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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Stability of the polar wind

The classical polar wind is an ambipolar outflow of thermal plasma from the terrestrial ionosphere at high latitudes. At altitudes above about 3000 km, the H(+) flow becomes supersonic and collisionless, and the H(+) velocity distribution becomes non-Maxwellian. The non-Maxwellian features include a temperature anisotropy, with the parallel H(+) temperature greater than the perpendicular temperature, and an asymmetry, with an elongated tail in the upward direction. These distortions from a Maxwellian increase as the H(+) gas escapes in the diverging geomagnetic field, and at 10 earth radii, the parallel-to-perpendicular temperature ratio is about 50 and the elongated tail is sufficiently long to move the drift velocity point off the peak of the distribution function. The stability of these highly non-Maxwellian H(+) velocity distributions was studied with regard to the excitation of electrostatic waves, and the plasma was found to be remarkably stable for a wide range of electron temperatures. This indicates that the various macroscopic formulations of the classical polar wind are valid. The stability of a perpendicularly heated polar wind was also studied, assuming bulk perpendicular heating of H(+) in the cusp, followed by the subsequent convection of the heated plasma into the polar cap. Two regions of instability were found.

Barakat, A. R.↗
DOE OSTI2019

Epitaxial Carbyne: Analytical Results

The Green’s function method in the tight-binding approximation is used to obtain analytical expressions for the electronic spectra and densities of states for two carbyne structural modifications (cumulene and polyyne). Metal and semiconductor substrates are considered and charge-transfer estimates are deduced. Criteria for the occurrence of a charge-density wave in free-standing and epitaxial carbynes are proposed taking into account the intra- and interatomic Coulomb repulsion. Analytical expressions for the phonon spectrum of free-standing carbyne are presented. The data obtained are compared with the results of numerical calculations performed by other researchers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Transport of 12 GeV positron beams at Ce+BAF

Jefferson Lab (JLab) is developing a concept to upgrade the Continuous Electron Beam Accelerator Facility (CEBAF) to additionally deliver spin-polarized continuous-wave positron beams for its nuclear physics program users (Ce+BAF 12 GeV). The concept involves repurposing the Low Energy Recirculator Facility (LERF) at JLab as a dual injector, first producing 100-300 MeV spin-polarized electron beams which are subsequently used for the generation and formation of 123 MeV continuous-wave positron beams. The positron beams are transported to CEBAF and injected for acceleration up to 12 GeV, tailored to the requirements of its four experimental halls. Given the higher emittance of the secondary positron beams, the CEBAF optics are optimized for low dispersion and low beta functions to enhance transmission within the Ce+BAF acceptance limits and with an R56 to manage the positron beams bunch length and energy spread. Potential bottlenecks are being investigated through both optical modeling and measurements using an electron beam, as well as degraded electron beams, to map the 6d acceptance of CEBAF as it is today. This presentation shares preliminary results from multi-particle tracking simulations of the positron beam up to 12 GeV, including spatial, momentum, and spin characteristics, and explores the feasibility of delivering beams simultaneously to multiple experimental halls via extraction optics.

Accelerator Physics↗
DOE OSTI2019

Robust Half-Metallicity in Quaternary Heusler Compounds KSrNZ (Z = O, S, and Se)

The first principle calculations based on density functional theory using full potential linearized augmented plane wave method was performed on the quaternary Heusler alloys KSrNZ (Z = O, S, and Se). Studies on structural properties showed that quaternary Heusler alloys KSrNZ (Z = O, S, and Se) were stable in Y{sub I}-type structure. Furthermore, values of formation energies confirmed that these alloys may be synthesized experimentally. Verification of electronic properties resulted that KSrNO, KSrNS, and KSrNSe compounds were half-metals at equilibrium lattice constants with majority band gaps of 4.61, 3.82, and 3.51 eV, respectively. KSrNZ (Z = O, S, and Se) compounds maintained half-metallic behavior in relatively wide ranges of lattice constant under uniform strain distortion. This indicates that these compounds are promising materials for future spintronic applications. Furthermore, the origin of half-metallic characteristic was verified using electronic density of states. Calculations of magnetic properties showed that the total magnetic moments of KSrNZ (Z = O, S, and Se) were obtained equal to 2 μ{sub B} satisfying the famous Slater-Pauling rule (M{sub tot}= 12-Z{sub tot}).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Imaging how thermal capillary waves and anisotropic interfacial stiffness shape nanoparticle supracrystals

Abstract Development of the surface morphology and shape of crystalline nanostructures governs the functionality of various materials, ranging from phonon transport to biocompatibility. However, the kinetic pathways, following which such development occurs, have been largely unexplored due to the lack of real-space imaging at single particle resolution. Here, we use colloidal nanoparticles assembling into supracrystals as a model system, and pinpoint the key role of surface fluctuation in shaping supracrystals. Utilizing liquid-phase transmission electron microscopy, we map the spatiotemporal surface profiles of supracrystals, which follow a capillary wave theory. Based on this theory, we measure otherwise elusive interfacial properties such as interfacial stiffness and mobility, the former of which demonstrates a remarkable dependence on the exposed facet of the supracrystal. The facet of lower surface energy is favored, consistent with the Wulff construction rule. Our imaging–analysis framework can be applicable to other phenomena, such as electrodeposition, nucleation, and membrane deformation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Evolution of charge order topology across a magnetic phase transition in cuprate superconductors

Charge order is now accepted as an integral constituent of cuprate high-temperature superconductors, one that is intimately related to other electronic instabilities including antiferromagnetism and superconductivity. Unlike conventional Peierls density waves, the charge correlations in cuprates have been predicted to display a rich momentum space topology depending on the underlying fermiology. However, charge order has only been observed along the high-symmetry Cu–O bond directions. Here, using resonant soft X-ray scattering, we investigate the evolution of the full momentum space topology of charge correlations in T'-(Nd,Pr) 2 CuO 4 as a function of electron doping. We report that, when the parent Mott insulator is doped, charge correlations first emerge with full rotational symmetry in momentum space, indicating glassy charge density modulation in real space possibly seeded by local defects. At higher doping levels, the orientation of charge correlations is locked to the Cu–O bond directions, restoring a more conventional long-ranged bidirectional charge order. Through charge susceptibility calculations, we reproduce the evolution in topology of charge correlations across the antiferromagnetic phase boundary and propose a revised phase diagram of T -Ln 2 CuO 4 with a superconducting region extending toward the Mott limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H 2 O) 2 + in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru 2+ -Ru 3+ . We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Targeting One- and Two-Dimensional Ta–Te Structures via Nanotube Encapsulation

Fine control over material synthesis on the nanoscale can facilitate the stabilization of competing crystalline structures. In this report we demonstrate how carbon nanotube reaction vessels can be used to selectively create one-dimensional TaTe 3 chains or two-dimensional TaTe 2 nanoribbons with exquisite control of the chain number or nanoribbon thickness and width. Transmission electron microscopy and scanning transmission electron microscopy reveal the detailed atomic structure of the encapsulated materials. Complex superstructures such as multichain spiraling and apparent multilayer moirés are observed. The rare 2H phase of TaTe 2 (1H in monolayer) is found to be abundant as an encapsulated nanoribbon inside carbon nanotubes. The experimental results are complemented by density functional theory calculations for the atomic and electronic structure, which uncovers the prevalence of 2H-TaTe 2 due to nanotube-to-nanoribbon charge transfer and size confinement. Calculations also reveal new 1T' type charge density wave phases in TaTe 2 that could be observed in experimental studies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Seniority eigenstate configuration interaction

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Balmer emission induced by proton impact on atomic hydrogen

The semiclassical two-centre convergent-close-coupling approach is applied to study Balmer emission in proton-hydrogen scattering at the incident proton energies from 5–1 MeV. The approach uses wave-packet pseudostates for the discretization of the continuous spectrum of the hydrogen atom, constructed from the Coulomb wave function. All cross sections for target excitation into the final states with principal quantum numbers n = 3 and 4 required for obtaining the Balmer emission cross sections, polarisation fraction and Balmer decrement are calculated. Corresponding electron-capture cross sections are also given. A substantial variation in the cross sections for population of magnetic sublevels obtained in different theoretical approaches is found. The present cross section for excitation of the n = 3 shell as a whole does not agree with experiment, but supports earlier calculations. At the same time, the individual cross section for excitation of the 3p state displays excellent agreement with available experimental measurements. The results for polarisation fraction of the Balmer-α emission significantly disagree with experimental measurements at high energies. The calculated Balmer decrement plateaus at about 100 keV and can be used in astrophysical applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Atomic structure and Mott nature of the insulating charge density wave phase of 1T-TaS 2

Here, using x-ray pair distribution function (PDF) analysis and computer modeling, we explore structure models for the complex charge density wave (CDW) phases of layered 1T-TaS 2 that both well capture their atomic-level features and are amenable to electronic structure calculations. The models give the most probable position of constituent atoms in terms of 3D repetitive unit cells comprising a minimum number of Ta–S layers. Structure modeling results confirm the emergence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that, contrary to the suggestions of recent studies, the low-temperature commensurate (C) CDW phase expands upon cooling thus reducing lattice strain. The C-CDW phase is also found to preserve the stacking sequence of Ta–S layers found in the room temperature, nearly commensurate (NC) CDW phase to a large extent. DFT based on the PDF refined model shows that bulk C-CDW 1T-TaS 2 also preserves the insulating state of individual layers of SD clusters, favoring the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS 2 . Our work highlights the importance of using precise crystal structure models in determining the nature of electronic phases in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Electron-phonon ( e - ph ) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e - ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e - ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e - ph interactions in CES, using the framework of Hubbard-corrected density functional theory ( DFT + U ) and its linear response extension ( DFPT + U ), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e - ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e - ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e - ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Visualizing electron localization of WS 2 /WSe 2 moiré superlattices in momentum space

The search for materials with flat electronic bands continues due to their potential to drive strong correlation and symmetry breaking orders. Electronic moirés formed in van der Waals heterostructures have proved to be an ideal platform. However, there is no holistic experimental picture for how superlattices modify electronic structure. By combining spatially resolved angle-resolved photoemission spectroscopy with optical spectroscopy, we report the first direct evidence of how strongly correlated phases evolve from a weakly interacting regime in a transition metal dichalcogenide superlattice. By comparing short and long wave vector moirés, we find that the electronic structure evolves into a highly localized regime with increasingly flat bands and renormalized effective mass. The flattening is accompanied by the opening of a large gap in the spectral function and splitting of the exciton peaks. These results advance our understanding of emerging phases in moiré superlattices and point to the importance of interlayer physics.

36 MATERIALS SCIENCE↗
NASA NTRS1983

A FMCW Radar Ranging Device for the Teleoperator Maneuvering System

A frequency-modulated continuous wave radar system is under development in the Communications Systems Branch of the Information and Electronic Systems Laboratory at Marshall Space Flight Center. The radar unit is being designed for use on the teleoperator maneuvering system. Its function is to provide millimeter-level accuracy in range and range rate measurements out to a range of thirty meters. This will facilitate soft docking with accuracy. This report is an updating of previous developments reported on this system. An innovation in the system is the utilization of a standard reference signal generated by shunting a portion of the radar energy into a shorted coaxial delay line. The regular radar target return signal is constantly compared with the reference signal to provide internal error compensation. Within a five meter range, a limit imposed by present laboratory dimensions, the radar system exhibits reliable accuracy with range error less than 0.2%.

Mcdonald, M. W.↗
NASA NTRS2012

DSCOVR High Time Resolution Solar Wind Measurements

The Deep Space Climate Observatory (DSCOVR), previously known as Triana, spacecraft is expected to be launched in late 2014. It will carry a fluxgate magnetometer, Faraday Cup solar wind detector and a top-hat electron electrostatic analyzer. The Faraday Cup will provide an unprecedented 10 vectors/sec time resolution measurement of the solar wind proton and alpha reduced distribution functions. Coupled with the 40 vector/sec vector magnetometer measurements, the identification of specific wave modes in the solar wind will be possible for the first time. The science objectives and data products of the mission will be discussed.

Szabo, Adam↗
DOE OSTI2018

Experimental and theoretical studies on the elasticity of tungsten to 13 GPa

Compressional (V_P) and shear wave (V_S) velocities of polycrystalline tungsten have been measured up to ~13 GPa at room temperature using ultrasonic interferometry in a multi-anvil apparatus. Using finite strain equation of state approaches, the elastic bulk and shear moduli and their pressure dependences are derived yielding $K_{S0}$= 325.9 ± 4.8 GPa, $G_0$ =164.1±2.5 GPa, $K^{'}_{S0}$ =3.65 ± 0.05 and $G^{'}_0$ =1.28 ± 0.02. On the basis of the current experimental data, the high-pressure behavior of Young’s modulus, Poisson’s ratio and ductility/brittleness for tungsten are also investigated. Complementary to the experimental data, the single crystal elastic constants, as well as the elastic anisotropy of tungsten are computed using density functional theory (DFT). The Voigt-Reuss-Hill average of the bulk and shear moduli calculated using the single crystal elastic constants from DFT are found comparable to the current experimental results within about 5%. Here, the present study offers a dataset for the elasticity of polycrystalline bcc tungsten to a maximum pressure more than 25-fold higher than other previous ultrasonic studies, which can further our understanding about the elastic, mechanical and electronic properties of tungsten under extreme conditions as well as thermodynamic modelling of its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan–Wigner (JW) transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms that contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry and requires wave functions that do not have this symmetry either. In this work, we discuss the extension of standard Hartree–Fock–Bogoliubov (HFB) theory to the number-parity-nonconserving case. These ideas had appeared in the literature before but, perhaps for lack of practical applications, had, to the best of our knowledge, never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2M + 1) Lie group, where M is the number of orbitals. Here, we also show how using these unusual mean-field states can provide significant improvements when studying the JW transformation of chemically relevant spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗