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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electrochemical Healing of Dendrites in Garnet-Based Solid Electrolytes

Garnet oxides are a promising material family for solid-state batteries (SSBs). Dendrite formation in solid electrolytes critically limits the applicability of SSBs because of limiting Coulombic efficiency and power capability. In this study, the authors report operando electrochemical healing of dendrites in a garnet-based solid electrolyte (SE). Dendrites were deliberately formed at high operational current density (2 mA cm –2 ) beyond the critical current density (0.55 mA cm –2 ) of the used garnet SE. Electrochemical impedance spectroscopy and scanning electron microscopy were used to confirm dendrite growth in the SE. Dendrites were subsequently healed electrochemically via plating and stripping at 20 and 1 μA cm –2 current densities. Removal of dendrites was shown by an increase in bulk and interfacial resistance and a progressive increase in polarization during galvanostatic plating and stripping. High local current density at the dendrite tips was identified as the mechanism for preferentially removing dendrites electrochemically. The dendrite detection and healing methods discussed here are crucial for extending the life of SSBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Direct quantification of ion composition and mobility in organic mixed ionic-electronic conductors

Ion transport in organic mixed ionic-electronic conductors (OMIECs) is crucial due to its direct impact on device response time and operating mechanisms but is often assessed indirectly or necessitates extra assumptions. Operando x-ray fluorescence (XRF) is a powerful, direct probe for elemental characterization of bulk OMIECs and was used to directly quantify ion composition and mobility in a model OMIEC, poly(3,4-ethylenedioxythiophene)-poly(styrene sulfonate) (PEDOT:PSS), during device operation. The first cycle revealed slow electrowetting and cation-proton exchange. Subsequent cycles showed rapid response with minor cation fluctuation (~5%). Comparison with optical-tracked electrochromic fronts revealed mesoscale structure–dependent proton transport. The calculated effective ion mobility demonstrated thickness-dependent behavior, emphasizing an interfacial ion transport pathway with a higher mobile ion density. The decoupling of interfacial effects on bulk ion mobility and the decoupling of cation and proton migration elucidate ion transport in conventional and emerging OMIEC-based devices and has broader implications for other ionic conductors writ large.

42 ENGINEERING↗
DOE OSTI2014

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

We present an integrated experimental and theoretical study of the structural behavior of U 3 Si 5 at highpressure conditions using angle-dispersive synchrotron X-ray diffraction (XRD) in a diamond anvil cell (DAC) and density functional theory (DFT) calculations. On increasing pressure, the ambient hexagonal structure of U 3 Si 5 with space group P6/mmm remains stable up to 16.7 GPa, the maximum pressure tested with DAC. The bulk modulus and the a- and c-axial moduli of U 3 Si 5 were experimentally determined to be 126 ± 4 GPa, 173 ± 8 GPa and 79.7 ± 4.3 GPa, respectively. Thus an anisotropy in the axial compressibility of U 3 Si 5 is observed with its c-axis being more compressible than the a-axis. Our DFT calculation results are in general agreement with the experimental values, including reproducing the compressibility anisotropy. A comparison of the bulk modulus of U 3 Si 5 to those of other U-Si compounds reveals a general trend that the bulk modulus of U-Si decreases with increasing U/(U+Si) ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optimization of a Non-arsenic Iron-based Superconductor for Wire Fabrication

Here we report on the optimization of synthesis of iron selenide-based superconducting powders and the fabrication of selenide-based wire. The powders were synthesized by an ammonothermal method, whereby Ba is intercalated between FeSe layers to produce Ba x (NH 3 ) y Fe 2 Se 2 , with tetragonal structure similar to AFe 2 X 2 (X: As, Se), '122', superconductors. The optimal T c (up to 38 K) and Meissner and shielding superconducting fractions are obtained from the shortest reaction time (t) of reactants in liquid ammonia (30 min). With the increase of t, a second crystalline 122 phase, with a smaller unit cell, emerges. A small amount of NH 3 is released from the structure above ~200 °C, which results in loss of superconductivity. However, in the confined space of niobium/Monel tubing, results indicate there is enough pressure for some of NH 3 to remain in the crystal lattice, and thermal annealing can be performed at temperatures of up to 780 °C, increasing wire density and yielded a reasonable T c ≈ 16 K. Here, we report of the first successful wire fabrication of non-arsenic high-T c iron-based superconductor. We find that although bulk materials are estimated to carry critical current densities >100 kA cm ₋2 (4 K, self-field), the current transport within wires need to be optimized (J c ~ 1 kA cm ₋2 ).

36 MATERIALS SCIENCE↗
NASA NTRS1991

Structure and functions of water-membrane interfaces and their role in proto-biological evolution

Among the most important developments in proto-biological evolution was the emergence of membrane-like structures. These are formed by spontaneous association of relatively simple amphiphilic molecules that would have been readily available in the primordial environment. The resulting interfacial regions between water and nonpolar interior of the membrane have several properties which made them uniquely suitable for promoting subsequent evolution. They can (1) selectively attract organic material and mediate its transport, (2) serve as simple catalysts for chemical reactions, and (3) promote the formation of trans-membrane electrical and chemical gradients which could provide energy sources for proto-cells. Understanding the structure of interfaces, their interactions with organic molecules and molecular mechanisms of their functions is an essential step to understanding proto-biological evolution. In our computer simulation studies, we showed that the structure of water at interfaces with nonpolar media is significantly different from that in the bulk. In particular, the average surface dipole density points from the vapor to the liquid. As a result, negative ions can approach the interface more easily than positive ions. Amphiphilic molecules composed of hydrocarbon conjugated rings and polar substituents (e.g., phenol) assume at the interface rigid orientations in which polar groups are buried in water while hydrocarbon parts are located in the nonpolar environment. These orientational differences are of special interest in connection with the ability of some of these molecules to efficiently absorb photons. Flexible molecules with polar substituents often adopt at interfaces conformations different from those in the bulk aquaeous solution and in the gas phase. As a result, in many instances both specificity and kinetics of chemical reactions in which these molecules can participate is modified by the presence of surfaces. Of special interest is the mechanism by which polar molecules are transferred across interface between water and a nonpolar medium. Our recent study showed that simple ionophores bind ions by the same mechanisms as ion channels and carriers from modern cells.

Pohorille, A.↗
DOE OSTI2013

Analysis of the energy distribution of interface traps related to tunnel oxide degradation using charge pumping techniques for 3D NAND flash applications

Graphical abstract: The degradation tendency extracted by CP technique was almost the same in both the bulk-type and TFT-type cells. - Highlights: • D{sub it} is directly investigated from bulk-type and TFT-type CTF memory. • Charge pumping technique was employed to analyze the D{sub it} information. • To apply the CP technique to monitor the reliability of the 3D NAND flash. - Abstract: The energy distribution and density of interface traps (D{sub it}) are directly investigated from bulk-type and thin-film transistor (TFT)-type charge trap flash memory cells with tunnel oxide degradation, under program/erase (P/E) cycling using a charge pumping (CP) technique, in view of application in a 3-demension stackable NAND flash memory cell. After P/E cycling in bulk-type devices, the interface trap density gradually increased from 1.55 × 10{sup 12} cm{sup −2} eV{sup −1} to 3.66 × 10{sup 13} cm{sup −2} eV{sup −1} due to tunnel oxide damage, which was consistent with the subthreshold swing and transconductance degradation after P/E cycling. Its distribution moved toward shallow energy levels with increasing cycling numbers, which coincided with the decay rate degradation with short-term retention time. The tendency extracted with the CP technique for D{sub it} of the TFT-type cells was similar to those of bulk-type cells.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Catalytic Chemistry on Oxide Nanostructures

Metal oxides represent one of the most important and widely employed materials in catalysis. Extreme variability of their chemistry provides a unique opportunity to tune their properties and to utilize them for the design of highly active and selective catalysts. For bulk oxides, this can be achieved by varying their stoichiometry, phase, exposed surface facets, defect, dopant densities and numerous other ways. Further, distinct properties from those of bulk oxides can be attained by restricting the oxide dimensionality and preparing them in the form of ultrathin films and nanoclusters as discussed throughout this book. In this chapter we focus on demonstrating such unique catalytic properties brought by the oxide nanoscaling. In the highlighted studies planar models are carefully designed to achieve minimal dispersion of structural motifs and to attain detailed mechanistic understanding of targeted chemical transformations. Detailed level of morphological and structural characterization necessary to achieve this goal is accomplished by employing both high-resolution imaging via scanning probe methods and ensemble-averaged surface sensitive spectroscopic methods. Three prototypical examples illustrating different properties of nanoscaled oxides in different classes of reactions are selected.

Asthagiri, Aravind↗
DOE OSTI2025

Tracking Local pH Dynamics during Water Electrolysis via In-Line Continuous Flow Raman Spectroscopy

The performance of electrochemical devices, which play a critical role in decarbonization efforts, is often governed by proton-coupled electron transfer reactions at the electrode–electrolyte interface. These reactions are highly sensitive to the complex and dynamic microenvironment present at the electrode surface. However, characterizing this environment─particularly monitoring interfacial pH and its evolution under reaction conditions─remains challenging, necessitating the development of advanced analytical tools. Here, in this study, we introduce in-line continuous flow Raman spectroscopy (CFRS) as a spectroelectrochemical platform for quantifying interfacial pH swings generated during water-splitting. By monitoring phosphate ion speciation and controlling the hydrodynamics with a flow cell, we measure pH swings as a function of current density, flow rate, and distance from the electrode. Comparison with theoretical models reveals the impact of bulk pH, boundary layer thickness, and bubble dynamics at high current densities. Collectively, these findings establish CFRS as a platform for quantitatively investigating pH dynamics, offering critical insights for advancing electrochemical energy conversion technologies.

Marquez, Raul A. [Univ. of Texas, Austin, TX (Unit↗
DOE OSTI2016

Defects, stoichiometry, and electronic transport in SrTiO{sub 3-δ} epilayers: A high pressure oxygen sputter deposition study

SrTiO{sub 3} is not only of enduring interest due to its unique dielectric, structural, and lattice dynamical properties, but is also the archetypal perovskite oxide semiconductor and a foundational material in oxide heterostructures and electronics. This has naturally focused attention on growth, stoichiometry, and defects in SrTiO{sub 3}, one exciting recent development being such precisely stoichiometric defect-managed thin films that electron mobilities have finally exceeded bulk crystals. This has been achieved only by molecular beam epitaxy, however (and to a somewhat lesser extent pulsed laser deposition (PLD)), and numerous open questions remain. Here, we present a study of the stoichiometry, defects, and structure in SrTiO{sub 3} synthesized by a different method, high pressure oxygen sputtering, relating the results to electronic transport. We find that this form of sputter deposition is also capable of homoepitaxy of precisely stoichiometric SrTiO{sub 3}, but only provided that substrate and target preparation, temperature, pressure, and deposition rate are carefully controlled. Even under these conditions, oxygen-vacancy-doped heteroepitaxial SrTiO{sub 3} films are found to have carrier density, mobility, and conductivity significantly lower than bulk. While surface depletion plays a role, it is argued from particle-induced X-ray emission (PIXE) measurements of trace impurities in commercial sputtering targets that this is also due to deep acceptors such as Fe at 100's of parts-per-million levels. Comparisons of PIXE from SrTiO{sub 3} crystals and polycrystalline targets are shown to be of general interest, with clear implications for sputter and PLD deposition of this important material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probing Electrolyte Influence on CO 2 Reduction in Aprotic Solvents

Selective CO 2 capture and electrochemical conversion are important tools in the fight against climate change. Industrially, CO 2 is captured using a variety of aprotic solvents due to their high CO 2 solubility. However, most research efforts on electrochemical CO 2 conversion use aqueous media and are plagued by competing hydrogen evolution reaction (HER) from water breakdown. Fortunately, aprotic solvents can circumvent HER, making it important to develop strategies that enable integrated CO 2 capture and conversion. However, the influence of ion solvation and solvent selection within nonaqueous electrolytes for efficient and selective CO 2 reduction is unclear. In this work, we show that the bulk solvation behavior within the nonaqueous electrolyte can control the CO2 reduction reaction and product distribution occurring at the catalyst-electrolyte interface. We study different tetrabutylammonium (TBA) salts in two electrolyte systems with glyme ethers (e.g., 1,2 dimethoxyethane or DME) and dimethyl sulfoxide (DMSO) as a low and high dielectric constant medium, respectively. Using spectroscopic tools, we quantify the fraction of ion pairs that forms within the electrolyte. Also, we show how ion pair formation is prevalent in DME and is dependent on the anion type. More importantly, we show that as ion pair formation decreases within the electrolyte, CO 2 current densities increase, and a higher CO Faradaic efficiency is observed at low overpotentials. Meanwhile, in an electrolyte medium where the ion pair fraction does not change with the anion type (such as in DMSO), a smaller influence of solvation is observed on CO 2 current densities and product distribution. By directly coupling bulk solvation to interfacial reactions and product distribution, we showcase the importance and utility of controlling the reaction microenvironment in tuning the electrocatalytic reaction pathways. Insights gained from this work will enable novel electrolyte designs for efficient and selective CO 2 conversion to desired fuels and chemicals.

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

Electric double layer for a size-asymmetric electrolyte around a spherical colloid

We have studied the structure of a size-asymmetric electrolyte on charged colloids by a density functional perturbation theory. The hard-sphere contribution has been approximated as the direct pair correlation function with the coupling parameter, whereas the electronic contribution has been approximated as the mean-spherical approximation in the bulk phase. The calculated results for the ionic density distributions and mean electrostatic potentials are in very good agreement with the computer simulations over a wide range of colloid sizes and electrolyte concentrations. The present theory provides better structural results than the hypernetted-chain equation based on the mean spherical approximation. We have confirmed that the overcharging appears when the counterions are larger than the coions. The overcharging disappears everywhere when the electrostatic repulsion becomes strong enough, while the charge reversal is observed when the coions are larger than the counterions, and the reversal effect appears for a size-asymmetric electrolyte at high surface charge densities. The charge reversal occurs even for the point of zero charge, mainly due to the depletion force between two ions. The present theory is able to provide interesting insights about the charge reversal and overcharging phenomena occurring at the interface.

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

A Bulk-Capacitance Reduction Method Using Self-Driven Thyristor for AC-DC Converters

Universal serial bus power delivery (USB-PD) fast chargers equipped with wide-bandgap devices are driven to higher power density and efficiency. Furthermore, the indispensable high-voltage bulk capacitors used to smooth the rectifier output could take 40% of the total system volume due to the large capacitance value required. This paper discussed a capacitor reduction method using a self-driven thyristor scheme comprised of only three components in total. No extra control circuit is needed. Circuit analysis and design equations are presented, and the design results are implemented in a 60-W GaN-based active-clamp flyback converter. The measurement results on the prototype show a 36.4% reduction of the bulk-capacitor size with similar efficiency compared to the conventional solution.

30 DIRECT ENERGY CONVERSION↗
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 OSTI2019

Bulk viscosity of baryonic matter with trapped neutrinos

Here, we study bulk viscosity arising from weak current Urca processes in dense baryonic matter at and beyond nuclear saturation density. We consider the temperature regime where neutrinos are trapped and therefore have nonzero chemical potential. We model the nuclear matter in a relativistic density functional approach, taking into account the trapped neutrino component. We find that the resonant maximum of the bulk viscosity would occur at or below the neutrino trapping temperature, so in the neutrino trapped regime the bulk viscosity decreases with temperature as $T^{–2}$, this decrease being interrupted by a drop to zero at a special temperature where the proton fraction becomes density-independent and the material scale-invariant. The bulk viscosity is larger for matter with lower lepton fraction, i.e., larger isospin asymmetry. We find that bulk viscosity in the neutrino-trapped regime is smaller by several orders of magnitude than in the neutrino-transparent regime, which implies that bulk viscosity in neutrino-trapped matter is probably not strong enough to affect significantly the evolution of neutron star mergers. This also implies weak damping of gravitational waves emitted by the oscillations of the post-merger remnant in the high-temperature, neutrino-trapped phase of evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

SUZAKU OBSERVATIONS OF THE X-RAY BRIGHTEST FOSSIL GROUP ESO 3060170

'Fossil' galaxy groups, each dominated by a relatively isolated giant elliptical galaxy, have many properties intermediate between groups and clusters of galaxies. We used the Suzaku X-ray observatory to observe the X-ray brightest fossil group, ESO 3060170, out to R{sub 200}, in order to better elucidate the relation between fossil groups, normal groups, and clusters. We determined the intragroup gas temperature, density, and metal abundance distributions and derived the entropy, pressure, and mass profiles for this group. The entropy and pressure profiles in the outer regions are flatter than in simulated clusters, similar to what is seen in observations of massive clusters. This may indicate that the gas is clumpy and/or the gas has been redistributed. Assuming hydrostatic equilibrium, the total mass is estimated to be ∼1.7 × 10{sup 14} M{sub ☉} within a radius R{sub 200} of ∼1.15 Mpc, with an enclosed baryon mass fraction of 0.13. The integrated iron mass-to-light ratio of this fossil group is larger than in most groups and comparable to those of clusters, indicating that this fossil group has retained the bulk of its metals. A galaxy luminosity density map on a scale of 25 Mpc shows that this fossil group resides in a relatively isolated environment, unlike the filamentary structures in which typical groups and clusters are embedded.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗
DOE OSTI2014

Effects of viscous pressure on warm inflationary generalized cosmic Chaplygin gas model

This paper is devoted to study the effects of bulk viscous pressure on an inflationary generalized cosmic Chaplygin gas model using FRW background. The matter contents of the universe are assumed to be inflaton and imperfect fluid. We evaluate inflaton fields, potentials and entropy density for variable as well as constant dissipation and bulk viscous coefficients in weak as well as high dissipative regimes during intermediate era. In order to discuss inflationary perturbations, we evaluate entropy density, scalar (tensor) power spectra, their corresponding spectral indices, tensor-scalar ratio and running of spectral index in terms of inflaton which are constrained using recent Planck, WMAP7 and Bicep2 probes.

79 ASTRONOMY AND ASTROPHYSICS↗