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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Competing electronic states emerging on polar surfaces

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Proximity ferroelectricity in wurtzite heterostructures

Proximity ferroelectricity is an interface-associated phenomenon in electric-field-driven polarization reversal in a non-ferroelectric polar material induced by one or more adjacent ferroelectric materials. Here, in this paper, we report proximity ferroelectricity in wurtzite ferroelectric heterostructures. In the present case, the non-ferroelectric layers are AlN and ZnO, whereas the ferroelectric layers are Al 1−x B x N, Al 1−x Sc x N and Zn 1−x Mg x O. The layered structures include nitride–nitride, oxide–oxide and nitride–oxide stacks that feature two-layer (asymmetric) and three-layer (symmetric) configurations. Ferroelectric switching in both layers is validated by multimodal characterization methods, including polarization hysteresis, anisotropic chemical etching, second harmonic generation, piezo response force microscopy, electromechanical testing and atomic resolution polarization orientation imaging in real space by scanning transmission electron microscopy. We present a physical switching model in which antipolar nuclei originate in the ferroelectric layer and propagate towards the internal non-ferroelectric interface. The domain wall leading edge produces elastic and electric fields that extend beyond the interface at close proximity, reducing the switching barrier in the non-ferroelectric layer, and allowing complete domain propagation without breakdown. Density functional theory calculations of polymorph energies, reversal barriers and domain wall energies support this model. Proximity ferroelectricity enables polarization reversal in wurtzites without the chemical or structural disorder that accompanies elemental substitution, opening new questions and opportunities regarding interface-based ferroelectricity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin for electrochemically driven phase transformation in the oxygen electrode for a solid oxide cell

The next generation of fuel cells, electrolyzers, and batteries requires higher power, faster kinetics, and larger energy density, which necessitate the use of compositionally complex oxides to achieve multifunctionalities and activity. These compositionally complex oxides may change their phases and structures during an electrochemical process—a so-called “electrochemically driven phase transformation.” The origin for such a phase change has remained obscure. The aim of this paper is to present an experimental study and a theoretical analysis of phase evolution in praseodymium nickelates. Nickelate-based electrodes show up to 60 times greater phase transformation during operation when compared with thermally annealed ones. Theoretical analysis suggests that the presence of a reduced oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is the origin for the phase change in an oxygen electrode. Guided by the theory, the addition of the electronic conduction in the interface layer leads to the significant suppression of phase change while improving cell performance and performance stability.

25 ENERGY STORAGE↗
DOE OSTI2020

Study of Se and Cl segregation in poly-crystalline CdSeTe

CdTe based thin film solar cells have shown to be competitive in terms of efficiency and low cost, but the polycrystalline structure and low minority carrier lifetime constrain CdTe based devices from reaching the theoretical efficiency limit. In this work, the effect of Se and Cl segregation in polycrystalline CdSeTe photovoltaic devices was studied. We demonstrated using two-photon time-resolved photoluminescence (TRPL) that the Se alloyed CdSeTe absorber layer shows high minority carrier lifetime, and used density functional theory (DFT) calculations to explain the origin of such high lifetime.

cadmium compounds↗
DOE OSTI2022

Export of Ice Sheet Meltwater from Upernavik Fjord, West Greenland

Meltwater from Greenland is an important freshwater source for the North Atlantic Ocean, released into the ocean at the head of fjords in the form of runoff, submarine melt, and icebergs. The meltwater release gives rise to complex in-fjord transformations that result in its dilution through mixing with other water masses. The transformed waters, which contain the meltwater, are exported from the fjords as a new water mass Glacially Modified Water (GMW). Here we use summer hydrographic data collected from 2013 to 2019 in Upernavik, a major glacial fjord in northwest Greenland, to describe the water masses that flow into the fjord from the shelf and the exported GMWs. Using an optimum multi-parameter technique across multiple years we then show that GMW is composed of 57.8% ± 8.1% Atlantic Water (AW), 41.0% ± 8.3% Polar Water (PW), 1.0% ± 0.1% subglacial discharge, and 0.2% ± 0.2% submarine meltwater. We show that the GMW fractional composition cannot be described by buoyant plume theory alone since it includes lateral mixing within the upper layers of the fjord not accounted for by buoyant plume dynamics. Consistent with its composition, we find that changes in GMW properties reflect changes in the AW and PW source waters. Using the obtained dilution ratios, this study suggests that the exchange across the fjord mouth during summer is on the order of 50 mSv (1 Sv ≡ 10 6 m 3 s –1 ) (compared to a freshwater input of 0.5 mSv). This study provides a first-order parameterization for the exchange at the mouth of glacial fjords for large-scale ocean models.

58 GEOSCIENCES↗
NASA NTRS1978

Noise characteristics of upper surface blown configurations: Summary

A systematic experimental program was conducted to develop a data base for the noise and related flow characteristics of upper surface blown configurations. The effect of various geometric and flow parameters was investigated experimentally. The dominant noise was identified from the measured flow and noise characteristics to be generated downstream of the trailing edge. The possibilities of noise reduction techniques were explored. An upper surface blown (USB) noise prediction program was developed to calculate noise levels at any point and noise contours (footprints). Using this noise prediction program and a cruise performance data base, aircraft design studies were conducted to integrate low noise and good performance characteristics. A theory was developed for the noise from the highly sheared layer of a trailing edge wake. Theoretical results compare favorably with the measured noise of the USB model.

Reddy, N. N.↗
NASA NTRS1979

Formulation of aerodynamic prediction techniques for hypersonic configuration design

An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Supersonic second order potential theory was examined in detail to meet this objective. Shock layer integral techniques were considered as an alternative means of predicting gross aerodynamic characteristics. Several numerical pilot codes were developed for simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the second order computations indicated good agreement with higher order solutions and experimental results for a variety of wing like shapes and values of the hypersonic similarity parameter M delta approaching one.

Source record↗
NASA NTRS1981

On the theory of coronal heating mechanisms

The present state-of-the-art of two classes of theories of coronal heating is examined: (1) heating by acoustic processes in the 'nonmagnetic' parts of the atmosphere (the shock-wave theory is an example); and (2) heating by electrodynamic processes in the magnetic regions of the corona (beta much less than 1) either by MHD waves or current heating in regions with high electric current densities (flare-type heating). It is concluded that the mechanism of the heating of the solar chromosphere and corona remains an open question, especially in explaining detailed atmospheric structures. The acoustic theory might be correct with little modification for most of the chromosphere, but as soon as the atmosphere shows a high degree of structure as in the corona and transition layer the magnetic field must play a dominant role. It appears that the current heating theories have a small range of applicability, while the MHD-wave theories are the most promising.

Kuperus, M.↗
NASA NTRS1986

Recent advances in aerodynamics

Papers are presented on unsteady transonic aerodynamics and aeroelasticity, the unsteady separation phenomenon, and a wind tunnel method for V/STOL testing. Also considered are vortex-edge interactions, jet instability theory, large-scale organized motions in jets and shear layers, and the evolution of adaptive-wall wind tunnels. Other topics include advances in ejector thrust augmentation, multiple jet impingement flowfields, and recent advances in prediction methods for jet-induced effects on V/STOL aircraft.

Krothapalli, A.↗
NASA NTRS1992

Application of the variational-asymptotical method to composite plates

A method is developed for the 3D analysis of laminated plate deformation which is an extension of a variational-asymptotical method by Atilgan and Hodges (1991). Both methods are based on the treatment of plate deformation by splitting the 3D analysis into linear through-the-thickness analysis and 2D plate analysis. Whereas the first technique tackles transverse shear deformation in the second asymptotical approximation, the present method simplifies its treatment and restricts it to the first approximation. Both analytical techniques are applied to the linear cylindrical bending problem, and the strain and stress distributions are derived and compared with those of the exact solution. The present theory provides more accurate results than those of the classical laminated-plate theory for the transverse displacement of 2-, 3-, and 4-layer cross-ply laminated plates. The method can give reliable estimates of the in-plane strain and displacement distributions.

Hodges, Dewey H.↗
NASA NTRS1995

Chromospheric models for Altair (A7 IV-V)

The star, Altair (A7 IV-V), is clearly shown to have Lyman-alpha emission of chromospheric origin, while no evidence is found for the Mg II emission reported in previous investigations. We present non-Local Thermodymanic Equilibrium (non-LTE) semiempirical models incorporating partial redistribution of the chromosphere of Altair that reproduce the observed Lyman-alpha emission and the Mg II resonance absorption at 2800 A. We unambiguously establihed that chromospheres exist at spectral types as early as A7 on the main sequence, and we also demonstrate that it very unlikely that the observed emission originates in a corotating expanding wind. This result represents a new challenge for chromospheric heating theories. It may indicate that both differential rotation and convection layers, at least near the equator, exist in this fast rotating (v sin i = 220 km/s) star.

Ferrero, R. Freire↗
NASA NTRS1998

Preliminary Work for Examining the Scalability of Reinforcement Learning

Researchers began studying automated agents that learn to perform multiple-step tasks early in the history of artificial intelligence (Samuel, 1963; Samuel, 1967; Waterman, 1970; Fikes, Hart & Nilsonn, 1972). Multiple-step tasks are tasks that can only be solved via a sequence of decisions, such as control problems, robotics problems, classic problem-solving, and game-playing. The objective of agents attempting to learn such tasks is to use the resources they have available in order to become more proficient at the tasks. In particular, each agent attempts to develop a good policy, a mapping from states to actions, that allows it to select actions that optimize a measure of its performance on the task; for example, reducing the number of steps necessary to complete the task successfully. Our study focuses on reinforcement learning, a set of learning techniques where the learner performs trial-and-error experiments in the task and adapts its policy based on the outcome of those experiments. Much of the work in reinforcement learning has focused on a particular, simple representation, where every problem state is represented explicitly in a table, and associated with each state are the actions that can be chosen in that state. A major advantage of this table lookup representation is that one can prove that certain reinforcement learning techniques will develop an optimal policy for the current task. The drawback is that the representation limits the application of reinforcement learning to multiple-step tasks with relatively small state-spaces. There has been a little theoretical work that proves that convergence to optimal solutions can be obtained when using generalization structures, but the structures are quite simple. The theory says little about complex structures, such as multi-layer, feedforward artificial neural networks (Rumelhart & McClelland, 1986), but empirical results indicate that the use of reinforcement learning with such structures is promising. These empirical results make no theoretical claims, nor compare the policies produced to optimal policies. A goal of our work is to be able to make the comparison between an optimal policy and one stored in an artificial neural network. A difficulty of performing such a study is finding a multiple-step task that is small enough that one can find an optimal policy using table lookup, yet large enough that, for practical purposes, an artificial neural network is really required. We have identified a limited form of the game OTHELLO as satisfying these requirements. The work we report here is in the very preliminary stages of research, but this paper provides background for the problem being studied and a description of our initial approach to examining the problem. In the remainder of this paper, we first describe reinforcement learning in more detail. Next, we present the game OTHELLO. Finally we argue that a restricted form of the game meets the requirements of our study, and describe our preliminary approach to finding an optimal solution to the problem.

Clouse, Jeff↗
NASA NTRS2000

CLUST - EVAP Monte Carlo Simulation Applications for Determining Effective Energy Deposition in Silicon by High Energy Protons

The CLUST-EVAP is a Monte Carlo simulation of the interaction of high energy (25 - 400 MeV) protons with silicon nuclei. The initial nuclear cascade stage is modeled using the CLUST model developed by Indiana University over 30 years ago. The second stage, in which the excited nucleus evaporates particles in random directions, is modeled according to the evaporation algorithm provided by H. H. K. Tang of IBM. Using the CLUST-EVAP code to model fragment produ6tion and the Vavilov-Landau theory to model fluctuations in direct ionization in thin silicon layers, we have predicted energy deposition in silicon components for various geometrical configurations. We have compared actual measurements with model predictions for geometry's such as single, thin silicon particle detectors, telescopic particle detectors flown in space to measure the environment, and thin sensitive volumes of modern micro-electronic components. We have recently compared the model predictions with actual measurements made by the DOSTEL spectrometer flown in the Shuttle payload bay on STS-84. The model faithfully reproduces the features and aids in interpretation of flight results of this instrument. We have also applied the CLUST-EVAP model to determine energy deposition in the thin sensitive volumes of modern micro-electronic components. We have accessed the ability of high energy (200 MeV) protons to induce latch-up in certain devices that are known to latch up in heavy ion environments. However, some devices are not nearly as susceptible to proton induced latch-up as expected according to their measured heavy ion latch-up cross sections. The discrepancy is believed to be caused by the limited range of the proton-silicon interaction fragments. The CLUST-EV AP model was used to determine a distribution of these fragments and their range and this is compared to knowledge of the ranges required based on the known device structure. This information is especially useful in accessing the risk to on-orbit perfonnance in a heavy ion environment based on testing performed with only protons.

ONeill, Pat M.↗
NASA NTRS2014

Nonlinear Aeroelastic Analysis of the HIAD TPS Coupon in the NASA 8' High Temperature Tunnel: Theory and Experiment

The purpose of this work is to develop a set of theoretical and experimental techniques to characterize the aeroelasticity of the thermal protection system (TPS) on the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). A square TPS coupon experiences trailing edge oscillatory behavior during experimental testing in the 8' High Temperature Tunnel (HTT), which may indicate the presence of aeroelastic flutter. Several theoretical aeroelastic models have been developed, each corresponding to a different experimental test configuration. Von Karman large deflection theory is used for the plate-like components of the TPS, along with piston theory for the aerodynamics. The constraints between the individual TPS layers and the presence of a unidirectional foundation at the back of the coupon are included by developing the necessary energy expressions and using the Rayleigh Ritz method to derive the nonlinear equations of motion. Free vibrations and limit cycle oscillations are computed and the frequencies and amplitudes are compared with accelerometer and photogrammetry data from the experiments.

Benjamin D. Goldman↗
DOE OSTI2021

Optical Properties of the Infinite-Layer La 1-x Sr x NiO 2 and Hidden Hund's Physics

We investigate the optical properties of the normal state of the infinite-layer La 1-x Sr x NiO 2 using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily d x 2 -y 2 character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model with atom centered e g states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Vibrational Entropy Contribution to Mixing Free Energy of Ni-Rich LiNi 1- y Co y O 2

First principles density-functional-theory calculations are performed of the mixing free energy of the layered oxide LiNi 1-y Co y O 2 , a model Li-ion-battery cathode material, at 1000 K. Analysis of internal energy, LN exchange, configurational entropy and vibrational entropy are combined to obtain the net mixing free energy. The vibrational entropy requires a more indirect treatment than the other terms; analysis based on heat capacity is presented here, to show that the vibrational entropy is of comparable magnitude to the configurational entropy, and it tends to promote solid-solution behavior in LiNi 1-y Co y O 2 .

25 ENERGY STORAGE↗
DOE OSTI2023

Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report)

The mission of the DOE Energy Frontier Research Centers CCDM (2014-2018) and CCM (2018-2021) was to theoretically develop, computationally apply, and experimentally validate electronic structure methods for all materials, with a focus on the complex materials, especially layered and two-dimensional materials, strongly-correlated materials, and liquid water. This was achieved by over 200 published journal articles authored by about 17 senior investigators from physics and chemistry and from theory, computation, and experiment, plus their collaborators. In particular, the Centers confirmed the predictive power of the SCAN (strongly constrained and appropriately normed) density functional, which was constructed to satisfy 17 known exact constraints and several appropriate norms. Without being fitted to real bonded systems, and at a modest computational cost, SCAN correctly predicted covalent, ionic, metallic, hydrogen, and van der Waals bonds in many challenging materials. SCAN gave an improved description of defects in semiconductors, surface properties of metals, seven phases of ice, liquid water, liquid and supercooled silicon, subtle structural distortions in ferroelectrics, formation energies and structural predictions for solids, and critical pressures for structural phase transitions. Perhaps most remarkably, SCAN correctly described some strongly-correlated materials that were previously believed to be beyond the reach of density-functional approximations. SCAN is the only density functional that correctly predicts the band gap closing under chemical doping of the cuprate high-temperature superconducting materials. SCAN also predicts a landscape of competing stripe and magnetic phases in the cuprates. For some materials with some codes, SCAN has convergence problems that are greatly reduced by the CCM-developed r 2 SCAN, without loss of accuracy or rigor. SCAN and r 2 SCAN still make some self-interaction error, which is greatly reduced by the CCDM/ CCM-developed local orbital scaling correction (LOSC). These Centers further proved that the fundamental energy gaps of a solid from an orbital energy difference and from total energy differences are the same for a large class of generalized Kohn-Sham (GKS) functionals, including SCAN and standard hybrid functionals, and that symmetry breaking arises when a dynamic density fluctuation drops to zero frequency. The Centers identified new mechanisms for catalysis in layered materials with ions intercalated between the layers, investigated charge density waves both in model systems and in real layered materials, studied changes of band gap with the number of layers, and explored topological ultrathin films, bent nanoribbons, and defects.

08 HYDROGEN↗