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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Hydrodynamic scaling of the deceleration-phase Rayleigh–Taylor instability

The scaling of the deceleration phase of inertial fusion direct-drive implosions is investigated for OMEGA and National Ignition Facility (NIF)-size targets. It is shown that the deceleration-phase Rayleigh–Taylor instability (RTI) does not scale hydro-equivalently with implosion size. This is because ablative stabilization resulting from thermal conduction and radiation transport in a spherically converging geometry is different on the two scales. As a consequence, NIF-scale implosions show lower hot-spot density and mass ablation velocity, allowing for higher RTI growth. On the contrary, stabilization resulting from density-gradient enhancement, caused by reabsorption of radiation emitted from the hot spot, is higher on NIF implosions. Since the RTI mitigation related to thermal conduction and radiation transport scale oppositely with implosion size, the degradation of implosion performance caused by the deceleration RTI is similar for NIF and OMEGA targets. It is found that a minimum threshold for the no-α Lawson ignition parameter of χ{sub Ω} ≈ 0.2 at the OMEGA scale is required to demonstrate hydro-equivalent ignition at the NIF scale for symmetric direct-drive implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Density of hydrophobically confined deeply cooled water investigated by small angle X-ray scattering

Water’s behavior near hydrophobic surfaces has attracted great attention due to chemical and geological applications. Here, we report small angle X-ray scattering (SAXS) studies of water confined in the hydrophobic nanoporous carbon material, CMK-1-14, from ambient to deeply cooled temperatures. By monitoring the scattering intensity of the first Bragg peak, which is directly related to the scattering length density contrast between the carbon matrix and the confined water, the average density of the hydrophobically confined water was determined from 300 K to 150 K at ambient pressure. Furthermore, differential scanning calorimetry and X-ray diffraction measurements showed that the majority of such hydrophobically confined water did not crystallize in the investigated temperature range. By exploiting the fast speed of SAXS measurements and the continuous temperature ramping, the average density profile and the deduced thermal expansion coefficient (α{sub p}) were obtained. We found that the well-known density maximum of water at 277 K downshifted to 260 K, and the density minimum which has been observed in hydrophilic confinement disappeared. In addition, the previously measured large density decreasing of 18% at low temperature was recalibrated to a more reasonable 10% instead. Consequently, the recalculated α{sub p} peak was found to be quite similar to that of the water confined in hydrophilic MCM-41-S-15 suggesting an intrinsic property of water, which does not sensitively depend on the confinement surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Contribution of counterions and degree of ionization for birefringence creation and relaxation kinetics parameters of PAH/PAZO films

Photo induced birefringent materials can be used to develop optical and conversion energy devices, and consequently, the study of the variables that influences the creation and relaxation of birefringence should be carefully analyzed. In this work, the parameters of birefringence creation and relaxation kinetics curves obtained on layer-by-layer (LBL) films, prepared from azo-polyectrolyte poly[1-[4-(3-carboxy-4 hydroxyphenylazo) benzene sulfonamido]-1,2-ethanediyl, sodium salt] (PAZO) and poly(allylamine hydrochloride)(PAH), are related with the presence of counterions and the degree of ionization of the polyelectrolytes. Those kinetics curves obtained on PAH/PAZO LBL films, prepared from PAH solutions with different pHs and maintaining the pH of PAZO solution constant at pH = 9, were analyzed taking into account the films composition which was characterized by X-ray photoelectron spectroscopy. The creation and relaxation birefringence curves are justified by two processes: one associated to local mobility of the azobenzene with a characteristic time 30 s and intensity constant and other associated with polymeric chains mobility with the characteristic time and intensity decreasing with pH. These results allow us to conclude that the birefringence creation process, associated to local mobility of azobenzenes is independent of the degree of ionization and of number of counterions or co-ions present while the birefringence creation process associated to mobility of chains have its characteristic time and intensity dependent of both degree of ionization and number of counterions. The birefringence relaxation processes are dependent of the degree of ionization. The analysis of the films composition revealed, in addition, the presence of a protonated secondary or tertiary amine revealing that PAZO may have positive charges and consequently a zwitterionic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Giant enhancement of nanoscale thermal radiation based on hyperbolic graphene plasmons

Excitation of surface plasmons enables super-Planckian thermal radiation far beyond the blackbody limit. By patterning a single layer of graphene sheet into ribbons, the closed circular dispersion of graphene plasmons is opened to become hyperbolic, leading to broadband singularities of density of states. Extremely high- k evanescent waves can now couple with hyperbolic graphene plasmons. Consequently, a giant enhancement of the near-field radiative heat flux, by more than one order of magnitude, is demonstrated here using rigorous numerical simulations. The findings may open promising pathways for highly efficient thermal management, energy harvesting, and sub-wavelength thermal imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Radiation from particles moving in small-scale magnetic fields created in solid-density laser-plasma laboratory experiments

Plasmas created by high-intensity lasers are often subject to the formation of kinetic-streaming instabilities, such as the Weibel instability, which lead to the spontaneous generation of high-amplitude, tangled magnetic fields. These fields typically exist on small spatial scales, i.e., “sub-Larmor scales.” Radiation from charged particles moving through small-scale electromagnetic (EM) turbulence has spectral characteristics distinct from both synchrotron and cyclotron radiation, and it carries valuable information on the statistical properties of the EM field structure and evolution. Consequently, this radiation from laser-produced plasmas may offer insight into the underlying electromagnetic turbulence. Here, we investigate the prospects for, and demonstrate the feasibility of, such direct radiative diagnostics for mildly relativistic, solid-density laser plasmas produced in lab experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Origins of enhanced thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films

In this research, we report the enhanced thermoelectric power factor in topologically insulating thin films of Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} with a thickness of 6–200 nm. Measurements of scanning tunneling spectroscopy and electronic transport show that the Fermi level lies close to the valence band edge, and that the topological surface state (TSS) is electron dominated. We find that the Seebeck coefficient of the 6 nm and 15 nm thick films is dominated by the valence band, while the TSS chiefly contributes to the electrical conductivity. In contrast, the electronic transport of the reference 200 nm thick film behaves similar to bulk thermoelectric materials with low carrier concentration, implying the effect of the TSS on the electronic transport is merely prominent in the thin region. The conductivity of the 6 nm and 15 nm thick film is obviously higher than that in the 200 nm thick film owing to the highly mobile TSS conduction channel. As a consequence of the enhanced electrical conductivity and the suppressed bipolar effect in transport properties for the 6 nm thick film, an impressive power factor of about 2.0 mW m{sup −1} K{sup −2} is achieved at room temperature for this film. Further investigations of the electronic transport properties of TSS and interactions between TSS and the bulk band might result in a further improved thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Exceptional gettering response of epitaxially grown kerfless silicon

The bulk minority-carrier lifetime in p- and n-type kerfless epitaxial (epi) crystalline silicon wafers is shown to increase >500× during phosphorus gettering. We employ kinetic defect simulations and microstructural characterization techniques to elucidate the root cause of this exceptional gettering response. Simulations and deep-level transient spectroscopy (DLTS) indicate that a high concentration of point defects (likely Pt) is “locked in” during fast (60 °C/min) cooling during epi wafer growth. The fine dispersion of moderately fast-diffusing recombination-active point defects limits as-grown lifetime, but can also be removed during gettering, confirmed by DLTS measurements. Synchrotron-based X-ray fluorescence microscopy indicates metal agglomerates at structural defects, yet the structural defect density is sufficiently low to enable high lifetimes. Consequently, after phosphorus diffusion gettering, epi silicon exhibits a higher lifetime than materials with similar bulk impurity contents but higher densities of structural defects, including multicrystalline ingot and ribbon silicon materials. Device simulations suggest a solar-cell efficiency potential of this material >23%.

DLTS↗
DOE OSTI2016

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Efficient estimators for likelihood ratio sensitivity indices of complex stochastic dynamics

We demonstrate that centered likelihood ratio estimators for the sensitivity indices of complex stochastic dynamics are highly efficient with low, constant in time variance and consequently they are suitable for sensitivity analysis in long-time and steady-state regimes. These estimators rely on a new covariance formulation of the likelihood ratio that includes as a submatrix a Fisher information matrix for stochastic dynamics and can also be used for fast screening of insensitive parameters and parameter combinations. The proposed methods are applicable to broad classes of stochastic dynamics such as chemical reaction networks, Langevin-type equations and stochastic models in finance, including systems with a high dimensional parameter space and/or disparate decorrelation times between different observables. Furthermore, they are simple to implement as a standard observable in any existing simulation algorithm without additional modifications.

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

High-coercivity magnetism in nanostructures with strong easy-plane anisotropy

Here, we report the fabrication of a rare-earth-free permanent-magnet material Co 3 Si in the form of nanoparticles and investigate its magnetic properties by experiments and density-functional theory (DFT). The DFT calculations show that bulk Co 3 Si has an easy-plane anisotropy with a high K 1 ≈ -64 Merg/cm 3 (-6.4 MJ/m 3 ) and magnetic polarization of 9.2 kG (0.92 T). In spite of having a negative anisotropy that generally leads to negligibly low coercivities in bulk crystals, Co 3 Si nanoparticles exhibit high coercivities (17.4 kOe at 10K and 4.3 kOe at 300 K). This result is a consequence of the unique nanostructure made possible by an effective easy-axis alignment in the cluster-deposition method and explained using micromagnetic analysis as a nanoscale phenomenon involving quantum-mechanical exchange interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Raman scattering mediated by neighboring molecules

Raman scattering is most commonly associated with a change in vibrational state within individual molecules, the corresponding frequency shift in the scattered light affording a key way of identifying material structures. In theories where both matter and light are treated quantum mechanically, the fundamental scattering process is represented as the concurrent annihilation of a photon from one radiation mode and creation of another in a different mode. Developing this quantum electrodynamical formulation, the focus of the present work is on the spectroscopic consequences of electrodynamic coupling between neighboring molecules or other kinds of optical center. To encompass these nanoscale interactions, through which the molecular states evolve under the dual influence of the input light and local fields, this work identifies and determines two major mechanisms for each of which different selection rules apply. The constituent optical centers are considered to be chemically different and held in a fixed orientation with respect to each other, either as two components of a larger molecule or a molecular assembly that can undergo free rotation in a fluid medium or as parts of a larger, solid material. The two centers are considered to be separated beyond wavefunction overlap but close enough together to fall within an optical near-field limit, which leads to high inverse power dependences on their local separation. In this investigation, individual centers undergo a Stokes transition, whilst each neighbor of a different species remains in its original electronic and vibrational state. Analogous principles are applicable for the anti-Stokes case. The analysis concludes by considering the experimental consequences of applying this spectroscopic interpretation to fluid media; explicitly, the selection rules and the impact of pressure on the radiant intensity of this process.

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

Extended magnetic exchange interactions in the high-temperature ferromagnet MnBi

The high-temperature ferromagnet MnBi continues to receive attention as a candidate to replace rare-earth-containing permanent magnets in applications above room temperature. This is due to a high Curie temperature, large magnetic moments, and a coercivity that increases with temperature. The synthesis of MnBi also allows for crystals that are free of interstitial Mn, enabling more direct access to the key interactions underlying the physical properties of binary Mn-based ferromagnets. In this work, we use inelastic neutron scattering to measure the spin waves of MnBi in order to characterize the magnetic exchange at low temperature. Consistent with the spin reorientation that occurs below 140 K, we do not observe a spin gap in this system above our experimental resolution. A Heisenberg model was fit to the spin wave data in order to characterize the long-range nature of the exchange. It was found that interactions up to sixth nearest neighbor are required to fully parametrize the spin waves. Surprisingly, the nearest-neighbor term is antiferromagnetic, and the realization of a ferromagnetic ground state relies on the more numerous ferromagnetic terms beyond nearest neighbor, suggesting that the ferromagnetic ground state arises as a consequence of the long-ranged interactions in the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Anharmonic densities of states: A general dynamics-based solution

Density of states is a fundamental physical characteristic that lies at the foundation of statistical mechanics and theoretical constructs that derive from them (e.g., kinetic rate theories, phase diagrams, and others). Even though most real physical systems are anharmonic, the vibrational density of states is customarily treated within the harmonic approximation, or with some partial, often limited, account for anharmonicity. The reason for this is that the problem of anharmonic densities of states stubbornly resisted a general and exact, yet convenient and straightforward in applications, solution. Here we formulate such a solution within both classical and quantum mechanics. It is based on actual dynamical behavior of systems as a function of energy and as observed, or monitored, on a chosen time scale, short or long. As a consequence, the resulting anharmonic densities of states are fully dynamically informed and, in general, time-dependent. As such, they lay the ground for formulation of new statistical mechanical frameworks that incorporate time and are ergodic, by construction, with respect to actual dynamical behavior of systems.

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

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W

Due to its enviable properties, tungsten is a leading candidate plasma facing material in nuclear fusion reactors. However, like many other metals, tungsten is known to be affected by the high doses of helium atoms incoming from the plasma. Indeed, the implanted interstitial helium atoms cluster together and, upon reaching a critical cluster size, convert into substitutional nanoscale He bubbles. These bubbles then grow by absorbing further interstitial clusters from the matrix. This process can lead to deleterious changes in microstructure, degradation of mechanical properties, and contamination of the plasma. In order to better understand the growth process, we use traditional and accelerated molecular dynamics simulations to investigate the interactions between interstitial He clusters and pre-existing bubbles. These interactions are characterized in terms of thermodynamics and kinetics. We show that the proximity of the bubble leads to an enhancement of the trap mutation rate and, consequently, to the nucleation of satellite bubbles in the neighborhood of existing ones. We also uncover a number of mechanisms that can lead to the subsequent annihilation of such satellite nanobubbles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

The kinetics of aerosol particle formation and removal in NPP severe accidents

Severe Nuclear Power Plant (NPP) accidents are accompanied by release of a massive amount of energy, radioactive products and hydrogen into the atmosphere of the NPP containment. A valid estimation of consequences of such accidents can only be carried out through the use of the integrated codes comprising a description of the basic processes which determine the consequences. A brief description of a coupled aerosol and thermal–hydraulic code to be used for the calculation of the aerosol kinetics within the NPP containment in case of a severe accident is given. The code comprises a KIN aerosol unit integrated into the KUPOL-M thermal–hydraulic code. Some features of aerosol behavior in severe NPP accidents are briefly described.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Optical and electronic properties of semiconducting Sn{sub 2}S{sub 3}

We report the electronic and optical properties of Sn{sub 2}S{sub 3} as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ∼1.75 eV. This is as a consequence of the Sn{sup 2+} s and Sn{sup 4+} s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn{sub 2}S{sub 3}. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn{sub 2}S{sub 3} shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers

Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream flow recirculation, and vortex shedding. Formation of “Λ” shape windward column waves is observed and explained by the combined upward and lateral surface motion. The existence of Rayleigh-Taylor instability as the primary mechanism for the windward column waves is verified for this case by comparing wavelengths from the simulations to those predicted by linear stability analyses. Physical arguments are employed to postulate that the type of instability manifested may be related to conditions such as the gas Weber number and the inlet turbulence level. The decreased column wavelength with increasing Weber number is found to cause enhanced surface stripping and early depletion of liquid core at higher Weber number. A peculiar “three-streak-two-membrane” liquid structure is identified at the lowest Weber number and explained as the consequence of the symmetric recirculation zones behind the jet column. It is found that the vortical flow downstream of the liquid column resembles a von Karman vortex street and that the coupling between the gas flow and droplet transport is weak for the conditions explored.

42 ENGINEERING↗