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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The 2-79 keV X-ray spectrum of the Circinus galaxy with NuSTAR, XMM-Newton, and Chandra: a fully Compton-thick active galactic nucleus

The Circinus galaxy is one of the closest obscured active galactic nuclei (AGNs), making it an ideal target for detailed study. Combining archival Chandra and XMM-Newton data with new NuSTAR observations, we model the 2-79 keV spectrum to constrain the primary AGN continuum and to derive physical parameters for the obscuring material. Chandra's high angular resolution allows a separation of nuclear and off-nuclear galactic emission. In the off-nuclear diffuse emission, we find signatures of strong cold reflection, including high equivalent-width neutral Fe lines. This Compton-scattered off-nuclear emission amounts to 18% of the nuclear flux in the Fe line region, but becomes comparable to the nuclear emission above 30 keV. The new analysis no longer supports a prominent transmitted AGN component in the observed band. We find that the nuclear spectrum is consistent with Compton scattering by an optically thick torus, where the intrinsic spectrum is a power law of photon index Γ = 2.2-2.4, the torus has an equatorial column density of N {sub H} = (6-10) × 10{sup 24} cm{sup –2}, and the intrinsic AGN 2-10 keV luminosity is (2.3-5.1) × 10{sup 42} erg s{sup –1}. These values place Circinus along the same relations as unobscured AGNs in accretion rate versus Γ and L{sub X} versus L {sub IR} phase space. NuSTAR's high sensitivity and low background allow us to study the short timescale variability of Circinus at X-ray energies above 10 keV for the first time. The lack of detected variability favors a Compton-thick absorber, in line with the spectral fitting results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Design of Radial pin Si Nanowires for High Performance Solar Cells

The quantum efficiency of solar cells, like of any photon detector, is dictated by the ability to absorb photons to create conducting carriers, and the efficiency to drive such carriers to electrodes for collection. Having a medium that enables full photon absorption in a short length, together with a long carrier lifetime that allows photo-generated carriers to reach electrodes before recombining are ideal, but are not always realistic. For example, silicon photovoltaics, despite being a major player in the solar cell market, suffer from the low absorption coefficient, thus requiring a thick absorbing layer which impairs the efficiency with which photogenerated carriers are collected. Radial silicon nanowires have been proposed as a candidate for reducing the optical absorption length and required processing purity in Si based solar cells without compromising their quantum efficiency and yet reducing the overall cell cost. On the one hand, incident light propagates along the axial dimension of the wires, and thus has a greater chance of being absorbed when the wire length extends beyond 10m due to inter-array light scattering effects. On the other hand, the core/shell p-i-n structure leads electrical current flow along sub-micron radii, which enables rapid collection of most photogenerated carriers as the transport length is typically less than the diffusion lengths of minority carriers. In this work, we perform Finite Difference Time Domain (FDTD) simulation to investigate the absorption process in arrayed radial nanowires.

ABSORPTION↗
DOE OSTI2024

Local step-flow dynamics in thin film growth with desorption

Desorption of deposited species plays a role in determining the evolution of surface morphology during crystal growth when the desorption time constant is short compared with the time to diffuse to a defect site, step edge, or kink. However, experiments to directly test the predictions of these effects are lacking. Novel techniques such as in situ coherent x-ray scattering can provide significant new information. Herein we present x-ray photon correlation spectroscopy (XPCS) measurements during diindenoperylene (DIP) vapor deposition on thermally oxidized silicon surfaces. DIP forms a nearly complete two-dimensional first layer over the range of temperatures studied (40–120 ⁢°C), followed by mounded growth during subsequent deposition. Local step flow within mounds was observed, and we find that there was a terrace-length-dependent behavior of the step edge dynamics. This led to unstable growth with rapid roughening (β>0.5) and deviation from a symmetric error-function-like height profile. At high temperatures, the grooves between the mounds tend to close up leading to nearly flat polycrystalline films. In conclusion, numerical analysis based on a (1+1)-dimensional model suggests that terrace-length dependent desorption of deposited ad-molecules is an essential cause of the step dynamics, and it influences the morphology evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Real-space atomic dynamics in metallic liquids investigated by inelastic neutron scattering

Understanding the dynamics of liquids at the atomic level remains a major challenge. Even though viscosity is one of the most fundamental properties of liquids, its atomistic origin is not fully elucidated. Through inelastic neutron scattering experiment on levitated metallic liquid droplets, the time-dependent pair correlation function, the Van Hove function, was determined for Z⁢r 50 ⁢C⁢u 50 and Z⁢r 80 ⁢P⁢t 20 liquids at various temperatures. The time for change in local atomic connectivity, τ LC , which is the timescale of atomic bond cutting and forming, is estimated based on the exponential decay of the nearest neighbor peak of the Van Hove function. At high temperatures above the crossover temperature T A , τ LC is equal to the Maxwell relaxation time, τ M =η/G ∞ , where η is the macroscopic shear viscosity and G ∞ is the high-frequency shear modulus. Below T A the ratio of τ M /τ LC increases with decreasing temperature, indicating increased atomic cooperativity as predicted by molecular dynamics simulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions

We characterize a concentrated 7.3 m CaCl 2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic properties, and extent of ion pairing previously suggested as concentration-dependent and often not observed at lower concentrations. Our Cl-NDIS measurements designate the solvent-shared ion pairing as dominant and the contact ion pairing (CIP) as insignificant even under conditions close to the solubility limit. The MD models parameterized against neutron diffraction with calcium isotopic substitution (Ca-NDIS) overestimate CIP despite successfully reproducing most of the Cl-NDIS signal. This drawback originates from the fact that Ca 2+ –Cl - interactions were primarily “hidden” in the Ca-NDIS signal due to overlapping with Ca 2+ –O w and Ca 2+ –H w contributions to the total scattering. Contrary, MD models with moderate CIP and possessing generally good performance at high concentrations fail to reproduce the NDIS measurements accurately. Therefore, the electronic polarization, introduced in most of the recent MD models via scaling ionic charges, resolves some but not all parameterization drawbacks. We conclude that despite improving the quality of MD models “on average,” the question “which model is the best” has not been answered but replaced by the question “which model is better for a given research.” An overall “good” model can still be inappropriate or, in some instances, “bad” and, unfortunately, produce erroneous results. Additionally, the accurate interpretation of several NDIS datasets, complemented by MD simulations, can prevent such mistakes and help identify the strengths, weaknesses, and convenient applications for corresponding computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solute diffusion behavior during heat treatment and its impact in Sc-microalloyed Al-Cu system

Scandium (Sc) is a promising microalloying element that enhances the strength and thermal stability of aluminum (Al) alloys. However, these benefits are not fully realized in aluminum-copper (Al-Cu) systems, and corrosion resistance often declines due to the complex phase evolution and diffusion behavior of Cu and Sc. Here, to clarify this, solute diffusion behavior and Cu-Sc interaction during heat treatment (HT) were investigated using in situ synchrotron-based transmission x-ray microscopy (TXM), wide-angle x-ray scattering (WAXS), and x-ray absorption near-edge structure (XANES) spectroscopy. The results, supported by electron microscopy, reveal strong Cu-Sc bonding that significantly impedes solute diffusion, leading to inhomogeneous solute distribution and non-uniform precipitation. Moreover, the Al-Cu-Sc eutectic phase exhibits high thermal stability, resisting dissolution even near the matrix liquidus. These findings quantitatively elucidate the sluggish diffusion kinetics of Cu and Sc, which can help redesign HT schedules to improve both mechanical properties and corrosion resistance in Sc-microalloyed Al-Cu alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Angular correlations of cosmic microwave background spectrum distortions from photon diffusion

ABSTRACT During cosmic recombination, charged particles bind into neutral atoms and the mean free path of photons rapidly increases, resulting in the familiar diffusion damping of primordial radiation temperature variations. An additional effect is a small photon spectrum distortion, because photons arriving from a particular sky direction were originally in thermal equilibrium at various spatial locations with different temperatures; the combination of these different blackbody temperature distributions results in a spectrum with a Compton y-distortion. Using the approximation that photons had zero mean free path prior to their second-to-last scattering, we derive an expression for the resulting y-distortion, and compute the angular correlation function of the diffusion y-distortion and its cross-correlation with the square of the photon temperature fluctuation. Detection of the cross-correlation is within reach of existing arcminute-resolution microwave background experiments such as the Atacama Cosmology Telescope and the South Pole Telescope.

Astronomy & Astrophysics↗
DOE OSTI2017

A Silicon Ratchet to Produce Power from Below-Bandgap Photons

Our work computationally demonstrates a new photovoltaic mechanism that generates power from incoherent, below-bandgap (THz) excitations of conduction band electrons in silicon. A periodic sawtooth potential, realized through elastic strain gradients along a 100 nm thick Si slab, biases the oscillatory motion of excited electrons, which preferentially jump and relax into the adjacent period on the right to generate a net current. The magnitude of the ratchet current increases with photon energy (20, 50, and 100 meV) and irradiance (≈MW cm –2 ), which control the probability of photon scattering, and peaks as a function of the well depth of the ratchet potential, and the dominant mode of energy loss (the 62 meV intervalley phonon). The internal power conversion efficiency of the ratchet has a maximum of 0.0083% at a photon energy of 100 meV, due to inefficiencies caused by isotropic scattering. This new photovoltaic mechanism uses wasted below-bandgap absorptions to enhance the directional diffusion of charge carriers and could be utilized to augment the efficiency of traditional photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2024

Hydrogen motion in near stoichiometric yttrium dihydride at elevated temperatures

The high-temperature motion of hydrogen in near stoichiometric yttrium dihydride (YH x , x = 1.62 and 1.87 at.%) was investigated using incoherent quasi-elastic neutron scattering and Density Functional Theory (DFT) calculations as a function of hydrogen stoichiometry. Translational motion (diffusivity) of hydrogen in yttrium dihydride was only observed in a temperature range of 1073–1173 K under vacuum environment. Here, the hydrogen motion was found to be limited to the tetrahedral sublattice, and diffusivity of hydrogen was observed to increase with decreasing hydrogen stoichiometry. The same behavior was also supported with DFT calculations. The DFT results also indicated that certain migration paths with smaller energy barriers favored H jump resulting in higher diffusivities.

08 HYDROGEN↗
DOE OSTI2024

Reversible Disorder-to-Order Transition Induced by Aqueous Lithiation in Vanadate Electrode Materials

Vanadium-based oxides are intriguing electrode materials in aqueous electrochemical systems owing to their low cost and high theoretical capacity for alkali storage, especially lithium (Li) ions. However, a sequence of phase transformations and irreversible structure distortion upon Li-ion intercalation causes structural instability and has been a lingering problem for vanadium oxide electrodes. Here, in this work, we investigate lithium vanadate (Li–V 3 O 8 ) for aqueous Li-ion intercalation and deintercalation processes. Unlike its crystalline V 2 O 5 polymorph, Li–V 3 O 8 retains monophasic lithiation, which is attributed to its disordered crystalline nature and large interplanar distance. Importantly, we show a unique and reversible sequence of disorder-to-order structural transition induced by the extent of lithiation, which indicates sequential interlayer and intralayer lithiation process, and vice versa in delithiation process, supported by electrokinetic analysis, in situ X-ray diffraction (XRD), and Debye scattering simulations. The absence of distortive phase transitions and multilithiation pathways facilitates Li-ion diffusion across the vanadate electrode materials to improve storage capacity. This work opens a new dimension for vanadium-based disordered oxides, accelerating the development of low-cost, aqueous electrochemical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Actinide 5f Occupations: The Case of PuO 2

In actinide chemistry, the formal number of open-shell 5f electrons, n open , is a well-defined quantity with an integer value. The effective 5f occupation, n f , additionally takes donation and back-donation into account, generally has a non-integer value, and has varying numerical definitions. The present study explores the important distinction between n f and n open in actinide chemistry with the example of PuO2, by using electronic structure methods with a relativistic Hamiltonian in combination with experimental Pu M 5 -edge high-energy-resolution X-ray absorption and emission spectroscopic data. The total donation to the metal in PuO 2 is between 3.1 and 2.4 electrons, depending on the type of calculation, most of which is to the Pu 6d and 5f shells. The donation into 5f is sensitive to the approximations in the electronic structure model but likely amounts to 1.6/0.8 electrons when the diffuse regions of the 5f shell are included/excluded. Valence band resonant inelastic X-ray scattering experiments demonstrate that Pu 5f electron density is present in the valence band; thus, there is a clear experimental signature of covalent bonding in PuO 2 . Pu M 5 -edge and M 3 -edge high-energy-resolution X-ray absorption near-edge structures for Pu 3+ and Pu 4+ in an aqueous solution are compared to PuO 2 , showing that Pu in PuO 2 has an nf closer to Pu 4+ (aq).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Deterministic scattering of relativistic electron beams by off-resonant circularly polarized electromagnetic waves

A mechanism is presented whereby relativistic electron beams localized in phase space are deterministically scattered by coherent circularly polarized electromagnetic waves without stochastic processes. It is shown via an exact single-particle analysis that the condition for maximal scattering is an off-resonant condition, contrary to previous kinetic analyses that predict maximal diffusion or interaction at exact resonance or its harmonics. The mechanism, verified by single-particle simulations, enables a fast, nonlinear redistribution of the beam particles. A possible application of this mechanism to runaway electron suppression is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Theoretical formulation of phase space microbunching instability in the presence of intrabeam scattering for single-pass or recirculation accelerators

Microbunching instability (MBI) has been one of the most challenging issues in designs of high-brightness beam transport lines for single-pass or recirculating accelerators. Although the intrabeam scattering (IBS) has long been studied in lepton or hadron storage rings as a slow diffusion process or in high-intensity proton linear accelerators as one mechanism for the beam halo, the effects of IBS on single-pass or recirculating electron accelerators have drawn attention only in the recent two decades due to emergence of linac-based or energy-recovery-linac-based fourth-generation light sources, which require high-quality electron beams during the beam transport. In this paper we develop a theoretical formulation of microbunching instability in the presence of IBS for single-pass or recirculation accelerators. To quantify MBI with inclusion of IBS, we start from the Vlasov-Fokker-Planck (VFP) equation, combining both collective interactions and incoherent IBS effects. The linearized VFP equation and the corresponding friction and diffusion coefficients are derived. The evolutions of the resultant density and energy modulations are formulated as a set of coupled integral equations. The theoretical formulation is then applied to a recirculating beamline design. The results from the semianalytical calculation are compared and show good agreement with massive particle tracking simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Comparison of Pyranometers and Reference Cells on Fixed and One-axis Tracking Surfaces

Photovoltaic (PV) system perfomance is monitored by a wide variety of sensors. These instruments range from secondary standard pyranometers to photodiode-based pyranometers to reference cells. Although instruments are mounted in the plane of array of the modules a wide range of results have been obtained. Some of these difference have been assumed to come from systematic uncertainties associated with the irradiance sensors. This study is an attempt to quantify these differences by comparing the output of selected thermopile-based pyranometers to photodiode-based pyranometers and reference cells on a horizontal surface, a fixed-tilt surface, and a one-axis tracking surface. This analysis focuses on clear-sky results from two sites with different climatic conditions. Several important features were observed. Photodiode-based pyranometers and reference cells produce widely different results under clear skies, especially at larger angles-of-incidence even though both instruments are based on measuring the short circuit current of solar cells. The difference is caused by the scattering of light as it passes through the glazing of the reference cell or the diffuser lens of the photodioded- base pyranometer. Both instruments are shown to have similar response to the spectral distribution of the irradiance when compared to the thermopile-based pyranometer that has a response nearly independent of the wavelength of light used by PV modules.

14 SOLAR ENERGY↗
DOE OSTI2017

Comparison of Pyranometers and Reference Cells on Fixed and One-Axis Tracking Surfaces: Preprint

A wide variety of sensors are used to monitor the irradiance incident on solar modules to evaluate the performance of photovoltaic (PV) systems. These instruments range from secondary standard pyranometers to photodiode-based pyranometers to reference cells. Although instruments are mounted in the plane of array of the modules, a wide range of results have been obtained. Some of these difference have been assumed to come from systematic uncertainties associated with the irradiance sensors. This study is an attempt to quantify these differences by comparing the output of selected thermopile pyranometers to photodiode-based pyranometers and reference cells on a horizontal surface, a fixed-tilt surface, and a one-axis tracking surface. This analysis focuses on clear-sky results from two sites with different climatic conditions. Several important features were observed. Photodiode-based pyranometers and reference cells produce widely different results under clear skies, especially at larger angles of incidence, even though both instruments are based on measuring the short-circuit current of solar cells. The difference is caused by the scattering of light as it passes through the glazing of the reference cell or the diffuser lens of the photodioded-base pyranometer. Both instruments are shown to have similar response to the spectral distribution of the irradiance when compared to the thermopile-based pyranometer, which has a response nearly independent of the wavelength of light used by PV modules.

14 SOLAR ENERGY↗
DOE OSTI2012

AMBIPOLAR DIFFUSION HEATING IN TURBULENT SYSTEMS

The temperature of the gas in molecular clouds is a key determinant of the characteristic mass of star formation. Ambipolar diffusion (AD) is considered one of the most important heating mechanisms in weakly ionized molecular clouds. In this work, we study the AD heating rate using two-fluid turbulence simulations and compare it with the overall heating rate due to turbulent dissipation. We find that for observed molecular clouds, which typically have Alfven Mach numbers of {approx}1 and AD Reynolds numbers of {approx}20, about 70% of the total turbulent dissipation is in the form of AD heating. AD has an important effect on the length scale where energy is dissipated: when AD heating is strong, most of the energy in the cascade is removed by ion-neutral drift, with a comparatively small amount of energy making it down to small scales. We derive a relation for the AD heating rate that describes the results of our simulations to within a factor of two. Turbulent dissipation, including AD heating, is generally less important than cosmic-ray heating in molecular clouds, although there is substantial scatter in both.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Heating and ablation of high- Z cryogenic pellets in high temperature plasmas

A kinetic model is developed here to determine the power deposition from energetic electrons into the neutral gas shield of an ablating high-Z pellet. For high-Z, the velocity distribution of the hot electrons is nearly isotropic, and we use this feature to develop solutions to the kinetic equation. In contrast to pre-existing models, we consider the effect of gyro-motion as well as elastic scattering of the hot electrons. Two limits are considered: when the gyro-frequency is much greater than the elastic collision frequency, the hot electrons diffuse longitudinally along the field lines as they slow down; but if the gyro-frequency is much less than the elastic collision frequency, the hot electrons diffuse radially. In both limits, it is possible to express the kinetic equation describing the hot electrons independently of the gas density profile, and therefore, the power deposition model is universal in this respect. The emphasis on elastic scattering yields an ablation rate which scales as Z -7/6 which is different than Z -2/3 shown in Sergeev et al (2006 Plasma Phys. Rep. 32 5). It is also demonstrated that the sheath potential required to maintain ambipolarity in the cloud scales as Z -1/3 . Fluid simulations yield ablation rates that scale with the four-thirds power of the pellet radius in agreement with [2].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Accelerating the solution of the S N equations with highly anisotropic scattering using the Fokker-Planck approximation

The discrete ordinates method can model forward-peaked transport problems accurately. However, convergence of discrete ordinates solution can become arbitrarily slow upon use of standard iterative procedures like source iteration. Standard zeroth and first moment-based acceleration methods like nonlinear diffusion acceleration and diffusion synthetic acceleration are ineffective in accelerating such problems because these methods do not correct higher order Legendre-moments of angular flux. In this paper, we explore the idea of using the Fokker-Planck approximation as a preconditioner to accelerate the convergence of solution of forward-peaked transport problems. Finally, we observe that such preconditioning can successfully reduce the iteration count by up to four orders of magnitude, and solver runtime by up to three orders of magnitude when compared to diffusion synthetic acceleration.

42 ENGINEERING↗