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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Biexciton and trion dynamics in InP/ZnSe/ZnS quantum dots

Transient absorption (TA) and time-resolved photoluminescence (PL) spectroscopies have been used to elucidate the hole tunneling and Auger dynamics in biexcitons and negative trions in high-quality InP/ZnSe/ZnS quantum dots (QDs). In a previous paper [Nguyen et al., J. Phys. Chem. C 125, 15405–15414 (2021)], we showed that under high-intensity photoexcitation, two types of biexcitons are formed: those having two conduction band electrons and two valence band holes (designated as an XX state) and those having two conduction band electrons, one valence band hole, and an additional trapped hole (designated as an XT state). In the present paper, we show that both types of biexcitons can undergo Auger processes, with those of the XT state being a factor of four to five slower than those of the XX state. In addition, the trapped holes can undergo tunneling into the valence band, converting an XT state to an XX state. The relative amplitudes of the fast (XX) and slow (XT) components are different in the TA and PL kinetics, and these differences can be quantitatively understood in terms of oscillator strengths and electron–hole overlap integrals of each state. XT to XX hole tunneling rates are obtained from the comparison of the XT state lifetimes with those of the negative trions. This comparison shows that the tunneling times decrease with decreasing core size and shell thickness. Furthermore, these times are about 2 ns for the thinnest shell red-emitting QDs and decrease to 330 ps for QDs that luminesce in the yellow.

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

Development of an ab initio learned model of electron deposition range in deuterium-tritium plasmas through time-dependent density functional theory calculations and machine learning

Accurate hydrodynamic modeling for laser-direct-drive (LDD) inertial-confinement-fusion (ICF) relies on precise calculations of the electron thermal conduction in all target materials. The nonlocal stopping range of electrons in ICF plasmas directly influences thermal conduction; yet, no first principles model exists for the electron mean free path in the conduction-zone regime. This work utilized time-dependent stochastic density-functional theory (TD-sDFT) to calculate the electron stopping power in deuterium-tritium (DT) plasmas at (ρ, T) conditions relevant to the conduction zone and the compressed shell in ICF. Using a combination of our TD-sDFT data and already established analytical models, we developed and trained an artificial neural network to create a global model for the nonlocal electron deposition range, λ E . We compared our machine-learning (ML) based model for λ E to the currently-used modified-Lee-More model in LDD radiation-hydrodynamic codes, such as lilac, and saw an overall decrease in the deposition range. To understand the effects of λ E on LDD ICF implosion dynamics, we implemented the ML-based model into lilac; specifically, we looked at designs consistent with a current experiment on the OMEGA laser and for a newly designed LDD-ICF target for the future OMEGA-Next facility. In both cases, we saw an overall drop in predicted ablation pressure, peak areal density, and neutron yield due to the reduced thermal conduction (smaller λ E ) in DT plasmas. Comparisons with the experiment on OMEGA are also made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1977

Secondary-electron-emission properties of conducting surfaces with application to multistage depressed collectors for microwave amplifiers

To improve the efficiency of high power microwave tubes, low secondary electron yield electrode surface for use in depressed collectors are needed. The secondary emission characteristics of a number of materials were investigated. The materials studied were beryllium, carbon (soot and pyrolytic graphite), copper, titanium carbide, and tantalum. Both total secondary yield delta and relative reflected primary yield were measured. These measurements were made in conjunction with Auger spectroscopy so that the secondary emission characteristics could be determined as a function of surface contamination or purity. The results show that low atomic weight elements, such as beryllium and carbon, have the lowest reflected primary yield and that roughening the surface of an electrode can markedly decrease secondary yield both for delta and reflected primaries. All factors considered, a roughened pyrolytic graphite surface showed the greatest potential for use as an electrode surface in depressed collectors.

Forman, R.↗
DOE OSTI2019

Role of poloidal E × B drift in divertor heat transport in DIII‐D

Abstract Simulations for DIII‐D high confinement mode plasmas with the multifluid code UEDGE show a strong role of poloidal E × B drifts on divertor heat transport, challenging the paradigm of conduction‐limited scrape‐off layer (SOL) transport. While simulations with reduced drift magnitude are well aligned with the assumption that electron heat conduction dominates the SOL heat transport, simulations with drifts predict that the poloidal convective E × B heat transport dominates over electron heat conduction in both attached and detached conditions. As poloidal E × B flow propagates across magnetic field lines, poloidal transport with shallow magnetic pitch angles can reach values that are of the same order as would be provided by sonic flows parallel to the field lines. These flows can lead to strong convection‐dominated divertor heat transport, increasing the poloidal volume of radiative power front, consistent with previous measurements at DIII‐D. Due to these convective flows, the Lengyel integral approach, assuming zero convective fraction, is expected to provide a pessimistic estimate for the radiative capability of impurities in the divertor. For the DIII‐D simulations shown here, the Lengyel integral approach underestimates the radiated power by a factor of 6, indicating that, for reliable DIII‐D divertor power exhaust predictions, full two‐dimensional (2D) calculations, including drifts, would be necessary.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Tunable electron–flexural phonon interaction in graphene heterostructures

Peculiar electron-phonon interaction characteristics underpin the ultrahigh mobility, electron hydrodynamics, superconductivity, and superfluidity observed in graphene heterostructures. Here, the Lorenz ratio (L) between the electronic thermal conductivity and the product of the electrical conductivity and temperature provides unique insight into electron-phonon interactions that is inaccessible to past graphene measurements. Here we show an unusual L peak in degenerate graphene near 60 Kelvin and decreased peak magnitude with increased mobility. When combined with ab initio calculations of the many-body electron-phonon self-energy and analytical models, this experimental observation reveals that broken reflection symmetry in graphene heterostructures can relax a restrictive selection rule to allow quasielastic electron coupling with an odd number of flexural phonons, contributing to the increase of L toward the Sommerfeld limit at an intermediate temperature sandwiched between the low-temperature hydrodynamic regime and the inelastic electron-phonon scattering regime above 120 Kelvin. In contrast to past practices of neglecting flexural phonon contributions to transport in two-dimensional materials, this work suggests that tunable electron-flexural phonon coupling can provide a handle to control quantum matter at the atomic scale, such as magic angle twisted bilayer graphene where low-energy excitations may mediate Cooper pairing of flat-band electrons.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Suprathermal electron energy distribution within the dayside Venus ionosphere

The suprathermal electron energy distribution for the dayside ionosphere has been derived from data returned by the Pioneer-Venus orbiter retarding potential analyzer. The shape and magnitude of the spectrum are consistent with the assumption that solar EUV radiation is the only significant source. The magnitude of the spectrum and its variation with altitude suggest that significant vertical transport occurs, with the electrons being lost through the ionopause. In turn, significant vertical transport suggests that the effective vertical electron heat conductivity may be comparable to the field-free value. The heat input to the thermal electron gas from the measured suprathermal electron flux is too small by a factor of at least five to maintain the observed electron temperature profile if the electron thermal conductivity is assumed to be close to the field-free value. It is thus inferred that most of the heat is supplied by the solar wind.

Knudsen, W. C.↗
DOE OSTI2020

The influence of boundary and edge-plasma modeling in computations of axisymmetric vertical displacement

A number of previously published studies apply extended-MHD computations to model macroscopic dynamics of tokamak vertical displacement events (VDEs). The characteristic plasma-wall contact and resistive-wall diffusion imply sensitivity to boundary conditions in a general sense, but which conditions have significant influence depends on how the plasma is modeled. This work examines these dependencies by comparing results of axisymmetric extended-MHD computations with different sets of boundary conditions, plasma thermal-conduction models, and wall resistivity values. The geometry and plasma parameters of the computations represent a modest-sized tokamak. The forced-displacement scenario and computational setup are similar to those used in previous 3D computations. The results show that for a given wall resistivity, the VDE time-scale is most sensitive to variations in the boundary and thermal-conduction parameters that affect electron thermal transport. The electrical conductivity depends on electron temperature, and the dependence on thermal transport stems from its influence on the electrical circuit that includes the open-field halo current. Lastly, conditions that lead to hotter, broader halo regions slow the evolution. Significant sensitivity to the boundary condition on plasma flow-velocity exists when electron thermal conduction is restricted and electron energy loss is convective, which is expected for conditions at the entrance of the magnetic presheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electronic thermal transport measurement in low-dimensional materials with graphene non-local noise thermometry

In low-dimensional systems, the combination of reduced dimensionality, strong interactions and topology has led to a growing number of many-body quantum phenomena. Thermal transport, which is sensitive to all energy-carrying degrees of freedom, provides a discriminating probe of emergent excitations in quantum materials and devices. However, thermal transport measurements in low dimensions are dominated by the phonon contribution of the lattice, requiring an experimental approach to isolate the electronic thermal conductance. In this work we measured non-local voltage fluctuations in a multi-terminal device to reveal the electronic heat transported across a mesoscopic bridge made of low-dimensional materials. Using two-dimensional graphene as a noise thermometer, we measured the quantitative electronic thermal conductance of graphene and carbon nanotubes up to 70 K, achieving a precision of ~1% of the thermal conductance quantum at 5 K. Employing linear and nonlinear thermal transport, we observed signatures of energy transport mediated by long-range interactions in one-dimensional electron systems, in agreement with a theoretical model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Staged cooling of a fusion-grade plasma in a tokamak thermal quench

Abstract In tokamak disruptions where the magnetic connection length becomes comparable to or even shorter than the plasma mean-free-path, parallel transport can dominate the energy loss and the thermal quench of the core plasma goes through four phases (stages) that have distinct temperature ranges and durations. The main temperature drop occurs while the core plasma remains nearly collisionless, with the parallel electron temperature T e ∥ dropping in time t as T e ∥ ∝ t − 2 and a cooling time that scales with the ion sound wave transit time over the length of the open magnetic field line. These surprising physics scalings are the result of effective suppression of parallel electron thermal conduction in an otherwise bounded, quasineutral, and collisionless plasma, which is different from what are known to date on electron thermal conduction along the magnetic field in a nearly collisionless and quasineural plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Ultrafast measurements of the interfacial spin Seebeck effect in Au and rare-earth iron-garnet bilayers

We investigate picosecond spin-currents across Au/iron-garnet interfaces in response to ultrafast laser heating of the electrons in the Au film. In the picoseconds after optical heating, interfacial spin currents occur due to an interfacial temperature difference between electrons in the metal and magnons in the insulator. We report measurements of this interfacial longitudinal spin Seebeck effect between Au and rare-earth iron-garnet insulators, i.e. RE 3 Fe 5 O 12 , where RE is Y, Eu, Tb, Tm. By systematically varying the rare-earth element, we modify the total magnetic moment of the iron-garnet. We use time domain thermoreflectance (TDTR) measurements to characterize the thermal response of the bilayer to ultrafast optical heating. We use time-resolved magneto-optic Kerr effect (TR-MOKE) measurements of the Au layer to measure the time-evolution of spin accumulation in the Au film. Replacing Y with other rare-earths enhances the electron-magnon conductance G e-m at the Au iron-garnet interface by as much as a factor of three. The electron-magnon conductance does not follow the trend of either the total magnetization of the iron garnet or the magnetic moment of the rare-earth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tuning the Spin Transition and Carrier Type in Rare-Earth Cobaltates via Compositional Complexity

There is growing interest in material candidates with properties that can be engineered beyond traditional design limits. Compositionally complex oxides (CCO), often called high entropy oxides, are excellent candidates, wherein a lattice site shares more than four cations, forming single-phase solid solutions with unique properties. However, the nature of compositional complexity in dictating properties remains unclear, with characteristics that are difficult to calculate from first principles. Here, in this study, compositional complexity is demonstrated as a tunable parameter in a spin-transition oxide semiconductor La 1- x (Nd, Sm, Gd, Y) x/4 CoO 3 , by varying the population x of rare earth cations over 0.00≤ x≤ 0.80. Across the series, increasing complexity is revealed to systematically improve crystallinity, increase the amount of electron versus hole carriers, and tune the spin transition temperature and on-off ratio. At high a population (x = 0.8), Seebeck measurements indicate a crossover from hole-majority to electron-majority conduction without the introduction of conventional electron donors, and tunable complexity is proposed as new method to dope semiconductors. First principles calculations combined with angle resolved photoemission reveal an unconventional doping mechanism of lattice distortions leading to asymmetric hole localization over electrons. Thus, tunable complexity is demonstrated as a facile knob to improve crystallinity, tune electronic transitions, and to dope semiconductors beyond traditional means.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal transport properties of IrSbSe

Here we report a thermal transport study of IrSbSe, which crystallizes in a noncentrosymmetric cubic structure with the P2 1 3 space group and shows a narrow-gap semiconducting behavior. The large discrepancy between the activation energy for conductivity [E ρ = 128(2) meV] and for thermopower [E S = 17.7 (9) meV] from 200 to 300 K indicates a polaronic transport mechanism. The electrical resistivity varies as exp (T 0 /T) 1/4 and thermopower varies as T 1/2 at low temperatures, indicating that it evolves into Mott variable-range hopping dominant conduction with decreasing temperature. IrSbSe shows a relatively low value of thermal conductivity (~1.65 W/Km) and thermopower of about 0.24 mV/K around 100 K, yet poor electrical conductivity. On the other hand, a high vacancy defect concentration on both Ir and Sb atomic sites of up to 15% suggests a high defect tolerance and points to the possibility of a future improvement of carrier density by chemical substitution or defect optimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Analytical electron microscopy of Mg-SiO smokes - A comparison with infrared and XRD studies

Analytical electron microscopy conducted for Mg-SiO smokes (experimentally obtained from samples previously characterized by IR spectroscopy) indicates that the microcrystallinity content of unannealed smokes increases with increased annealing for up to 30 hr. The growth of forsterite microcrystallites in the initially nonstoichiometric smokes may give rise to the contemporaneous growth of the SiO polymorph tridymite and MgO; after 4 hr of annealing, these react to form enstatite. It is suggested that XRD analysis and IR spectroscopy should be conducted in conjunction with detailed analytical electron microscopy for the detection of emerging crystallinity in vapor-phase condensates.

Rietmeijer, F. J. M.↗
DOE OSTI2021

Controlled n –Doping of Naphthalene Diimide–Based Two–Dimensional Polymers

Two-dimensional polymers (2DPs) are promising as structurally well-defined, permanently porous, organic semiconductors. However, 2DPs are nearly always isolated as closed shell organic species with limited charge carriers, which leads to low bulk conductivities. Here, we enhance the bulk conductivity of two naphthalene diimide (NDI)-containing 2DP semiconductors by controllably n-doping the NDI units using cobaltocene (CoCp 2 ). Optical and transient microwave spectroscopy reveals that both as-prepared NDI-containing 2DPs are semiconducting with sub-2 eV optical bandgaps and photoexcited charge-carrier lifetimes of tens of nanoseconds. Following reduction with CoCp 2 , both 2DPs largely retain their periodic structures and exhibit optical and electron-spin resonance spectroscopic features consistent with the presence of NDI-radical anions. Here, while the native NDI-based 2DPs are electronically insulating, maximum bulk conductivities of >10 –4 S cm –1 are achieved by substoichiometric levels of n-doping. Density functional theory calculations show that the strongest electronic couplings in these 2DPs exist in the out-of-plane (π-stacking) crystallographic directions, which indicates that cross-plane electronic transport through NDI stacks is primarily responsible for the observed electronic conductivity. Taken together, this study underlines that controlled molecular doping is a useful approach to access structurally well-defined, paramagnetic, 2DP n-type semiconductors with measurable bulk electronic conductivities of interest for electronic or spintronic devices.

2D polymers↗
DOE OSTI2020

Local electrical degradations of solid-state electrolyte by nm-scale operando imaging of ionic and electronic transports

We report on degradation mechanisms of solid-state electrolyte (SSE) based on insights from nm-scale ionic conduction and electronic leakage for solid-state batteries. The significantly different local degradations revealed by nm-scale ionic and electronic transport imaging demonstrate the need for this nm-scale investigation. State-of-the-art lithium-ion conductive glass ceramic (Li 2 O–Al 2 O 3 –SiO 2 –P 2 O5–TiO2-GeO2) SSE shows at least two types of degradations spatially separated within the SSE, namely: (1) ionic conduction blocking and slight electronic leaking and (2) highly electronic shunting. Degradation was significantly suppressed by application of a Li-containing polyacrylonitrile thin coating on both sides of the ceramic SSE. With this coating, the ionic conduction was not reduced by the extensive cycling; instead, it improved slightly, although accompanied by a slight increase in electronic leaking. Our nm-scale transport imaging was achieved using an atomic force microscopy (AFM)-based half-cell setup and a logarithmic-scale amplifier with current sensitivity down to the fA (10-15 A) range. This half-cell setup consisting of an AFM-probe/SSE/Li structure can distinguish the ionic from the electronic current by flipping the bias-voltage polarity. This nm-scale operando imaging opens up novel characterization of ionic and electronic transport in the field of solid-state batteries.

42 ENGINEERING↗
DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Mixed Ionic–Electronic Conductor of Perovskite Li x La y MO 3-δ toward Carbon-Free Cathode for Reversible Lithium–Air Batteries

Mixed ionic–electronic conductors (MIECs) can play a pivotal role in achieving high energies and power densities in rechargeable batteries owing to their ability to simultaneously conduct ions and electrons. In our study, a new strategy is proposed wherein late 3d transition metals (TMs) are substituted into a perovskite Li-ion conductor to transform it into a Li-containing MIEC. First-principles calculations show that perovskite Li x La y MO 3 with late 3d TMs have a low oxygen vacancy formation energy, implying high electron carrier concentrations corresponding to high electronic conductivity. The activation barriers for Li diffusion in Li x La y MO 3 (M = Ti, Cr, Mn, Fe, and Co) are below 0.411 eV, resulting in high Li-ion conductivity. The designed perovskites of Li0.34La 0.55 MnO 3-δ experimentally prove to have high electronic (2.04 × 10 -3 S cm -1 ) and Li-ion (8.53 × 10 -5 S cm -1 ) conductivities, and when applied in a carbon-free cathode of a Li–air cell, they deliver superior reversibility at 0.21 mAh cm -2 over 100 charge/discharge cycles while avoiding the degradation associated with carbonaceous materials. Finally, this strategy enables the effective design of Li-conducting MIEC and reversible Li–air batteries.

36 MATERIALS SCIENCE↗