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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Morphology controls the thermoelectric power factor of a doped semiconducting polymer

The electrical performance of doped semiconducting polymers is strongly governed by processing methods and underlying thin-film microstructure. We report on the influence of different doping methods (solution versus vapor) on the thermoelectric power factor (PF) of PBTTT molecularly p-doped with F n TCNQ (n = 2 or 4). The vapor-doped films have more than two orders of magnitude higher electronic conductivity (s) relative to solution-doped films. On the basis of resonant soft x-ray scattering, vapor-doped samples are shown to have a large orientational correlation length (OCL) (that is, length scale of aligned backbones) that correlates to a high apparent charge carrier mobility (m). The Seebeck coefficient (a) is largely independent of OCL. This reveals that, unlike s, leveraging strategies to improve m have a smaller impact on a. Our best-performing sample with the largest OCL, vapor-doped PBTTT: F 4 TCNQ thin film, has a s of 670 S/cm and an a of 42 mV/K, which translates to a large PF of 120 mW m -1 K -2 . In addition, despite the unfavorable offset for charge transfer, doping by F 2 TCNQ also leads to a large PF of 70 mW m -1 K -2 , which reveals the potential utility of weak molecular dopants. Overall, our work introduces important general processing guidelines for the continued development of doped semiconducting polymers for thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Shock compression of stishovite and melting of silica at planetary interior conditions

Deep inside planets, extreme density, pressure, and temperature strongly modify the properties of the constituent materials. In particular, how much heat solids can sustain before melting under pressure is key to determining a planet’s internal structure and evolution. Here, we report laser-driven shock experiments on fused silica, α-quartz, and stishovite yielding equation-of-state and electronic conductivity data at unprecedented conditions and showing that the melting temperature of SiO 2 rises to 8300 K at a pressure of 500 gigapascals, comparable to the core-mantle boundary conditions for a 5–Earth mass super-Earth. We show that mantle silicates and core metal have comparable melting temperatures above 500 to 700 gigapascals, which could favor long-lived magma oceans for large terrestrial planets with implications for planetary magnetic-field generation in silicate magma layers deep inside such planets.

58 GEOSCIENCES↗
DOE OSTI2018

Quantum oscillations of electrical resistivity in an insulator

In metals, orbital motions of conduction electrons on the Fermi surface are quantized in magnetic fields, which is manifested by quantum oscillations in electrical resistivity. This Landau quantization is generally absent in insulators. Here, we report a notable exception in an insulator—ytterbium dodecaboride (YbB 12 ). The resistivity of YbB 12 , which is of a much larger magnitude than the resistivity in metals, exhibits distinct quantum oscillations. These unconventional oscillations arise from the insulating bulk, even though the temperature dependence of the oscillation amplitude follows the conventional Fermi liquid theory of metals with a large effective mass. Quantum oscillations in the magnetic torque are also observed, albeit with a lighter effective mass.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Visualizing the atomic-scale origin of metallic behavior in Kondo insulators

A Kondo lattice is often electrically insulating at low temperatures. However, several recent experiments have detected signatures of bulk metallicity within this Kondo insulating phase. In this study, we visualized the real-space charge landscape within a Kondo lattice with atomic resolution using a scanning tunneling microscope. We discovered nanometer-scale puddles of metallic conduction electrons centered around uranium-site substitutions in the heavy-fermion compound uranium ruthenium silicide (URu 2 Si 2 ) and around samarium-site defects in the topological Kondo insulator samarium hexaboride (SmB 6 ). These defects disturbed the Kondo screening cloud, leaving behind a fingerprint of the metallic parent state. Our results suggest that the three-dimensional quantum oscillations measured in SmB 6 arise from Kondo-lattice defects, although we cannot exclude other explanations. Finally, our imaging technique could enable the development of atomic-scale charge sensors using heavy-fermion probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Dependence of the Two-Photon Absorption Coefficient of Steel on the Pulse Duration During Its Ablation by Femto- and Picosecond Laser Pulses

The dependences of the depth of single-pulse ablation of the steel surface on the energy density of ultrashort laser pulses (0.3–12 ps) with a wavelength of 515 nm have the form different from the usual logarithmic one for linear absorption of radiation. Since the density of states of free conduction electrons in the s band is low, and the d band of strongly bound electrons with a high density of states is located around the Fermi level, these dependences have been approximated within the two-photon absorption model. The two-photon absorption coefficient increases almost linearly with the duration of laser pulses, which indicates the saturation of absorption and allows estimating the corresponding parameters of the electronic subsystem. © 2019, Pleiades Publishing, Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Physical model of the vapor-liquid (insulator-metal) transition in an exciton gas

We propose a simple physical model describing the transition of an exciton gas to a conducting exciton liquid. The transition occurs due to cohesive coupling of excitons in the vicinity of the critical point, which is associated with transformation of the exciton ground state to the conduction band and the emergence of conduction electrons. We calculate the cohesion binding energy for the exciton gas and, using it, derive the equations of state, critical parameters, and binodal. The computational method is analogous to that used by us earlier [5] for predicting the vapor-liquid (insulator-metal) phase transition in atomic (hypothetical, free of molecules) hydrogen and alkali metal vapors. The similarity of the methods used for hydrogen and excitons makes it possible to clarify the physical nature of the transition in the exciton gas and to predict more confidently the existence of a new phase transition in atomic hydrogen.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Interlayer coupling in Fe/Cr/Gd multilayer structures

The effect of the chromium layer thickness on the magnetic state of an [Fe/Cr/Gd/Cr]{sub n} multilayer structure is studied. A series of Fe/Cr/Gd structures with Cr spacer thicknesses of 4–30 Å is studied by SQUID magnetometry and ferromagnetic resonance in the temperature range 4.2–300 K. The obtained experimental results are described in terms of an effective field model, which takes into account a biquadratic contribution to the interlayer coupling energy and a nonuniform magnetization distribution inside the gadolinium layer (which was detected earlier). Depending on the magnetic field and temperature, the following types of magnetic ordering are identified at various chromium layer thicknesses: ferromagnetic, antiferromagnetic, and canted ordering. A comparison of the experimental and calculated curves allowed us to determine the dependence of the bilinear (J{sub 1}) and biquadratic (J{sub 2}) exchange constants on chromium layer thickness t{sub Cr}. Weak oscillations at a period of about 18 Å are detected in the J{sub 1}(t{sub Cr}) dependence in the range 8–30 Å. The interlayer coupling oscillations in the system under study are assumed to be related to the RKKY exchange interaction mechanism via the conduction electrons of Cr.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Rainbow Scattering of Inert Gas Atoms on Aluminum and Silver Crystal Surfaces

Particle trajectories are calculated to study the rainbow scattering and the focusing of Ar atoms on the Al(111) and Ag(111) crystal surfaces and Ne, Ar, and Kr atoms on the Al(001) crystal surface. The rainbow-scattering-induced features in spectra are used to determine the thermal vibration amplitudes of atoms for the Al(111) and Ag(111) targets. These data agree with the data of independent measurements. The dependence of the position of a rainbow peak on the initial energy of atoms is used to find the atom–surface interaction potentials in the energy range of 0.3–70 eV for the case Ar–Ag and 3–45 eV for other cases. The values and the functional dependences of the potentials on the internuclear distance differ strongly from the well-known pair potential models. This difference is associated with the interaction of a projectile atom with the conduction electrons in a metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Study of the electronic properties of hydrogenated amorphous silicon films by femtosecond spectroscopy

Experimental results on the electron relaxation time and diffusion coefficient in hydrogenated amorphous silicon films that exhibit intrinsic and electronic conductivity at room temperature are reported. It is found that, for these two types of films, the relaxation times are 1 ns and 465 ps and the diffusion coefficients are 0.54 and 0.83 cm{sup 2} s{sup -1}. It is established that, as the pulse intensity is increased, the decay time of the induced-grating signal shortens.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrostatic Nature of Size Dependences of Adsorption Properties of Ytterbium Nanofilms Grown on the Surface of Silicon: the CO–Yb–Si(111) System

The adsorption of CO molecules onto ytterbium nanofilms with their thickness varying from 1 to 16 monolayers is studied. The dependences of the number of adsorbed CO molecules (adsorption isotherms) and the work function of ytterbium films on the dose of carbon monoxide are examined. It is demonstrated that both the number of adsorbed molecules and the work function depend (under equal conditions) on the nanofilm thickness; in other words, a size effect is revealed. It is found that this size effect is induced by the electrostatic interaction between the conduction electrons of ytterbium and the electrons localized on the nanofilm surface, which establish bonding between the surface and CO molecules. This interaction depends on the film thickness and limits the number of CO molecules that may be adsorbed onto the surface of a film with a given thickness.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

The Spin Pumping Effect in a Ferromagnetic Insulator/Normal Metal System: A Simple Quantum Mechanical Model

A simple quantum mechanical model of the spin pumping effect upon the excitation of a ferromagnetic resonance in a magnetic dielectric having a flat interface with a nonmagnetic metal is constructed. The model is based on the solution of the Schrödinger equation for conduction electrons in metal. It is shown that the reflection of electrons from the insulator with an oscillating magnetization with a spin flip gives rise to both a direct and alternating (oscillating with the frequency of the resonance-exciting microwave field) spin fluxes from the ferromagnet to the insulator. In this case, the effect of direct current is small compared to the effect of the alternating current; the role of a small parameter is played by the ratio of the exchange constant of a ferromagnet to the potential barrier between the metal and the dielectric (which is higher than the Fermi energy). The result obtained is consistent with known experimental data. The model constructed provides a simple and clear picture of the origination of the phenomenon and enable one to analyze the dependence of the effect on the system parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Determination of Plasma Oscillations in Metals Using Total External Reflection of X-Rays

A method to determine plasma oscillations in metals with the aid of total external reflection (TER) of X-rays is proposed. It is shown that the plasmon energy, concentration of conduction electrons, and Fermi energies can be calculated using experimentally measured grazing angles of X-rays after TER. Such characteristics depend on crystallographic directions and may depend on the TER depth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Characterizing Performance of Electrocatalyst Nanoparticles Infiltrated into Ni-YSZ Cermet Anodes for Solid Oxide Fuel Cells

The infiltration of nanoparticle electrocatalysts into solid oxide fuel cell (SOFC) electrodes has been proven to produce a high density of electrochemically active sites, and reduce charge transfer polarization losses for SOFC electrodes. This is crucial for intermediate temperature operation, as these losses increase greatly at lower temperatures. Nickel-yttria stabilized zirconia (NiYSZ) cermets are low-cost, and exhibit excellent stability, but their main disadvantage stems from nickel coarsening and performance loss over their operational lifetimes. Infiltration of electrocatalyst nanoparticles has been shown to mitigate nickel coarsening and the consequent anode degradation. In this study, the effects of these infiltrants are observed in a standard Ni-YSZ electrode. In addition to nickel, mixed ionic and electronic conducting (MIEC) phases were infiltrated into Ni-YSZ scaffolds and their performances were characterized using electrochemical impedance spectroscopy (EIS). Cross-sectional microscopy of fractured cells was used to compare electrode microstructure and particle statistics. A model is proposed for how the nanoparticle electrocatalysts improve the anode performance.

25 ENERGY STORAGE↗
DOE OSTI2020

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li 2 S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of Li and S, with S–Li–S angles of ~111° and smaller ones due to the interaction between polysulfides that did not reacted totally. In addition, graphene keeps its planar shape; however, S8 changes its shape from rings to chains. Lithiated structures are more stable with lower energies, and more close-packed structures than structures with Li already inserted.

25 ENERGY STORAGE↗
DOE OSTI2020

Thermodynamic Origin of Reaction Non-Uniformity in Battery Porous Electrodes and Its Mitigation

The development of non-uniform reaction current distribution within porous electrodes is a ubiquitous phenomenon during battery charging/discharging and frequently controls the rate performance of battery cells. Reaction inhomogeneity in porous electrodes is usually attributed to the kinetic limitation of mass transport within the electrolyte and/or solid electrode phase. In this work, however, we reveal that it is also strongly influenced by the intrinsic thermodynamic behavior of electrode materials, specifically the dependence of the equilibrium potential on the state of charge: the electrode reaction becomes increasingly non-uniform when the slope of the equilibrium potential curve is reduced. We employ numerical simulations and equivalent circuit model to elucidate such a correlation and show that the degree of reaction inhomogeneity and the resultant discharge capacity can be predicted by a dimensionless reaction uniformity number. For electrode materials that have equilibrium potentials insensitive to the state of charge and exhibit significant reaction non-uniformity, we demonstrate several approaches to spatially homogenizing the reaction current inside porous electrodes, including matching the electronic and ionic resistances, introducing graded electronic conductivity and reducing the surface reaction kinetics.

25 ENERGY STORAGE↗
DOE OSTI2022

An Investigation of the Electrochemical Activity of (Ba/Sr)FeO 3-y Anodes

FeO x , SrFeO 3-y (SF), and Ba 0.5 Sr 0.5 FeO 3–y (BSF) were studied for application as fuel oxidation catalysts in solid oxide fuel cells (SOFC) anodes. Electrodes were prepared by impregnation into porous yttria-stabilized zirconia (YSZ), with La 0.3 Sr 0.7 TiO 3–y (LST) added for electronic conductivity. The electrode impedances decreased dramatically upon addition of SF and BSF and much less when only SrO or FeO x were added. Temperature Programmed Desorption (TPD) of O 2 from oxidized BSF showed O 2 desorbing between 200 °C and 700 °C, while no O 2 desorbed from Fe 2 O 3 below 900 °C. The results, together with thermodynamic analysis, suggest that stabilization of Fe +4 in the perovskite lattice plays an important role in enhancing the catalytic activity of SF and BSF by providing access to a Fe 3+ /Fe 4+ redox couple that can accept oxygen anions from the yttria-stabilized zirconia (YSZ) electrolyte. Oxygen is weakly bound to these sites facilitating its reaction with adsorbed H 2 .

Electrochemistry↗
DOE OSTI2015

Electrochemical Charge Transfer Reaction Kinetics at the Silicon-Liquid Electrolyte Interface

Since the gravimetric lithiation capacity of silicon is roughly ten times that of graphite, while their mass densities are comparable, for the same particle size the current density required to cycle a silicon electrode at a given C-rate is about ten times greater than that of graphite. Depending on the magnitude of the corresponding Butler-Volmer exchange current density, j o , such high current densities may cause the charge transfer kinetics at the silicon-electrolyte interface to become rate limiting. Previously reported values of j o for Si differ by about 10 orders of magnitude. Here we report j o measurements using electrochemical impedance spectroscopy (EIS) for single crystal electronically conductive silicon wafers with well-defined (100) and (111) orientations and active surface areas. The electrochemical cycling regime was designed to avoid artifacts due to stress-induced surface cracking of Si upon lithiation. The exchange current density of the silicon-electrolyte interface is found to be 0.1 ± 0.01 mA/cm 2 when using electrolyte consisting of 1 M LiPF 6 in EC/DMC (1/1 by wt) + FEC (10 wt%) + VC (2 wt%). Furthermore, these results are then used to illustrate the dependence of kinetic overpotential on particle size and C-rate for silicon compared to lower volumetric capacity compounds such as graphite.

25 ENERGY STORAGE↗
DOE OSTI2016

Surface Modified Pinecone Shaped Hierarchical Structure Fluorinated Mesocarbon Microbeads for Ultrafast Discharge and Improved Electrochemical Performances

Among all primary lithium batteries, Li/CF x primary battery possesses the highest energy density of 2180 Wh kg -1 . However, a key limitation is its poor rate capability because the cathode material CF x is intrinsically a poor electronic conductor. Here, we developed a so-called “doing subtraction” method to modify the pinecone shaped fluorinated mesocarbon microbead (F-MCMB). The modified fluorinated mesocarbon microbead (MF-MCMB), manifests the advantage of open-framed structure, possesses good electronic conductivity and removes transport barrier for lithium ions. Thus, high capacity performance and excellent rate capability without compromising capacity can be obtained. A capacity of 343 mAhg -1 and a maximum power density of 54600 W kg -1 are realized at an ultrafast rate of 40 C (28A g -1 ). Additionally, the MF-MCMB cathode does not show any voltage delay even at 5C during the discharge, which is a remarkable improvement over the state-of-the-art CF x materials.

25 ENERGY STORAGE↗