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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 OSTI2015

Resonant plasmonic terahertz detection in vertical graphene-base hot-electron transistors

We analyze dynamic properties of vertical graphene-base hot-electron transistors (GB-HETs) and consider their operation as detectors of terahertz (THz) radiation using the developed device model. The GB-HET model accounts for the tunneling electron injection from the emitter, electron propagation across the barrier layers with the partial capture into the GB, and the self-consistent oscillations of the electric potential and the hole density in the GB (plasma oscillations), as well as the quantum capacitance and the electron transit-time effects. Using the proposed device model, we calculate the responsivity of GB-HETs operating as THz detectors as a function of the signal frequency, applied bias voltages, and the structural parameters. The inclusion of the plasmonic effect leads to the possibility of the GB-HET operation at the frequencies significantly exceeding those limited by the characteristic RC-time. It is found that the responsivity of GB-HETs with a sufficiently perfect GB exhibits sharp resonant maxima in the THz range of frequencies associated with the excitation of plasma oscillations. The positions of these maxima are controlled by the applied bias voltages. The GB-HETs can compete with and even surpass other plasmonic THz detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Skyrmion based microwave detectors and harvesting

Magnetic skyrmions are topologically protected states that are very promising for the design of the next generation of ultra-low-power electronic devices. In this letter, we propose a magnetic tunnel junction based spin-transfer torque diode with a magnetic skyrmion as ground state and a perpendicular polarizer patterned as nano-contact for a local injection of the current. The key result is the possibility to achieve sensitivities (i.e., detection voltage over input microwave power) larger than 2000 V/W for optimized contact diameters. We also pointed out that large enough voltage controlled magnetocrystalline anisotropy could significantly improve the sensitivity. Our results can be very useful for the identification of a class of spin-torque diodes with a non-uniform ground state and to understand the fundamental physics of the skyrmion dynamical properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Exchange bias training relaxation in spin glass/ferromagnet bilayers

A canonical spin glass (SG) FeAu layer is fabricated to couple to a soft ferromagnet (FM) FeNi layer. Below the SG freezing temperature, exchange bias (EB) and training are observed. Training in SG/FM bilayers is insensitive to cooling field and may suppress the EB or change the sign of the EB field from negative to positive at specific temperatures, violating from the simple power-law or the single exponential function derived from the antiferromagnet based systems. In view of the SG nature, we employ a double decay model to distinguish the contributions from the SG bulk and the SG/FM interface to training. Dynamical properties during training under different cooling fields and at different temperatures are discussed, and the nonzero shifting coefficient in the time index as a signature of slowing-down decay for SG based systems is interpreted by means of a modified Monte Carlo Metropolis algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H{sub 2}S reaction

For the H + H{sub 2}S system, ∼34 000 data points are sampled over a large configuration space including both abstraction and exchange channels, and calculated at the level of explicitly correlated unrestricted coupled cluster method with singles, doubles, and perturbative triples excitations with the augmented correlation-consistent polarized triple zeta basis set (UCCSD(T)-F12a/aug-cc-pVTZ). The data set was fit using the newly proposed permutation invariant polynomial-neural network (PIP-NN) method with three different vectors as the input: two redundant sets of PIPs, one with the maximum order four (PES-I) and one with the maximum order three (PES-II), and nine non-redundant PIPs (PES-III). All these PESs show small fitting errors and essentially the same performance in representing the title system. Various kinetics and dynamical properties are calculated using the tunneling corrected transition state theory and quasi-classical trajectory, and compared with available experimental results. At a collision energy of 10 kcal/mol, both the H{sub 2} and SH products are found to be internally cold, with ∼20% of H{sub 2} at its first vibrational excited state, while SH is essentially a spectator. The angular distributions of the products are mainly in backward with considerable contributions from sideway direction. In addition, analytical partial derivatives of any PIP-NN PES with respect to the coordinates of atoms are derived by making use of the monomial symmetrization algorithm [Z. Xie and J. M. Bowman, J. Chem. Theory Comput. 6, 26–34 (2010)]. It can not only accelerate the evaluation of the derivatives, but also improve the energy convergence significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Experimental investigation of flow induced dust acoustic shock waves in a complex plasma

We report on experimental observations of flow induced large amplitude dust-acoustic shock waves in a complex plasma. The experiments have been carried out in a Π shaped direct current glow discharge experimental device using kaolin particles as the dust component in a background of Argon plasma. A strong supersonic flow of the dust fluid is induced by adjusting the pumping speed and neutral gas flow into the device. An isolated copper wire mounted on the cathode acts as a potential barrier to the flow of dust particles. A sudden change in the gas flow rate is used to trigger the onset of high velocity dust acoustic shocks whose dynamics are captured by fast video pictures of the evolving structures. The physical characteristics of these shocks are delineated through a parametric scan of their dynamical properties over a range of flow speeds and potential hill heights. The observed evolution of the shock waves and their propagation characteristics are found to compare well with model numerical results based on a modified Korteweg-de-Vries-Burgers type equation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperatures to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na + , K + , and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A compact membrane-driven diamond anvil cell and cryostat system for nuclear resonant scattering at high pressure and low temperature

In order to study the vibrational and thermal dynamic properties of materials using the nuclear resonant inelastic X-ray scattering (NRIXS) and the hyperfine interactions and magnetic properties using the synchrotron Mössbauer spectroscopy (SMS) at simultaneously high pressure (multi-Mbar) and low temperature (T< 10 K), a new miniature panoramic diamond anvil cell (mini-pDAC) as well as a special gas membrane driven mechanism have been developed and implemented at 3ID, Advanced Photon Source. The gas membrane system allows in situ pressure tuning of the mini- pDAC at low temperature. The mini-pDAC fits into a specially designed compact liquid helium flow cryostat system to achieve low temperature, where liquid helium flows through the holder of the mini-pDAC to cool the sample more efficiently. The sample temperature as low as 9 K has been achieved. Through the membrane, the sample pressure as high as 1.4 Mbar has been generated from this mini-pDAC. The instrument has been routinely used at 3ID for NRIXS and SMS studies. In this paper, technical details of the mini-pDAC, membrane engaging mechanism and the cryostat system are described, and some experimental results are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Machine learning on neutron and x-ray scattering and spectroscopies

Neutron and x-ray scattering represent two classes of state-of-the-art materials characterization techniques that measure materials structural and dynamical properties with high precision. These techniques play critical roles in understanding a wide variety of materials systems from catalysts to polymers, nanomaterials to macromolecules, and energy materials to quantum materials. In recent years, neutron and x-ray scattering have received a significant boost due to the development and increased application of machine learning to materials problems. This article reviews the recent progress in applying machine learning techniques to augment various neutron and x-ray techniques, including neutron scattering, x-ray absorption, x-ray scattering, and photoemission. We highlight the integration of machine learning methods into the typical workflow of scattering experiments, focusing on problems that challenge traditional analysis approaches but are addressable through machine learning, including leveraging the knowledge of simple materials to model more complicated systems, learning with limited data or incomplete labels, identifying meaningful spectra and materials representations, mitigating spectral noise, and others. We present an outlook on a few emerging roles machine learning may play in broad types of scattering and spectroscopic problems in the foreseeable future.

Chen, Zhantao↗
DOE OSTI2023

Design and construction of a compact, high-repetition-rate ultrafast electron diffraction instrument

We present the design and performance of a compact ultrafast electron diffraction instrument. The diffractometer provides a means of examining time-resolved ultrafast dynamical properties of solids. The system’s utilization is discussed in terms of instrument parameters and diffraction data from selected condensed matter samples. Here, the difractometer’s performance is highlighted in terms of detection sensitivity, instrumental temporal resolution, and the electron beam transverse coherence length. Following specific details of the construction, we present a practical discussion of parameters such as repetition rate and provide advice on general construction approaches for laboratory-based, keV ultrafast electron diffractometers. In addition, design guidance for constructing a compact electron gun source that is well-suited for studying diffraction from hard condensed matter is given. A unique data acquisition scheme, utilizing high laser repetition rates, is presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Dynamics of water in real space and time

Owing to marked advances in instrumentation in X-ray and neutron scattering the time-dependent pair correlation function, the Van Hove function, can now be determined by inelastic X-ray and neutron scattering measurements. The local dynamics of water in real space and time is visualised by this approach. We discuss how the dynamic properties, such as viscosity and diffusion, can be elucidated through the Van Hove function of water.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Diffusion of magnetic elements in a supergranular cell

Small scale magnetic fields (magnetic elements) are ubiquitous in the solar photosphere. Their interaction can provide energy to the upper atmospheric layers, and contribute to heat the solar corona. In this work, the dynamic properties of magnetic elements in the quiet Sun are investigated. The high number of magnetic elements detected in a supergranular cell allowed us to compute their displacement spectrum ((Δr){sup 2})∝τ{sup γ} (with γ > 0, and τ the time since the first detection), separating the contribution of the network (NW) and the internetwork (IN) regions. In particular, we found γ = 1.27 ± 0.05 and γ = 1.08 ± 0.11 in NW (at smaller and larger scales, respectively), and γ = 1.44 ± 0.08 in IN. These results are discussed in light of the literature on the topic, as well as the implications for the build-up of the magnetic network.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

CALIBRATION OF THE MIXING-LENGTH THEORY FOR CONVECTIVE WHITE DWARF ENVELOPES

A calibration of the mixing-length parameter in the local mixing-length theory (MLT) is presented for the lower part of the convection zone in pure-hydrogen-atmosphere white dwarfs. The parameterization is performed from a comparison of three-dimensional (3D) CO5BOLD simulations with a grid of one-dimensional (1D) envelopes with a varying mixing-length parameter. In many instances, the 3D simulations are restricted to the upper part of the convection zone. The hydrodynamical calculations suggest, in those cases, that the entropy of the upflows does not change significantly from the bottom of the convection zone to regions immediately below the photosphere. We rely on this asymptotic entropy value, characteristic of the deep and adiabatically stratified layers, to calibrate 1D envelopes. The calibration encompasses the convective hydrogen-line (DA) white dwarfs in the effective temperature range 6000 ≤ T {sub eff} (K) ≤15, 000 and the surface gravity range 7.0 ≤ log g ≤ 9.0. It is established that the local MLT is unable to reproduce simultaneously the thermodynamical, flux, and dynamical properties of the 3D simulations. We therefore propose three different parameterizations for these quantities. The resulting calibration can be applied to structure and envelope calculations, in particular for pulsation, chemical diffusion, and convective mixing studies. On the other hand, convection has no effect on the white dwarf cooling rates until there is a convective coupling with the degenerate core below T {sub eff} ∼ 5000 K. In this regime, the 1D structures are insensitive to the MLT parameterization and converge to the mean 3D results, hence they remain fully appropriate for age determinations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

X-ray scaling relations of “core” and “coreless” E and S0 galaxies

We have re-examined the two X-ray scaling relations of early-type galaxies (ETGs), L{sub X,GAS}–L{sub K} and L{sub X,GAS}–T{sub GAS}, using 61 ATLAS{sup 3D} E and S0 galaxies observed with Chandra (including ROSAT results for a few X-ray bright galaxies with extended hot gas). With this sample, which doubles the number of ETGs available for study we confirm the strong, steep correlations reported by Boroson et al. Moreover, the larger sample allows us to investigate the effect of structural and dynamical properties of ETGs in these relations. Using the sub-sample of 11 “genuine” E galaxies with central surface brightness cores, slow stellar rotations and old stellar populations, we find that the scatter of the correlations is strongly reduced, yielding an extremely tight relation of the form L{sub X,GAS} ∼ T{sub GAS}{sup 4.5±0.3}. The rms deviation is only 0.13 dex. For the gas-rich galaxies in this sample (L{sub X,GAS} > 10{sup 40} erg s{sup −1}), this relation is consistent with recent simulations for velocity dispersion supported E galaxies. However, the tight L{sub X,GAS}–T{sub GAS} relation of genuine E galaxies extends down into the L{sub X} ∼ 10{sup 38} erg s{sup −1} range, where simulations predict the gas to be in outflow/wind state, with resulting L{sub X} much lower than observed in our sample. The observed correlation may suggest the presence of small bound hot halos even in this low luminosity range. At the high luminosity end, the L{sub X,GAS}–T{sub GAS} correlation of core elliptical galaxies is similar to that found in samples of cD galaxies and groups, but shifted down toward relatively lower L{sub X,GAS} for a given T{sub GAS}. In particular cDs, central dominant galaxies sitting at the bottom of the potential well imposed by the group dark matter, have an order of magnitude higher L{sub X,GAS} than our sample core galaxies for the same L{sub K} and T{sub GAS}. We suggest that enhanced cooling in cDs, which have higher hot gas densities and lower entropies, could lower T{sub GAS} to the range observed in giant Es; this conclusion is supported by the presence of extended cold gas in several cDs. Instead, in the sub-sample of coreless ETGs—these galaxies also tend to show stellar rotation, a flattened galaxy figure and rejuvenation of the stellar population—L{sub X,GAS} and T{sub GAS} are not correlated. The L{sub X}−T{sub GAS} distribution of coreless ETGs is a scatter diagram clustered at L{sub X,GAS} < 10{sup 40} erg s{sup −1}, similar to that reported for the hot interstellar medium (ISM) of spiral galaxies, suggesting that both the energy input from star formation and the effect of galactic rotation and flattening may disrupt the hot ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

OBSERVING CASCADES OF SOLAR BULLETS AT HIGH RESOLUTION. II

High resolution observations from the Swedish 1-m Solar Telescope revealed bright, discrete, blob-like structures (which we refer to as solar bullets) in the Hα 656.28 nm line core that appear to propagate laterally across the solar atmosphere as clusters in active regions (ARs). These small-scale structures appear to be field aligned and many bullets become triggered simultaneously and traverse collectively as a cluster. Here, we conduct a follow-up study on these rapidly evolving structures with coincident observations from the Solar Dynamics Observatory/Atmospheric Imaging Assembly. With the co-aligned data sets, we reveal (a) an evolving multithermal structure in the bullet cluster ranging from chromospheric to at least transition region temperatures, (b) evidence for cascade-like behavior and corresponding bidirectional motions in bullets within the cluster, which indicate that there is a common source of the initial instability leading to bullet formation, and (c) a direct relationship between co-incident bullet velocities observed in Hα and He ii 30.4 nm and an inverse relationship with respect to bullet intensity in these channels. We find evidence supporting that bullets are typically composed of a cooler, higher density core detectable in Hα with a less dense, hotter, and fainter co-moving outer sheath. Bullets unequivocally demonstrate the finely structured nature of the AR corona. We have no clear evidence for bullets being associated with locally heated (or cooled), fast flowing plasma. Fast MHD pulses (such as solitons) could best describe the dynamic properties of bullets whereas the presence of a multithermal structure is new.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Recent studies on nanosecond-timescale pressurized gas discharges

The results of recent experimental and numerical studies of nanosecond high-voltage discharges in pressurized gases are reviewed. The discharges were ignited in a diode filled by different gases within a wide range of pressures by an applied pulsed voltage or by a laser pulse in the gas-filled charged resonant microwave cavity. Fast-framing imaging of light emission, optical emission spectroscopy, X-ray foil spectrometry and coherent anti-Stokes Raman scattering were used to study temporal and spatial evolution of the discharge plasma density and temperature, energy distribution function of runaway electrons and dynamics of the electric field in the plasma channel. The results obtained allow a deeper understanding of discharge dynamical properties in the nanosecond timescale, which is important for various applications of these types of discharges in pressurized gases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Signatures for quark matter from multi-messenger observations

In this article we review the prospects for detecting quark matter in neutron star cores. We survey the proposed signatures and emphasize the importance of data from neutron star mergers, which provide access to dynamical properties that operate on short timescales that are not probed by most other neutron star observables.

79 ASTRONOMY AND ASTROPHYSICS↗