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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quasi-Two-Dimensional Heterostructures (K M 1 – x Te)(LaTe 3 ) ( M = Mn and Zn) with Charge Density Waves

Layered heterostructure materials with two different functional building blocks can teach us about emergent physical properties and phenomena arising from interactions between the layers. Here, we report intergrowth compounds KLaM 1 - x Te 4 (M = Mn and Zn; $x \approx$ 0.35) featuring two chemically distinct alternating layers [LaTe 3 ] and [KM 1 - x Te]. Their crystal structures are incommensurate, determined by single X-ray diffraction for the Mn compound and a transmission electron microscope study for the Zn compound. KLaMn 1 – x Te 4 crystallizes in the orthorhombic superspace group Pmnm(01/2 gamma)s00 with lattice parameters a = 4.4815(3) Å, b = 21.6649(16) Å, and c = 4.5220(3) Å. It exhibits charge density wave order at room temperature with a modulation wave vector q = 1/2b* + 0.3478c* originating from electronic instability of Te-square nets in [LaTe 3 ] layers. The Mn analog exhibits a cluster spin glass behavior with spin freezing temperature $T_f \approx$ 5 K attributed to disordered Mn vacancies and competing magnetic interactions in the [Mn 1 - x Te] layers. The Zn analog also has charge density wave order at room temperature with a similar q-vector having the c* component similar to 0.346 confirmed by selected-area electron diffraction. Electron transfer from [KM 1 - x Te] to [LaTe 3 ] layers exists in KLaM 1 – x Te 4 , leading to an enhanced electronic specific heat coefficient. The resistivities of KLaM 1 - x Te 4 (M = Mn and Zn) exhibit metallic behavior at high temperatures and an upturn at low temperatures, suggesting partial localization of carriers in the [LaTe 3 ] layers with some degree of disorder associated with the M atom vacancies in the [M 1 - x Te] layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An on-chip phased array for non-classical light

Abstract Quantum science and technology can offer fundamental enhancements in sensing, communications and computing. The expansion from wired to wireless links is an exciting prospect for quantum technologies. For classical technologies, the advent of phased arrays enabled directional and adaptive wireless links by manipulating electromagnetic waves over free space. Here we demonstrate a phased array system on a chip that can receive, image and manipulate non-classical light over free space. We use an integrated photonic-electronic system with more than 1000 functional components on-chip to detect squeezed light. By integrating an array of 32 sub-wavelength engineered metamaterial antennas, we demonstrate a direct free-space-to-chip interface for reconfigurable quantum links. On the same chip, we implement a large-scale array of quantum-limited coherent receivers that can resolve non-classical signals simultaneously across 32 channels. With coherent readout and manipulation of these signals, we demonstrate 32-pixel imaging and spatially configurable reception of squeezed light over free space. Our work advances wireless quantum technologies that could enable practical applications in quantum communications and sensing.

Science & Technology - Other Topics↗
DOE OSTI2022

Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films

In nonlinear optics, significant effort is concentrated on improving the strength and efficiency of interactions; however, experimentally investigating nonlinear materials is a complex, time-consuming, and costly investment. Moreover, it is often challenging to isolate, study, and optimize material parameters in an experiment due to complexities in the growth process. Recently, epsilon-near-zero materials have received a great deal of attention as promising nonlinear optical materials, but like many up-and-coming materials, the ability to explore and optimize their properties has been challenging. Here, we establish a framework to rapidly evaluate the performance of nonlinear epsilon-near-zero materials for both inter- and intraband effects in silico, requiring only an energy-momentum (E-k) diagram, linear optical properties, and experimental conditions. Measured nonlinear reflection and transmission in gallium-doped zinc oxide films are compared to the numerical framework for both intra- and interband excitation to verify accuracy across wavelength and irradiance while two figures of merit (FoMs) are introduced to quickly evaluate the performance of films without a full numerical framework. This capability is used to predict the performance of highly doped gallium nitride, cadmium oxide, zinc oxide, and indium tin oxide films, and efficient intra- and interband operation conditions are identified. Through this numerical framework and the FoMs, the exploration of unstudied epsilon-near-zero materials is enabled without the need for a nonlinear experiment, thereby accelerating the search for more efficient nonlinear materials and excitation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Orbital selective spin waves in detwinned NaFeAs

The existence of orbital-dependent electronic correlations has been recognized as an essential ingredient to describe the physics of iron-based superconductors. NaFeAs, a parent compound of iron-based superconductors, exhibits a tetragonal-to-orthorhombic lattice distortion below T s ≈ 60 K, forming an electronic nematic phase with two 90° rotated (twinned) domains, and orders antiferromagnetically below T N ≈ 42 K. We use inelastic neutron scattering to study spin waves in uniaxial pressure-detwinned NaFeAs. By comparing the data with combined density functional theory and dynamical mean-field theory calculations, we conclude that spin waves up to an energy scale of E crossover ≈ 100 meV are dominated by d yz -d yz intraorbital scattering processes, which have the twofold (C 2 ) rotational symmetry of the underlying lattice. On the other hand, the spin wave excitations above E crossover , which have approximately fourfold (C 4 ) rotational symmetry, arise from the d xy -d xy intraorbital scattering that controls the overall magnetic bandwidth in this material. In addition, we find that the low-energy (E ≈ 6 meV) spin excitations change from approximate C 4 to C 2 rotational symmetry below a temperature T* (>T s ), while spin excitations at energies above E crossover have approximate C 4 rotational symmetry and are weakly temperature dependent. Here, these results are consistent with angle-resolved photoemission spectroscopy measurements, where the presence of a uniaxial strain necessary to detwin NaFeAs also raises the onset temperature T* of observable orbital-dependent band splitting to above T s , thus supporting the notion of orbital selective spin waves in the nematic phase of iron-based superconductors.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Conversion of electrostatic plasma waves into electromagnetic waves - Numerical calculation of the dispersion relation for all wavelengths.

The dispersion curves have been computed for a wide range of wavelengths from electromagnetic waves to electrostatic waves in a magnetoactive warm plasma with a Maxwellian velocity distribution function. The computation was carried out mainly for the perpendicular propagation mode. The upper hybrid resonance is the connection point of the electrostatic waves and the electromagnetic waves. The electrostatic waves not associated with the upper hybrid resonance are subjected to electron cyclotron damping when the wavelength becomes long. Oblique propagation is allowed for the electrostatic waves in a frequency range from the plasma frequency to the upper hybrid resonance frequency in the long-wavelength region where Landau damping can be neglected and where the electrostatic mode smoothly connects to the electromagnetic X-mode. In a slightly inhomogeneous plasma, the Bernstein-mode electrostatic wave can escape by being converted into the O-mode electromagnetic wave; two reflections take place during this escape process.

Oya, H.↗
NASA NTRS1981

Magnetic pumping of particles in the outer Jovian magnetosphere

The mechanism of magnetic pumping consists of two processes, the adiabatic motion of charged particles in a time-varying magnetic field and their pitch angle diffusion. The result is a systematic increase in the energy of charged particles trapped in mirror (and particularly, magnetospheric) magnetic fields. A numerical model of the mechanism is constructed, compared with analytic theory where possible, and, is used to predict the consequences of the process for cases that are not tractable by analytical means. The model is applied to the outer Jovian magnetosphere for two purposes; to find magnetospheric regions in which the mechanism may energize trapped particles, and to generate distribution functions involving pitch angle diffusion caused by wave-particle interactions. Beyond 20 Jupiter radii in the outer magnetosphere particles may be magnetically pumped to energies of the order of 1-2 MeV and two-temperature distribution functions with 'break points' at 1-4 keV for electrons and 8-35 keV for ions are predicted.

Borovsky, J. E.↗
NASA NTRS2018

Assessment of Terra MODIS Thermal Emissive Band Calibration Using Cold Targets and Measurements in Lunar Roll Events

Terra MODIS has provided continuous global observations for science research and applications for more than 18 years. The MODIS Thermal emissive bands (TEB) radiometric calibration uses a quadratic function for instrument response. The calibration coefficients are updated using the response of an on-board blackbody (BB) in quarterly warm-up and cool-down (WUCD) events. As instrument degradation and electronic crosstalk of long-wave infrared (LWIR) bands 27 to 30 developed substantial issues, accurate calibration is crucial for a high-quality L1B product. The on-board BB WUCD temperature ranges from 270 K to 315 K and the derived nonlinear response has a relatively large uncertainty for the offset, especially for these LWIR bands, which affects the measurements of low brightness temperature (BT) scenes. In this study, the TEB radiometric calibration impact on the L1B product is assessed using selected cold targets and the measurements during regular lunar rolls. The cold targets include Antarctic Dome Concordia (Dome-C) and deep convective clouds (DCC) for the calibration assessment, focusing on bands 27 to 30. Dome-C area is covered with uniformly-distributed permanent snow, and the atmospheric effect is small and relatively constant. Usually the DCC is treated as an invariant earth target to evaluate the reflective solar band calibration. The DCC can also be treated as a stable target to assess the performance of TEB calibration. During a scheduled lunar observation event with a spacecraft roll maneuver to view the moon through the space view port, the instrument cavity provides a stable reference for calibration assessment. The long-term trending of BT measurements and the relative difference between scan mirror sides and detectors are used for the assessment of the calibration consistency and stability. The comparison of L1B products over the selected targets before and after the calibration coefficients update can be used to assess the impact of a calibration look-up table (LUT) update. This assessment is beneficial for future calibration algorithm and LUT update procedure improvements for enhancing the L1B product quality.

Chang, Tiejun↗
DOE OSTI2021

Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements

Here, we present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham density functional theory calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by augmenting the classical FE basis with atom-centered numerical basis functions, comprising of atomic solutions to the Kohn-Sham problem. Notably, to improve the conditioning, we orthogonalize the enrichment functions with respect to the classical FE basis, without sacrificing the locality of the resultant basis. In addition to improved conditioning, this orthogonalization procedure also renders the overlap matrix block diagonal, greatly simplifying its inversion. Subsequently, we use a Chebyshev polynomial based filtering technique to efficiently compute the occupied eigenspace in each self-consistent field iteration. We demonstrate the accuracy and efficiency of the proposed approach on periodic unit cells and supercells. The benchmark studies show a staggering 130× speedup of the orthogonalized enriched FE basis over the classical FE basis. We also present a comparison of the orthogonalized enriched FE basis with the linearized augmented plane-wave + local orbitals basis, both in terms of accuracy and efficiency. Notably, we demonstrate that the orthogonalized enriched FE basis can handle large system sizes of ~10 000 electrons. Finally, we observe good parallel scalability of our implementation with 92% efficiency at 22× speedup for a system with 620 electrons

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A Gapped Phase in Semimetallic T d -WTe 2 Induced by Lithium Intercalation

The Weyl semimetal WTe 2 has shown several correlated electronic behaviors, such as the quantum spin Hall effect, superconductivity, ferroelectricity, and a possible exciton insulator state, all of which can be tuned by various physical and chemical approaches. A new electronic phase in WTe 2 induced by lithium intercalation is discovered. The new phase exhibits an increasing resistivity with decreasing temperature and its carrier density is almost two orders of magnitude lower than the carrier density of the semimetallic T d phase, probed by in situ Hall measurements as a function of lithium intercalation. The theoretical calculations predict the new lithiated phase to be a potential charge density wave (CDW) phase with a bandgap of ≈0.14 eV, in good agreement with the in situ transport data. The new phase is structurally distinct from the initial T d phase, characterized by polarization-angle-dependent Raman spectroscopy, and large lattice distortions close to 6% are predicted in the new phase. This finding of a new gapped phase in a 2D semimetal demonstrates electrochemical intercalation as a powerful tuning knob for modulating electron density and phase stability in 2D materials.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Interaction with the lower ionosphere of electromagnetic pulses from lightning - Heating, attachment, and ionization

A Boltzmann formulation of the electron distribution function and Maxwell's equations for the EM fields are used to simulate the interaction of lightning radiated EM pulses with the lower ionosphere. Ionization and dissociative attachment induced by the heated electrons cause significant changes in the local electron density, N(e). Due to 'slow' field changes of typical lightning EM pulses over time scales of tens of microsec, the distribution function follows the quasi-equilibrium solution of the Boltzmann equation in the altitude range of interest (70 to 100 km). The EM pulse is simulated as a planar 100 microsec long single period oscillation of a 10 kHz wave injected at 70 km. Under nighttime conditions, individual pulses of intensity 10-20 V/m (normalized to 100 km horizontal distance) produce changes in N(e) of 1-30 percent while a sequence of pulses leads to strong modification of N(e) at altitudes less than 95 km. The N(e) changes produce a 'sharpening' of the lower ionospheric boundary by causing a reduction in electron density at 75-85 km (due to attachment) and a substantial increase at 85-95 km (due to ionization) (e.g., the scale height decreases by a factor of about 2 at about 85 km for a single 20 V/m EM pulse). No substantial N(e) changes occur during daytime.

Taranenko, Y. N.↗
NASA NTRS1980

Generation and propagation of an electromagnetic pulse in the Trigger experiment and its possible role in electron acceleration

Instruments onboard the Trigger payload detected a large-amplitude, low-frequency, electric field pulse which was observed with a time delay consistent only with an electromagnetic wave. A model for this perturbation is constructed, and the associated field-aligned current is calculated as a function of altitude. This experiment may simulate the acceleration mechanism which results in the formation of auroral arcs, and possibly even other events in cosmic plasmas.

Kelley, M. C.↗
DOE OSTI2023

Growth and Saturation of the Electron Drift Instability in a Crossed Field Plasma

The linear growth and nonlinear energy transfer of the electron drift instability (EDI) are experimentally measured in the plume of a low-temperature, Hall effect discharge. A frequency-based bispectral analysis technique applied to fast ion density fluctuation measurements shows a growth rate function that is qualitatively similar to predictions from the linear instability dispersion relation, but an order of magnitude smaller. Calculation of the nonlinear transfer function indicates multiple three-wave interactions between high-frequency resonances of the instability in addition to an inverse energy cascade toward lower-frequency modes. Furthermore, these results are discussed in the context of recent theoretical, numerical, and experimental efforts on the EDI in Hall effect discharges and how the EDI may impact anomalous cross field transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Entangled phase of simultaneous fermion and exciton condensations realized

Fermion-exciton condensates (FECs)—computationally and theoretically predicted states that simultaneously exhibit the character of superconducting states and exciton condensates—are novel quantum states whose properties may involve a hybridization of superconductivity and the dissipationless flow of energy. Here, we exploit prior investigations of superconducting states and exciton condensates on quantum devices to identify a tuneable quantum state preparation entangling the wave functions of the individual condensate states. Utilizing this state preparation, we prepare a variety of FEC states on quantum computers—realizing strongly correlated FEC states on current, noisy intermediate-scale quantum devices—and verify the presence of the dual condensate via postmeasurement analysis. This confirmation of the previously predicted condensate state on quantum devices as well as the form of its wave function motivates further theoretical and experimental exploration of the properties, applications, and stability of FECs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electron heating in kinetic-Alfvén-wave turbulence

We report analytical and numerical investigations of subion-scale turbulence in low-beta plasmas using a rigorous reduced kinetic model. We show that efficient electron heating occurs and is primarily due to Landau damping of kinetic Alfvén waves, as opposed to Ohmic dissipation. This collisionless damping is facilitated by the local weakening of advective nonlinearities and the ensuing unimpeded phase mixing near intermittent current sheets, where free energy concentrates. The linearly damped energy of electromagnetic fluctuations at each scale explains the steepening of their energy spectrum with respect to a fluid model where such damping is excluded (i.e., a model that imposes an isothermal electron closure). In conclusion, the use of a Hermite polynomial representation to express the velocity-space dependence of the electron distribution function enables us to obtain an analytical, lowest-order solution for the Hermite moments of the distribution, which is borne out by numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A Generalized Variational Principle with Applications to Excited State Mean Field Theory

We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean field theory, density functional theory, multireference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear function that, in the limit of an arbitrarily flexible wave function, has the desired Hamiltonian eigenstate as its global minimum. Unlike the standard variational principle, it can target excited states and select individual states in cases of degeneracy or near-degeneracy. As an initial demonstration of how this approach can be useful in practice, we employ it to improve the optimization efficiency of excited state mean field theory by an order of magnitude. With this improved optimization, we are able to demonstrate that the accuracy of the corresponding second-order perturbation theory rivals that of singles-and-doubles equation-of-motion coupled cluster in a substantially broader set of molecules than could be explored by our previous optimization methodology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamically tunable moiré exciton Rydberg states in a monolayer semiconductor on twisted bilayer graphene

Moiré excitons are emergent optical excitations in two-dimensional semiconductors with moiré superlattice potentials. Although these excitations have been observed on several platforms, a system with dynamically tunable moiré potential to tailor their properties is yet to be realized. Here we present a continuously tunable moiré potential in monolayer WSe 2 , enabled by its proximity to twisted bilayer graphene (TBG) near the magic angle. By tuning local charge density via gating, TBG provides a spatially varying and dynamically tunable dielectric superlattice for modulation of monolayer WSe 2 exciton wave functions. We observed emergent moiré exciton Rydberg branches with increased energy splitting following doping of TBG due to exciton wave function hybridization between bright and dark Rydberg states. In addition, emergent Rydberg states can probe strongly correlated states in TBG at the magic angle. Finally, our study provides a new platform for engineering moiré excitons and optical accessibility to electronic states with small correlation gaps in TBG.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-resolution infrared spectroscopy of jet cooled cyclobutyl in the α-CH stretch region: large-amplitude puckering dynamics in a 4-membered ring radical

We report gas-phase cyclobutyl radical (c-C 4 H 7 ) is generated at a rotational temperature of T rot = 26(1) K in a slit-jet discharge mixture of 70% Ne/30% He and 0.5–0.6% cyclobromobutane (c-C 4 H 7 Br). A fully rovibrationally resolved absorption spectrum of the α-CH stretch fundamental band between 3062.9 cm −1 to 3075.7 cm −1 is obtained and analyzed, yielding first precision structural and dynamical information for this novel radical species. The α-CH stretch band origin is determined to be 3068.7887(4) cm −1 , which implies only a modest (≈0.8 cm −1 ) blue shift from rotationally unresolved infrared spectroscopic studies of cyclobutyl radicals in liquid He droplets [ A. R. Brown, P. R. Franke and G. E. Douberly, J. Phys. Chem. A , 2017, 121 , 7576–7587]. Of particular dynamical interest, a one-dimensional potential energy surface with respect to the ring puckering coordinate is computed at CCSD(T)/ANO2 level of theory and reveals a double minimum C s puckered geometry, separated by an exceedingly shallow planar C 2v transition state barrier (E barr ≈ 1 cm −1 ). Numerical solutions on this double minimum potential yield a zero-point energy for the ground state (E zero-point ≈ 27 cm −1 ) greatly in excess of the interconversion barrier. This is indicative of highly delocalized, large amplitude motion of the four-membered ring structure, for which proper vibrationally averaging of the moment of inertia tensor reproduces the experimentally determined inertial defect remarkably well. Finally, intensity alternation in the experimental spectrum due to nuclear spin statistics upon exchange of three indistinguishable H atom pairs (IH = ½) matches K a + K c = even : odd = 36 : 28 predictions, implying that the unpaired electron in the radical center lies in an out-of-plane p π orbital. Thus, high-resolution infrared spectroscopy provides first experimental confirmation of a shallow double minimum ring puckering potential with a highly delocalized ground state wave function peaked at a planar C 2v transition state geometry consistent with a cyclobutyl π radical.

Chemistry↗