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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

The Neutral Gas Desorption and Breakdown on a Metal-Dielectric Junction Immersed in a Plasma

New results are presented of an experimental study and theoretical analysis of arcing on metal-dielectric junctions immersed in a low-density plasma. Two samples of conventional solar arrays have been used to investigate the effects of arcing within a wide range of neutral gas pressures, ion currents, and electron number densities. All data (except video) were obtained in digital form that allowed us to study the correlation between external parameters (plasma density, additional capacitance, bias voltage, etc) and arc characteristics (arc rate, arc current pulse width and amplitude, gas species partial pressures, intensities of spectral lines, and so on). Arc sites were determined by employing a video-camera, and it is shown that the most probable sites for arc inception are trip le-junctions, even though some arcs were initiated in gaps between cells. The effect of surface conditioning (decrease of arc rate due to outgassing) was clearly demonstrated. Moreover, a considerable increase in arc rate due to absorption of molecules from atmospheric air has been confirmed. The analysis of optical spectra (240-800 nm) reveals intense narrow atomic lines (Ag, H) and wide molecular bands (OH, CH, SiH, SiN) that confirm a complicated mechanism of arc plasma generation. The rate of plasma contamination due to arcing was measured by employing a mass-spectrometer. These measurements provided quite reliable data for the development of a theoretical model of plasma contamination, In conclusion, the arc threshold was increased to above 350 V (from 190 V) by keeping a sample in vacuum (20 micronTorr) for seven days. The results obtained are important for the understanding of the arc inception mechanism, which is absolutely essential for progress toward the design of high voltage solar arrays for space applications.

Vayner, Boris↗
NASA NTRS2021

A Low-Memory Spectral-Correlation Analyzer for Digital QAM-SRRC Waveforms

Cyclostationary signal processing (CSP) provides the ability to estimate received waveforms' statistical features blindly. Quadrature amplitude modulated (QAM) waveforms, when filtered by the square-root-raised cosine (SRRC) pulse shape function, have cyclic features that CSP can exploit to detect waveform parameters such as symbol rate (SR) and center frequency (CF). The estimation of these SR-CF pairs enables a cognitive radio (CR) to perform spectrum sensing techniques such as spectrum sharing and interference mitigation. Here, we investigate a field-programmable gate array (FPGA) application of a blind symbol rate-center frequency estimator. First, this study provides a background on the theory behind the cyclic spectral density function (CSD), spectral correlation analyzers (SCA), and spectrum sensing. Following this is a discussion on the motivation for CubeSat spectrum sensing. An SCA implementation for low-memory devices, such as FPGA-based CubeSat, is then describes. The paper concludes by reporting the performance characteristics of the newly developed streaming-based SCA.

FPGA↗
DOE OSTI2024

Inhomogeneous high temperature melting and decoupling of charge density waves in spin-triplet superconductor UTe 2

Charge, spin and Cooper-pair density waves have now been widely detected in exotic superconductors. Understanding how these density waves emerge — and become suppressed by external parameters — is a key research direction in condensed matter physics. Here we study the temperature and magnetic-field evolution of charge density waves in the rare spin-triplet superconductor candidate UTe 2 using scanning tunneling microscopy/spectroscopy. We reveal that charge modulations composed of three different wave vectors gradually weaken in a spatially inhomogeneous manner, while persisting to surprisingly high temperatures of 10–12 K. We also reveal an unexpected decoupling of the three-component charge density wave state. Our observations match closely to the temperature scale potentially related to short-range magnetic correlations, providing a possible connection between density waves observed by surface probes and intrinsic bulk features. Importantly, charge density wave modulations become suppressed with magnetic field both below and above superconducting T c in a comparable manner. Our work points towards an intimate connection between hidden magnetic correlations and the origin of the unusual charge density waves in UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Exact and Model Exchange-Correlation Potentials for Open-Shell Systems

The conventional approaches to the inverse density functional theory problem typically assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. Here, we present a generalization of the inverse density functional theory problem that can seamlessly admit degenerate KS eigenvalues. Additionally, we allow for fractional occupancy of the Kohn–Sham orbitals to also handle noninteracting ensemble-v-representable densities, as opposed to just noninteracting pure-v-representable densities. We present the exact exchange-correlation (XC) potentials for six open-shell systems–four atoms (Li, C, N, and O) and two molecules (CN and CH 2 )–using accurate ground-state densities from configuration interaction calculations. We compare these exact XC potentials with model XC potentials obtained using nonlocal (B3LYP, SCAN0) and local/semilocal (SCAN, PBE, PW92) XC functionals. Although the relative errors in the densities obtained from these DFT functionals are of $O$(10 –3 to 10 –2 ), the relative errors in the model XC potentials remain substantially large–$O$(10 –1 to 10 0 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Coronal closed structures. IV - Hydrodynamical stability and response to heating perturbations

The response of magnetically confined atmospheres to perturbations in the temperature and density distribution, and the local heating rate by means of a one-dimensional time-dependent hydrodynamical code, which incorporates the full energy, momentum and mass conservation equations is studied. These studies extend the linear instability analysis of Habbal and Rosner (1979) into the finite-amplitude regime, and generalize the confined atmosphere models of Serio et al., to the time-dependent domain. The results show that closed coronal atmospheres are stable against finite-amplitude perturbations if the chromospheric response is taken into account; and observed correlated increases in coronal density and temperature can only be achieved under quiescent conditions by increasing the heat deposition rate relatively more in the chromosphere than in the corona.

Peres, G.↗
NASA NTRS2020

Reconstruction of Historical Surface Mass Balance, 1984–2017 from GreenTrACS Multi-offset Ground-penetrating Radar

We present continuous estimates of snow and firn density, layer depth and accumulation from a multi-channel, multi-offset, ground-penetrating radar traverse. Our method uses the electromagnetic velocity, estimated from waveform travel-times measured at common-midpoints between sources and receivers. Previously, common-midpoint radar experiments on ice sheets have been limited to point observations. We completed radar velocity analysis in the upper ~2 m to estimate the surface and average snow density of the Greenland Ice Sheet. We parameterized the Herron and Langway (1980) firn density and age model using the radar-derived snow density, radar-derived surface mass balance (2015–2017) and reanalysis-derived temperature data. We applied structure-oriented filtering to the radar image along constant age horizons and increased the depth at which horizons could be reliably interpreted. We reconstructed the historical instantaneous surface mass balance, which we averaged into annual and multidecadal products along a 78 km traverse for the period 1984–2017. We found good agreement between our physically constrained parameterization and a firn core collected from the dry snow accumulation zone, and gained insights into the spatial correlation of surface snow density.

glacier geophysics↗
DOE OSTI2021

Metal Chalcogenides for Neuromorphic Computing: Emerging Materials and Mechanisms

The approaching end of Moore's Law scaling has significantly accelerated multiple fields of research including neuromorphic-, quantum-, and photonic computing, each of which possesses unique benefits unobtained through conventional binary computers. One of the most compelling arguments for neuromorphic computing systems is power consumption, noting that computations made in the human brain are approximately 106 times more efficient than conventional CMOS logic. This review article focuses on the materials science and physical mechanisms found in metal chalcogenides that are currently being explored for use in neuromorphic applications. We begin by reviewing the key biological signal generation and transduction mechanisms within neuronal components of mammalian brains and subsequently compare with observed experimental measurements in chalcogenides. With robustness and energy efficiency in mind, we will focus on short-range mechanisms such as structural phase changes and correlated electron systems that can be driven by low-energy stimuli, such as temperature or electric field. We aim to highlight fundamental materials research and existing gaps that need to be overcome to enable further integration or advancement of metal chalcogenides for neuromorphic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evidence for Ga clusters in β-Ga 2 O 3 from Raman spectroscopy and density functional theory

Monoclinic gallium oxide (β-Ga 2 O 3 ) single crystals have a Raman mode at ∼250 cm −1 that is strongly correlated with free-electron density. Prior work attributed this peak to an electronic excitation of a shallow donor impurity band. However, heavily n-type thin films grown by metalorganic chemical vapor deposition or molecular beam epitaxy do not have the peak. In the present work, an alternate model is proposed: the 250 cm −1 Raman peak arises from Ga clusters, defined as two or more Ga atoms that form Ga–Ga bonds. Raman mapping reveals variations in the frequency that are consistent with a distribution of cluster sizes. The intensity of the peak decreases as the temperature is raised, attributed to melting of the Ga clusters. First-principles calculations indicate that the 250 cm −1 mode is due to Ga–Ga bond-stretching vibrations. As the Fermi energy is raised, the formation of Ga–Ga dimers becomes energetically favorable, explaining the correlation between n-type conductivity and the appearance of the Raman peak.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Validation of IMEP on Alcator C-Mod and JET-ILW ELMy H-mode plasmas

Abstract The recently developed integrated model based on engineering parameters (IMEP) (Luda et al 2020 Nucl. Fusion 61 126048; Luda et al 2021 Nucl. Fusion 60 036023), so far validated on ASDEX Upgrade, has been tested on a database of 3 Alcator C-Mod and 55 JET-ILW ELMy (type I) H-mode stationary phases. The empirical pedestal transport model included in IMEP, consisting now of imposing a fixed value of R < ∇ T e > / T e , t o p = − 82.5 , allows an accurate prediction of the pedestal top temperature (when the pedestal top density is fixed to the experimental measurements) across these three machines with different sizes, when the pedestal is peeling–ballooning (PB) limited. Cases far from the ideal PB boundary, corresponding to high edge Spitzer resistivity, are instead strongly overpredicted by IMEP. A comparison between the predictions of Europed and IMEP for a subset of JET-ILW cases shows that IMEP can more accurately reproduce the experimental pedestal width. This allows IMEP to better capture profile effects on the pedestal stability, and therefore to correctly describe the negative effect of fueling on the pedestal pressure for PB limited cases. A strong correlation between the separatrix density and the fueling rate has been identified for a subset of JET-ILW cases, when taking into account different divertor configurations. Overall, these promising results encourage further developments of integrated models to obtain reliable predictions of pedestal and global confinement using only engineering parameters for present and future machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Pt-Ligand single-atom catalysts: tuning activity by oxide support defect density

The support–metal interaction is an important element of heterogeneous catalyst design and is particularly critical for the rapidly growing field of single-atom catalysts (SACs). In this work, we investigate the impact of varying the defect density of the titania support on metal–organic Pt SACs for hydrosilylation reactions. Pt SACs are decorated on the powder titania support, employing a metal–ligand interaction with a dipyridyl-tetrazine ligand (DPTZ). The single-atom nature of Pt is verified by X-ray absorption spectroscopy (XAS) on both pristine and defective titania surfaces. These Pt species have a +2 oxidation state and are stabilized by bonding with DPTZ, surface oxygen, and residual chloride from the metal precursor. The catalytic activity is evaluated for the alkene hydrosilylation reaction and it is discovered that the activity of Pt-ligand is positively correlated with the defect density of the titania support. The turn-over number (TON) is calculated to be 12 530 for Pt SACs on a defective surface, which is significantly higher than Pt SACs on a pristine titania surface (830) for the same reaction period (10 min) under the same conditions (70 °C). We ascribe the high activity of Pt SACs on defective titania surfaces to two aspects: the coordination of Pt with more chloride than on pristine titania surfaces, which shortens the induction period of the reaction, and the preferential dispersion of Pt–DPTZ units on defective regions of titania surfaces, allowing facile contact between Pt sites and reactants. The supported Pt–DPTZ SACs show high stability through multiple cycles of batch reactions. This work demonstrates an efficient approach to improve the activity and stability of SACs by optimizing the metal–support interaction, which can also be applied to other oxide surfaces to further develop next-generation heterogeneous single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On the three-dimensional spatial correlations of curved dislocation systems

Abstract Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a convolution length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow the arrangement of the discrete line system at two points—and thus the strength of their interactions at short range—to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of the correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain, and in turn, the dislocation density, but are seen to depend strongly on the convolution length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

Anderson, Joseph Pierre (ORCID:0000000329760903)↗
DOE OSTI2023

Dynamics of multilayer Rayleigh–Taylor instability at moderately high Atwood numbers

This paper investigates the multilayer Rayleigh–Taylor instability (RTI) using statistically stationary experiments conducted in a gas tunnel. Employing diagnostics such as particle image velocimetry (PIV) and planar laser induced fluorescence (PLIF), we make simultaneous velocity–density measurements to study how dynamics and mixing are linked in this variable density flow. Experiments are conducted in a newly built, blow-down three-layer gas tunnel facility. Mixing between three gas streams is studied, where the top and bottom streams are comprised of air, and the middle stream is an air–helium mixture. Shear is minimized between these streams by matching their inlet velocities. The four experimental conditions investigated here consist of two different density ratios (Atwood numbers 0.3 and 0.6), each investigated at two instability development times (or equivalently, two streamwise locations), and all experiments are with the same middle stream thickness of 3 cm. The growth of the middle layer is measured using laser-based planar Mie scattering visualization. The mixing width is found to grow linearly with time at late times. Various quantitative measures of molecular mixing indicate a very high degree of molecular mixing at late times in the multilayer RTI flow. The vertical turbulent mass flux $a_y$ is calculated. In addition to mostly negative values of $a_y$ , typical of buoyancy-dominated flows due to negative correlation between velocity and density fluctuations, positive regions are also observed in profiles of $a_y$ due to entrainment and erosion at the lower edge of the mixing region. Global energy budgets are calculated for the multilayer RTI flow at late times and it is found that the majority of potential energy released has been dissipated due to viscous effects, and a large value of mixing efficiency ( $\sim$ 60 %) is observed.

Mechanics↗
DOE OSTI2024

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2001

Computed Tomography Support for Microgravity Materials Science Experiments

The accurate measurement of density in both liquid and solid samples is of considerable interest to Principal Investigators with materials science experiments slated for the ISS. The work to be described is an innovative application of a conventional industrial nondestructive evaluation instrument. Traditional applications of industrial computed tomography (CT) rely on reconstructing cross sections of large structures to provide two-dimensional planar views which can identify defects such as porosity, or other material anomalies. This has been done on microgravity materials science experiments to check the integrity of ampoule-cartridge assemblies for safety purposes. With a substantially monoenergetic flux, as can be obtained with a radioactive cobalt source, there will be a direct correlation between absorption and density. Under such conditions it then becomes possible to make accurate measurements of density throughout a sample, and even when the sample itself is enclosed within a furnace and a safety required cartridge. Such a system has been installed at Kennedy Space Center (KSC) and is available to PIs to examine samples before and after flight. The CT system is being used to provide density information for two purposes. Firstly, the determination of density changes from liquid to solid is vital information to the PI for purposes of modeling the solidification behavior of his sample, and to engineers who have to design containment ampoules and must allow for shrinkage and other volume changes that may occur during processing. While such information can be obtained by pycnometric measurements, the possibility of using a furnace installed on the CT system enables one to examine potentially dangerous materials having high vapor pressures, while not needing visible access to the material. In addition, uniform temperature can readily be obtained, and the system can be controlled to ramp up, hold, and ramp down while collecting data over a wide range of parameters automatically. Results of initial tests on low melting point elements such as gallium, indium and tin will be presented, and the intent is to proceed to compounds such as InSb, HgCdTe and CdTe. Alloys such as Pb-Sb (PI - Poirier, U AZ) and Cu-Al (PI - Trivedi, Ames Lab.), which are the subjects of flight experiments, will also be examined. The second application is the conversion of measured density values directly to composition. This was successfully done with the mercury cadmium telluride alloys grown on the second and fourth United States Microgravity Payload (USMP-2 and USMP-4) missions by Lehoczky. CdTe values along the length of the boules were obtained at KSC prior to cutting the sample, and could have been obtained prior to its removal from the cartridge and ampoule. Examples of the data obtained will be shown. It is anticipated that several of the materials science PIs will avail themselves of the technique described, initially for determining densities prior to flight, and then to acquire early quantitative data on the compositional variation within their samples.

Gillies, Donald C.↗
DOE OSTI2023

Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model

A recent experiment has unveiled an anomalously strong electron-electron attraction in the one-dimensional copper-oxide chain Ba 2–x Sr x CuO 3+δ . While the effect of the near-neighbor electron attraction V in the one-dimensional extended Hubbard chain has been examined recently, its effect in the Hubbard model beyond the one-dimensional chain remains unclear. Here, in this work, we report a density matrix renormalization group study of the extended Hubbard model on long four-leg cylinders on the square lattice. We find that the near-neighbor electron attraction V can notably enhance the long-distance superconducting correlations while simultaneously suppressing the charge-density-wave (CDW) correlations. Specifically, for a modestly strong electron attraction, the superconducting correlations become dominant over the CDW correlations with a Luttinger exponent K sc ~1 and strong divergent superconducting susceptibility. Our results provide a promising way to realize long-range superconductivity in the doped Hubbard model. The relevance of our numerical results to cuprate materials is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Corrosion and repassivation of Super 13Cr stainless steel in artificial 1D pit electrodes at elevated temperature

Repassivation behavior of Super 13Cr martensitic stainless steel was investigated using a one-dimensional artificial pit electrode in deaerated NaCl solutions at 85 °C. Critical potentials for pit repassivation (E crit ) were measured by downward potential scans. E crit and the final current density (i f ) at the end of the scan can be correlated to the pit repassivation, showing that repassivation is more probable with smaller i f and higher E crit . Pit repassivation at a constant potential was correlated with if and average current density (i avg ). A combination of lower i f and i avg suggests a higher probability for pit repassivation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals, such as the meta-generalized gradient approximation (mGGA), B97M-V, the hybrid GGA, ωB97X-V, and the hybrid mGGA, ωB97M-V. While energies and analytical gradients for VV10 are already widely available, this study reports the first derivation and efficient implementation of the analytical second derivatives of the VV10 energy. The additional compute cost of the VV10 contributions to analytical frequencies is shown to be small in all but the smallest basis sets for recommended grid sizes. Here, this study also reports the assessment of VV10-containing functionals for predicting harmonic frequencies using the analytical second derivative code. The contribution of VV10 to simulating harmonic frequencies is shown to be small for small molecules but important for systems where weak interactions are important, such as water clusters. In the latter cases, B97M-V, ωB97M-V, and ωB97X-V perform very well. The convergence of frequencies with respect to the grid size and atomic orbital basis set size is studied, and recommendations are reported. Finally, scaling factors to allow comparison of scaled harmonic frequencies with experimental fundamental frequencies and to predict zero-point vibrational energy are presented for some recently developed functionals (including r2SCAN, B97M-V, ωB97X-V, M06-SX, and ωB97M-V).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗