a density gradient in the semicircular canal; and (5) investigation of the pathogenesis of space motion sickness by recording signs and symptoms during the course of vestibular stimulation and, specifically, when the test subject is exposed to sustained, linear oscillatory motion.

Vonbaumgarten, R.↗

NASA NTRS1989

On the structure of pressure fluctuations in simulated turbulent channel flow

Pressure fluctuations in a turbulent channel flow are investigated by analyzing a database obtained from a direct numerical simulation. Detailed statistics associated with the pressure fluctuations are presented. Characteristics associated with the rapid (linear) and slow (nonlinear) pressure are discussed. It is found that the slow pressure fluctuations are larger than the rapid pressure fluctuations throughout the channel except very near the wall, where they are about the same magnitude. This is contrary to the common belief that the nonlinear source terms are negligible compared to the linear source terms. Probability density distributions, power spectra, and two-point correlations are examined to reveal the characteristics of the pressure fluctuations. The global dependence of the pressure fluctuations and pressure-strain correlations are also examined by evaluating the integral associated with Green's function representations of them. In the wall region where the pressure-strain terms are large, most contributions to the pressure-strain terms are from the wall region (i.e., local), whereas away from the wall where the pressure-strain terms are small, contributions are global. Structures of instantaneous pressure and pressure gradients at the wall and the corresponding vorticity field are examined.

Kim, John↗

NASA NTRS1989

On the structure of pressure fluctuations in simulated turbulent channel flow

Kim, John↗

NASA NTRS1994

Use of rotation to suppress thermosolutal convection in directionally solidified binary alloys

Effects of rotation on onset of convection during plane-front directional solidification of Pb-Sn and the pseudobinary system mercury cadmium telluride (Hg(1-x)Cd(x)Te), and on dendritic solidification of Pb-Sn have been studied by means of linear stability analysis. Incorporating Coriolis and centrifugal accelerations into the momentum equation of Coriell et al., we find that under realistic processing conditions, a large degree of stabilization can be achieved using modest rotation rates for both Pb-Sn and mercury cadmium telluride. At a growth velocity of 5 micron/sec and nominal liquid-side temperature gradient of 200 K/cm in Pb-Sn, rotation at 500 rpm results in a hundredfold increase in the critical Sn concentration. Large increases in the maximum allowable growth velocity at fixed melt composition are also attainable with modest rotation rates. The effect is amplified under conditions of reduced gravitational acceleration. For Hg(1-x)Cd(x)Te, we have also studied the nonrotating case. The key differences are due to the existence of a composition range for Hg(1-x)Cd(x)Te in which the melt density has a local maximum as a function of temperature. When the melt solidifies by cooling from below, the liquid density may initially increase with distance above the interface, before ultimately decreasing as the melt temperature increases above the value at which the local density maximum occurs. In contrast to the Pb-Sn case where density depends monotonically on temperature and composition, for Hg(1-x)Cd(x)Te there exists a critical value of the growth velocity above which plane-front solidification is unstable for all bulk CdTe mole fractions. Again, rotation leads to significant inhibition of onset. We identify the predicted stabilization with the Taylor-Proudman mechanism by which rotation inhibits thermal convection in a single-component fluid heated from below. In a binary liquid undergoing solidification, rotation inhibits the onset of buoyancy-driven convection, and has no effect on the short-wavelength morphological instability. At large growth velocities, the plane-front interface between liquid and solid becomes unstable with respect to a morphological instability and solidification occurs dendritically, with a mushy zone of dendrites and interdendritic fluid separating the solid from the melt. For the Pb-Sn system, rotation substantially suppresses the onset of convection in the mushy zone and in the overlying liquid, holding open the promise that rotation can suppress freckling and other macrosegregation defects.

Pearlstein, Arne J.↗

NASA NTRS1982

Radiation-induced defects in SiO2 as determined with XPS

An analytical method based on oxide/substrate intensity ratios is used to deduce the product of the atomic number density and electron mean free path as a function of depth, for the cases of device-quality gate oxides grown on Si substrates and irradiated with zero to 20 eV electrons during in situ X-ray photoelectron spectroscopy. These structures had been thinned stepwise to 25-60 A by means of a wet chemical depth-profiling procedure. Si(3+) species are formed in the Si/SiO2 interface region, and their observation during their relaxation and annihilation is correlated with strained Si-O-Si bonds. The observation of bond of cleavage and bond strain gradients in these samples is used to extend silica devitrification models for the explanation of fixed oxide charge generation and interface states.

Grunthaner, F. J.↗

DOE OSTI2020

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗