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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling

The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode(ELM) crashes and the consistent collisionality scaling of ELMenergy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELMenergy losses vs collisionality via a density scan. Moreover, the linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lower n. For nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELMenergy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. Finally, the critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Impact of relative phase shift on inward turbulent spreading

The relative cross-phase between density, temperature, and potential perturbations plays a major role in turbulent spreading and transport. Nonlinear Landau-Fluid simulations show that the electron wave-particle resonances provide a relatively strong parallel damping effect on the electron temperature perturbation and can induce a relative cross-phase shift of smaller than π∕2 angle between E × B velocity and the electron temperature perturbation for large electron temperature gradient, which yields a large spreading for electron. The relative phase for ions is about π∕2 and has no turbulent spreading effect on it. The inward turbulent spreading stops at the position where the radial turbulent correlation length is shorter than the magnetic surface spacing. The temperature pedestal height determines the energy loss due to the turbulent spreading.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

H-treatment impact on conductive-filament formation and stability in Ta{sub 2}O{sub 5}-based resistive-switching memory cells

In this article, we evidence the lower formation energy and improved stability of the conductive filament (CF) formed in TiN\Ta{sub 2}O{sub 5}\Ta resistive-switching memory cells treated in NH{sub 3} atmosphere at 400 °C. This annealing treatment results in (i) lower forming voltage, (ii) lower CF resistance, and (iii) longer retention lifetime of the oxygen-vacancy (V{sub o}) chain constituting the CF. Atomistic insights into these processes are provided by ab initio calculations performed for hydrogen (H) species incorporated in non-stoichiometric Ta{sub 2}O{sub 5} supercells: (i) V{sub o} formation energy is reduced by the presence of H, (ii) V{sub o}-chain CF conductivity is increased by V{sub o} + OH complex formation, and (iii) V{sub o}-chain retention is strengthened by the stable V{sub o} + OH complex. As a result, efficient CF formation and excellent state stability are obtained after 15 days at 250 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The impact of plasma dynamics on the self-magnetic-pinch diode impedance

In this study, the self-magnetic-pinch diode is being developed as an intense electron beam source for pulsed-power-driven x-ray radiography. The basic operation of this diode has long been understood in the context of pinched diodes, including the dynamic effect that the diode impedance decreases during the pulse due to electrode plasma formation and expansion. Experiments being conducted at Sandia National Laboratories' RITS-6 accelerator are helping to characterize these plasmas using time-resolved and time-integrated camera systems in the x-ray and visible. These diagnostics are analyzed in conjunction with particle-in-cell simulations of anode plasma formation and evolution. The results confirm the long-standing theory of critical-current operation with the addition of a time-dependent anode-cathode gap length. The results may suggest that anomalous impedance collapse is driven by increased plasma radial drift, leading to larger-than-average ion v r × B θ acceleration into the gap.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Impact of first-principles properties of deuterium–tritium on inertial confinement fusion target designs

A comprehensive knowledge of the properties of high-energy-density plasmas is crucial to understanding and designing low-adiabat, inertial confinement fusion (ICF) implosions through hydrodynamic simulations. Warm-dense-matter (WDM) conditions are routinely accessed by low-adiabat ICF implosions, in which strong coupling and electron degeneracy often play an important role in determining the properties of warm dense plasmas. The WDM properties of deuterium–tritium (DT) mixtures and ablator materials, such as the equation of state, thermal conductivity, opacity, and stopping power, were usually estimated by models in hydro-codes used for ICF simulations. In these models, many-body and quantum effects were only approximately taken into account in the WMD regime. Moreover, the self-consistency among these models was often missing. To examine the accuracy of these models, we have systematically calculated the static, transport, and optical properties of warm dense DT plasmas, using first-principles (FP) methods over a wide range of densities and temperatures that cover the ICF “path” to ignition. These FP methods include the path-integral Monte Carlo (PIMC) and quantum-molecular dynamics (QMD) simulations, which treat electrons with many-body quantum theory. The first-principles equation-of-state table, thermal conductivities (κ{sub QMD}), and first principles opacity table of DT have been self-consistently derived from the combined PIMC and QMD calculations. They have been compared with the typical models, and their effects to ICF simulations have been separately examined in previous publications. In this paper, we focus on their combined effects to ICF implosions through hydro-simulations using these FP-based properties of DT in comparison with the usual model simulations. We found that the predictions of ICF neutron yield could change by up to a factor of ∼2.5; the lower the adiabat of DT capsules, the more variations in hydro-simulations. The FP-based properties of DT are essential for designing ICF ignition targets. Future work on first-principles studies of ICF ablator materials is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Impact of symmetry on the ferroelectric properties of CaTiO 3 thin films

Epitaxial strain is a powerful tool to induce functional properties such as ferroelectricity in thin films of materials that do not possess ferroelectricity in bulk form. In this paper, a ferroelectric state was stabilized in thin films of the incipient ferroelectric, CaTiO 3 , through the careful control of the biaxial strain state and TiO 6 octahedral rotations. Detailed structural characterization was carried out by synchrotron x-ray diffraction and scanning transmission electron microscopy. CaTiO 3 filmsgrown on La 0.18 Sr 0.82 Al 0.59 Ta 0.41 O 3 (LSAT) and NdGaO 3 (NGO) substrates experienced a 1.1% biaxial strain state but differed in their octahedral tilt structures. A suppression of the out-of-plane rotations of the TiO 6 octahedral in filmsgrown on LSAT substrates resulted in a robust ferroelectricI4 mm phase with remnant polarization ~5 μC/cm 2 at 10 K and T c near 140 K. In contrast, filmsgrown on NGO substrates with significant octahedral tilting showed reduced polarization and T c . Finally, these results highlight the key role played by symmetry in controlling the ferroelectric properties of perovskite oxide thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Impact of inward turbulence spreading on energy loss of edge-localized modes

Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes(ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulencetransport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. As a result, the gyrofluid simulations show that the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Impact of implanted phosphorus on the diffusivity of boron and its applicability to silicon solar cells

Boron diffusivity reduction in extrinsically doped silicon was investigated in the context of a process combination consisting of BBr{sub 3} furnace diffusion and preceding Phosphorus ion implantation. The implantation of Phosphorus leads to a substantial blocking of Boron during the subsequent Boron diffusion. First, the influences of ion implantation induced point defects as well as the initial P doping on B diffusivity were studied independently. Here, it was found that not the defects created during ion implantation but the P doping itself results in the observed B diffusion retardation. The influence of the initial P concentration was investigated in more detail by varying the P implantation dose. A secondary ion mass spectrometry (SIMS) analysis of the BSG layer after the B diffusion revealed that the B diffusion retardation is not due to potential P content in the BSG layer but rather caused by the n-type doping of the crystalline silicon itself. Based on the observations the B diffusion retardation was classified into three groups: (i) no reduction of B diffusivity, (ii) reduced B diffusivity, and (iii) blocking of the B diffusion. The retardation of B diffusion can well be explained by the phosphorus doping level resulting in a Fermi level shift and pairing of B and P ions, both reducing the B diffusivity. Besides these main influences, there are probably additional transient phenomena responsible for the blocking of boron. Those might be an interstitial transport mechanism caused by P diffusion that reduces interstitial concentration at the surface or the silicon/BSG interface shift due to oxidation during the BBr{sub 3} diffusion process. Lifetime measurements revealed that the residual (non-blocked) B leads to an increased dark saturation current density in the P doped region. Nevertheless, electrical quality is on a high level and was further increased by reducing the B dose as well as by removing the first few nanometers of the silicon surface after the BBr{sub 3} diffusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The impact of ultra-thin titania interlayers on open circuit voltage and carrier lifetime in thin film solar cells

We study the effects of modifying indium tin oxide electrodes with ultrathin titania (TiO 2 ) layers grown via plasma-enhanced atomic layer deposition (PE-ALD). We find an optimal thickness of PE-ALD-grown titania by tracking performance, which initially increases, peaks, and eventually decreases with increasing TiO 2 thickness. We use scanning Kelvin probe microscopy (SKPM) to measure both the local work function and its distribution as a function of TiO 2 thickness. We find that the variance in contact potential difference across the surface of the film is related to either the amorphous or anatase TiO 2 form. Finally, we use local SKPM recombination rate experiments, supported by bulk transient photovoltage and charge extraction measurements. Here, we show that the optimum TiO 2 thickness is the one for which the carrier lifetime is the longest and the charge carrier density is the highest, when the TiO 2 is amorphous, in agreement with the device measurements.

14 SOLAR ENERGY↗
DOE OSTI2016

The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code

The extended-MHD NIMROD code [C. R. Sovinec and J. R. King, J. Comput. Phys. 229, 5803 (2010)] is verified against the ideal-MHD ELITE code [H. R. Wilson et al., Phys. Plasmas 9, 1277 (2002)] on a diverted tokamak discharge. When the NIMROD model complexity is increased incrementally, resistive and first-order finite-Larmour radius effects are destabilizing and stabilizing, respectively. Lastly, the full result is compared to local analytic calculations which are found to overpredict both the resistive destabilization and drift stabilization in comparison to the NIMROD computations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-Bethe-Salpeter equation approach, based on configurations modeled by path-integral molecular dynamics with the deep-learning technique. The neural network is trained on ab initio data obtained with strongly constrained and appropriately normed density functional theory. The observed changes in the XAS features of the NaCl solution, compared to those of pure water, are in good agreement between experimental and theoretical results. We provided detailed explanations for these spectral changes that occur when NaCl is solvated in pure water. Specifically, the presence of solvating ion pairs leads to localization of electron-hole excitons. As a result, our theoretical XAS results support the theory that the effects of the solvating ions on the H-bond network are mainly confined within the first hydration shell of ions, however beyond the shell the arrangement of water molecules remains to be comparable to that observed in pure water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

MEASUREMENT AND CALCULATION OF ABSOLUTE SINGLE AND MULTIPLE CHARGE EXCHANGE CROSS SECTIONS FOR Fe {sup q} {sup +} IONS IMPACTING H{sub 2}O

Charge exchange (CE) plays a fundamental role in the collisions of solar- and stellar-wind ions with lunar and planetary exospheres, comets, and circumstellar clouds. Reported herein are absolute cross sections for single, double, triple, and quadruple CE of Fe {sup q} {sup +} (q = 5-13) ions with H{sub 2}O at a collision energy of 7q keV. One measured value of the pentuple CE is also given for Fe {sup 9} {sup +} ions. An electron cyclotron resonance ion source is used to provide currents of the highly charged Fe ions. Absolute data are derived from knowledge of the target gas pressure, target path length, and incident and charge-exchanged ion currents. Experimental cross sections are compared with new results of the n-electron classical trajectory Monte Carlo approximation. The radiative and non-radiative cascades following electron transfers are approximated using scaled hydrogenic transition probabilities and scaled Auger rates. Also given are estimates of cross sections for single capture, and multiple capture followed by autoionization, as derived from the extended overbarrier model. These estimates are based on new theoretical calculations of the vertical ionization potentials of H{sub 2}O up to H{sub 2}O{sup 10+}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

THE IMPACT OF BARYON PHYSICS ON THE STRUCTURE OF HIGH-REDSHIFT GALAXIES

We study the detailed structure of galaxies at redshifts z {>=} 2 using cosmological simulations with improved modeling of the interstellar medium and star formation. The simulations follow the formation and dissociation of molecular hydrogen and include star formation only in cold molecular gas. The molecular gas is more concentrated toward the center of galaxies than the atomic gas, and as a consequence, the resulting stellar distribution is very compact. For halos with total mass above 10{sup 11} M{sub Sun }, the median half-mass radius of the stellar disks is 0.8 kpc at z Almost-Equal-To 3. The vertical structure of the molecular disk is much thinner than that of the atomic neutral gas. Relative to the non-radiative run, the inner regions of the dark matter halo change shape from prolate to mildly oblate and align with the stellar disk. However, we do not find evidence for a significant fast-rotating 'dark disk' of dark matter around the stellar disk. The outer halo regions retain the orientation acquired during accretion and mergers and are significantly misaligned with the inner regions. The radial profile of the dark matter halo contracts in response to baryon dissipation, establishing an approximately isothermal profile throughout most of the halo. This effect can be accurately described by a modified model of halo contraction. The angular momentum of a fixed amount of inner dark matter is approximately conserved over time, while in the dissipationless case most of it is transferred outward during mergers. The conservation of the dark matter angular momentum provides supporting evidence for the validity of the halo contraction model in a hierarchical galaxy formation process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

TESTING MODELS OF INTRINSIC BRIGHTNESS VARIATIONS IN TYPE Ia SUPERNOVAE AND THEIR IMPACT ON MEASURING COSMOLOGICAL PARAMETERS

For spectroscopically confirmed Type Ia supernovae we evaluate models of intrinsic brightness variations with detailed data/Monte Carlo comparisons of the dispersion in the following quantities: Hubble-diagram scatter, color difference (B - V - c) between the true B - V color and the fitted color (c) from the SALT-II light curve model, and photometric redshift residual. The data sample includes 251 ugriz light curves from the three-season Sloan Digital Sky Survey-II and 191 griz light curves from the Supernova Legacy Survey 3 year data release. We find that the simplest model of a wavelength-independent (coherent) scatter is not adequate, and that to describe the data the intrinsic-scatter model must have wavelength-dependent variations resulting in a {approx}0.02 mag scatter in B - V - c. Relatively weak constraints are obtained on the nature of intrinsic scatter because a variety of different models can reasonably describe this photometric data sample. We use Monte Carlo simulations to examine the standard approach of adding a coherent-scatter term in quadrature to the distance-modulus uncertainty in order to bring the reduced {chi}{sup 2} to unity when fitting a Hubble diagram. If the light curve fits include model uncertainties with the correct wavelength dependence of the scatter, we find that this approach is valid and that the bias on the dark energy equation-of-state parameter w is much smaller ({approx}0.001) than current systematic uncertainties. However, incorrect model uncertainties can lead to a significant bias on the distance moduli, with up to {approx}0.05 mag redshift-dependent variation. This bias is roughly reduced in half after applying a Malmquist bias correction. For the recent SNLS3 cosmology results, we estimate that this effect introduces an additional systematic uncertainty on w of {approx}0.02, well below the total uncertainty. This uncertainty depends on the choice of viable scatter models and the choice of supernova (SN) samples, and thus this small w-uncertainty is not guaranteed in future cosmology results. For example, the w-uncertainty for SDSS+SNLS (dropping the nearby SNe) increases to {approx}0.04.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE IMPACT OF METALLICITY ON THE RATE OF TYPE Ia SUPERNOVAE

The metallicity of a star strongly affects both its evolution and the properties of the stellar remnant that results from its demise. It is generally accepted that stars with initial masses below {approx}8 M{sub Sun} leave behind white dwarfs and that some sub-population of these lead to Type Ia supernovae (SNe Ia). However, it is often tacitly assumed that metallicity has no effect on the rate of SNe Ia. We propose that a consequence of the effects of metallicity is to significantly increase the SN Ia rate in lower-metallicity galaxies, in contrast to previous expectations. This is because lower-metallicity stars leave behind higher-mass white dwarfs, which should be easier to bring to explosion. We first model SN Ia rates in relation to galaxy masses and ages alone, finding that the elevation in the rate of SNe Ia in lower-mass galaxies measured by Lick Observatory SN Search is readily explained. However, we then see that models incorporating this effect of metallicity agree just as well. Using the same parameters to estimate the cosmic SN Ia rate, we again find good agreement with data up to z Almost-Equal-To 2. We suggest that this degeneracy warrants more detailed examination of host galaxy metallicities. We discuss additional implications, including for hosts of high-z SNe Ia, the SN Ia delay time distribution, super-Chandrasekhar SNe, and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗