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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are candidate materials for applications in extreme environments because of their high melting point, good mechanical properties and reasonable oxidation resistance. Unlike many ceramics, these materials have high thermal conductivity which can be advantageous, for example, to reduce thermal shock. Recently, we developed Tersoff style interatomic potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current. Results at room temperature and at elevated temperatures will be reported.

Lawson, JOhn W.↗
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
NASA NTRS2012

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
DOE OSTI2021

Experimental warming differentially affects vegetative and reproductive phenology of tundra plants

Rapid climate warming is altering Arctic and alpine tundra ecosystem structure and function, including shifts in plant phenology. While the advancement of green up and flowering are well-documented, it remains unclear whether all phenophases, particularly those later in the season, will shift in unison or respond divergently to warming. Here, we present the largest synthesis to our knowledge of experimental warming effects on tundra plant phenology from the International Tundra Experiment. We examine the effect of warming on a suite of season-wide plant phenophases. Results challenge the expectation that all phenophases will advance in unison to warming. Instead, we find that experimental warming caused: (1) larger phenological shifts in reproductive versus vegetative phenophases and (2) advanced reproductive phenophases and green up but delayed leaf senescence which translated to a lengthening of the growing season by approximately 3%. Patterns were consistent across sites, plant species and over time. The advancement of reproductive seasons and lengthening of growing seasons may have significant consequences for trophic interactions and ecosystem function across the tundra.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Linear-Complexity Tensor Butterfly Algorithm for Compressing High-Dimensional Oscillatory Integral Operators

This paper presents a multilevel tensor compression algorithm called tensor butterfly algorithm for efficiently representing large-scale and high-dimensional oscillatory integral operators, including Green's functions for wave equations and integral transforms such as Radon transforms and Fourier transforms. The proposed algorithm leverages a tensor extension of the so-called complementary low-rank property of existing matrix butterfly algorithms. The algorithm partitions the discretized integral operator tensor into subtensors of multiple levels and factorizes each subtensor at the middle level as a Tucker-type interpolative decomposition, whose factor matrices are formed in a multilevel fashion. For a d-dimensional (d > 1) integral operator discretized into a 2d-mode tensor with n2d entries, the overall CPU time and memory requirement scale as O(nd), in stark contrast to the O(nd log n) complexity of existing matrix algorithms such as matrix butterfly algorithms and fast Fourier transforms (FFTs), where n is the number of points per direction. When comparing with other tensor algorithms such as quantized tensor train (QTT), the proposed algorithm also shows superior CPU and memory performance for tensor contraction. Remarkably, the tensor butterfly algorithm can efficiently model high-frequency Green's function interactions between two unit cubes, each spanning 512 wavelengths per direction, which represents problems of scale over 512× larger than that existing butterfly algorithms can handle, with the same amount of computation resources. On the other hand, for a problem representing 64 wavelengths per direction, which is the largest size existing algebraic matrix algorithms can handle, our tensor butterfly algorithm exhibits 200x speedups and 30× memory reduction compared with existing ones. Moreover, the tensor butterfly algorithm also permits O(nd)-complexity FFTs and Radon transforms up to d = 6 dimensions.

Kielstra, P Michael↗
DOE OSTI2015

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Target Selection and Imaging Requirements for JWST Fine Phasing

To achieve and maintain the fine alignment of its segmented primary mirror the James Webb Space Telescope (JWST) plans to use focus-diverse wavefront sensing (WFS) techniques with science camera imagery. The optical requirements for JWST are such that the error contribution from the WFS itself must be limited 10nm rms over all the controllable degrees of freedom of the telescope. In this paper, we will explore the requirements on the target selection and imaging requirements necessary to achieve the desired level of WFS accuracy. Using Monte Carlo simulations we explore the WFS error as a function of wavefront aberrations level, defocus-diversity level, optical bandwidth and imaging signal-to-noise ratio to establish the key imaging requirements. By taking into account practical integration time limits along with the distribution of the defocused point-spread functions, we establish the bright and faint star magnitude limits suitable for WFS target selection.

wavefront sensing↗
DOE OSTI2017

Analytical Solutions of Transient Drift-Diffusion in P-N Junction Pixel Sensors

Radiation detection in applications ranging from high energy physics to medical imaging rely on solid state detectors, often hybrid pixel detectors with (1) reverse biased p-n junction pixel sensors and (2) readout ASICs, attached by flip chip-bonding. Transient signals characteristics are important in, e.g., matching ASIC and sensor design, modeling and optimizing detector parameters and describing timing and charge sharing properties. Currently analytical forms of transient signals are available for only a few limited cases (e.g., drift or diffusion) or for the steady state (which is not relevant for high energy radiation detection). Tools are available for (relatively slow) numerical evaluation of the transient charge transport. We present here the first analytical solutions of partial differential equations de scribing drift-diffusion-recombination charge transport in planar p-n junction sensors in a variety of conditions: (1) undepleted, (2) fully depleted, (3) taking into account the gradual velocity saturation, and (4) overdepleted. We deduce the Green’s functions which can be applied to any detection problem through simple convolution with the initial conditions. We compare the analytical solutions with Monte Carlo simulations and industry standard simulations (Synopsys Sentaurus), demonstrating good agreement. Using the analytical equations enables fast modeling of the influence of various detector parameters on tracking, imaging and timing performance, describing performance and enabling optimizations for different applications. Finally, we illustrate this model with applications in 3D+T (x,y,z,time) photon tracking and 4D+T (x,y,θ,φ,time) relativistic charged particle tracking.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Functional characterization of Brassica napus DNA topoisomerase Iα-1 and its effect on flowering time when expressed in Arabidopsis thaliana

Previous studies have shown that DNA topoisomerase Iα (AtTOP1α) has specific developmental functions during growth and development in Arabidopsis thaliana. However, little is known about the roles of DNA topoisomerases in the closely related and commercially important plant, rapeseed (Brassica napus). Here, the full-length BnTOP1α-1 coding sequence was cloned from the A2 subgenome of the Brassica napus inbred line L111. We determine that all BnTOP1α paralogs showed differing patterns of expression in different organs of L111, and that when expressed in tobacco leaves as a fusion protein with green fluorescent protein, BnTOP1α-1 localized to the nucleus. We further showed that ectopic expression of BnTOP1α-1 in the A. thaliana top1α-7 mutant fully complemented the early flowering phenotype of the mutant. Moreover, altered expression levels in top1α-7 seedlings of several key genes controlling flowering time were restored to wild type levels by ectopic expression of BnTOP1α-1. These results provide valuable insights into the roles of rapeseed DNA topoisomerases in flowering time, and provide a promising target for genetic manipulation of this commercially significant process in rapeseed. - Highlights: • BnTOP1α-1 was cloned from the A2 subgenome of Brassica napus inbred line L111. • BnTOP1α-1 rescued the early flowering phenotype of the Attop1α-7 mutant. • BnTOP1α-1 rescued the altered expression of flowering time genes in the Attop1α-mutant. • The functions of BnTOP1α-1 and AtTOP1α are likely conserved.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Rice husks as a sustainable source of nanostructured silicon for high performance Li-ion battery anodes

The recovery of useful materials from earth-abundant substances is of strategic importance for industrial processes. Despite the fact that Si is the second most abundant element in the Earth’s crust, processes to form Si nanomaterials is usually complex, costly and energy-intensive. Here we show that pure Si nanoparticles (SiNPs) can be derived directly from rice husks (RHs), an abundant agricultural byproduct produced at a rate of 1.2 3 108 tons/year, with a conversion yield as high as 5% by mass. And owing to their small size (10– 40 nm) and porous nature, these recovered SiNPs exhibits high performance as Li-ion battery anodes, with high reversible capacity (2,790 mA h g21 , seven times greater than graphite anodes) and long cycle life (86% capacity retention over 300 cycles). Using RHs as the raw material source, overall energy-efficient, green, and large scale synthesis of low-cost and functional Si nanomaterials is possible.

MATERIALS CHEMISTRY↗
NASA NTRS1975

Effect of flow on the acoustic resonances of an open-ended duct

The effect of flow on the acoustic resonances of an open-ended, hard-walled duct is analyzed. The flow produces acoustic losses both in the interior of the duct and at the ends. Unless the duct is very long, typically 100 times the diameter, the losses at the ends dominate. At flow Mach numbers in excess of 0.4 the losses are so large that axial duct resonances are almost completely suppressed. The plane-wave Green's function for the duct with flow is expressed in terms of the (experimentally determined) pressure reflection coefficients at the ends of the duct, and the flow dependence of the complex eigenfrequencies of the duct is obtained. Some observations concerning the noise produced by the flow in the duct are also reported.

Ingard, U.↗
DOE OSTI2014

Electrically controlled spin polarization and selection in a topological insulator sandwiched between ferromagnetic electrodes

We theoretically investigate the electrically controllable spin polarization and selective efficiency of the edge state Dirac electron in a two-dimensional topological insulator (TI) sandwiched between ferromagnetic (FM) electrodes by using the method of Keldysh nonequilibrium Green's function. A nearly full spin polarization of the topological edge state with giant inversion of ∼80% is observed, which is much higher than the value previously reported. Moreover, the selective efficiency for spin-up electrons under the modulation of the parallel configuration of FM electrodes has been demonstrated to be larger than 95% for the first time, while that for spin-down electrons in the antiparallel case is higher than 90% in a wide energy range, owing to the inter-edge spin tunneling induced backscattering and spin dephasing effect. The obtained results may provide a deeper understanding of the TI edge states and a valuable guidance to design spin switch and filter with high on-off speed and selective efficiency based on TIs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spatial non-locality of electronic correlations beyond GW approximation

The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this study, the above question is addressed directly (for the first time) by performing calculations with and without assumption of locality of the corresponding diagrams. For this purpose we use sc(GW+G3W2) approach where the higher order part (G3W2) is evaluated with fully momentum dependent Green's function G and screened interaction W and with "local" variant, where the single site approximation is assumed for both G and W. For all three materials studied in this work (NiO, α-Ce, LiFeAs), we have found the spatial non-locality effects to be strong. For NiO and LiFeAs they, in fact, are decisive for the proper evaluation of vertex corrections. The results of this study have direct impact on our understanding of approximations made in practical implementations of GW+DMFT method, where all diagrams beyond GW (DMFT part) are assumed to be local. Taking into account the fact that the first diagrams beyond GW represent the most important contribution also in GW+DMFT calculations, we conclude that the basic assumption of GW+DMFT, namely the locality of diagrams evaluated in the DMFT part, is not as good as it is believed to be.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

The generation of gravitational waves. 1. Weak-field sources: A plug-in-and-grind formalism

A plug-in-and-grind formalism is derived for calculating the gravitational waves emitted by any system with weak internal gravitational fields. If the internal fields have negligible influence on the system's motions, then the formalism reduces to standard linearized theory. Whether or not gravity affects the motions, if the motions are slow and internal stresses are weak, then the new formalism reduces to the standard quadrupole-moment formalism. In the general case the new formalism expresses the radiation in terms of a retarded Green's function for slightly curved spacetime, and then breaks the Green's-function integral into five easily understood pieces: direct radiation, produced directly by the motions of the sources; whump radiation, produced by the the gravitational stresses of the source; transition radiation, produced by a time-changing time delay (Shapiro effect) in the propagation of the nonradiative, 1/r field of the source; focussing radiation produced when one portion of the source focusses, in a time-dependent way, the nonradiative field of another portion of the source, and tail radiation, produced by backscatter of the nonradiative field in regions of focussing.

Thorne, K. S.↗
DOE OSTI2013

IMPROVING THE PRECISION OF TIME-DELAY COSMOGRAPHY WITH OBSERVATIONS OF GALAXIES ALONG THE LINE OF SIGHT

In order to use strong gravitational lens time delays to measure precise and accurate cosmological parameters the effects of mass along the line of sight must be taken into account. We present a method to achieve this by constraining the probability distribution function of the effective line-of-sight convergence {kappa}{sub ext}. The method is based on matching the observed overdensity in the weighted number of galaxies to that found in mock catalogs with {kappa}{sub ext} obtained by ray-tracing through structure formation simulations. We explore weighting schemes based on projected distance, mass, luminosity, and redshift. This additional information reduces the uncertainty of {kappa}{sub ext} from {sigma}{sub {kappa}} {approx} 0.06 to {approx}0.04 for very overdense LOSs like that of the system B1608+656. For more common LOSs, {sigma}{sub {kappa}} is reduced to {approx}<0.03, corresponding to an uncertainty of {approx}< 3% on distance. This uncertainty has comparable effects on cosmological parameters to that arising from the mass model of the deflector and its immediate environment. Photometric redshifts based on g, r, i and K photometries are sufficient to constrain {kappa}{sub ext} almost as well as with spectroscopic redshifts. As an illustration, we apply our method to the system B1608+656. Our most reliable {kappa}{sub ext} estimator gives {sigma}{sub {kappa}} = 0.047 down from 0.065 using only galaxy counts. Although deeper multiband observations of the field of B1608+656 are necessary to obtain a more precise estimate, we conclude that griK photometry, in addition to spectroscopy to characterize the immediate environment, is an effective way to increase the precision of time-delay cosmography.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Effects of defects and dephasing on charge and spin currents in two-dimensional topological insulators

Using the nonequilibrium Keldysh Green's function formalism, we investigate the effect of defects on the electronic structure and transport properties of two-dimensional topological insulators (TI). We demonstrate how the spatial flow of charge changes between the topologically protected edge and bulk states and show that elastically and inelastically scattering defects that preserve the time-reversal symmetry of the TI lead to qualitatively different effects on the TI's local electronic structure and its transport properties. Moreover, we show that the recently predicted ability to create highly spin-polarized currents by breaking the time-reversal symmetry of the TI via magnetic defects [J. S. Van Dyke and D. K. Morr, Phys. Rev. B 93, 081401 (2016)] is robust against the inclusion of a Rashba spin-orbit interaction and the effects of dephasing, and remains unaffected by changes over a wide range of the TI's parameters. We discuss how the sign of the induced spin currents changes under symmetry operations, such as reversal of bias and gate voltages, or spatial reflections. Finally, we show that the insight into the interplay between topology and symmetry of the magnetic defects can be employed for the creation of intriguing quantum phenomena, such as highly localized magnetic fields inside the TI.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Controllable fully spin-polarized transport in a ferromagnetically doped topological insulator junction

We investigate the energy band structure and the spin-dependent transport for a normal/ferromagnetic/normal two-dimension topological insulator (TI) junction. By diagonalizing Hamiltonian for the system, the band structure shows that the edge states on two sides are coupled resulting in a gap opening due to the transverse spatial confinement. Further, the exchange field induced by magnetic impurities can also modulate the band structure with two spin degenerate bands splitting. By using the nonequilibrium Green's function method, the dependence of spin-dependent conductance and spin-polarization on the Fermi energy, the exchange field strength and the ferromagnetic TI (FTI) length are also analyzed, respectively. Interestingly, the degenerate conductance plateaus for spin-up and -down channels are broken, and both the conductances are suppressed by magnetic impurities due to the time-reversal symmetry broken and inelastic scattering. The spin-dependent conductance shows different behaviors when the Fermi energy is tuned into different ranges. Moreover, the conductance can be fully spin polarized by tuning the Fermi energy and the exchange field strength, or by tuning the Fermi energy and the FTI length. Consequently, the junction can transform from a quantum spin Hall state to a quantum anomalous Hall state, which is very important to enable dissipationless charge current for designing perfect spin filter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Landauer’s formula with finite-time relaxation: Kramers’ crossover in electronic transport

Landauer’s formula is the standard theoretical tool to examine ballistic transport in nano- and meso-scale junctions, but it necessitates that any variation of the junction with time must be slow compared to characteristic times of the system, e.g., the relaxation time of local excitations. Transport through structurally dynamic junctions is, however, increasingly of interest for sensing, harnessing fluctuations, and real-time control. Here, we calculate the steady-state current when relaxation of electrons in the reservoirs is present and demonstrate that it gives rise to three regimes of behavior: weak relaxation gives a contact-limited current; strong relaxation localizes electrons, distorting their natural dynamics and reducing the current; and in an intermediate regime the Landauer view of the system only is recovered. Lastly, we also demonstrate that a simple equation of motion emerges, which is suitable for efficiently simulating time-dependent transport.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗