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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Research Program for Fission Product/Dust Transport in HTGR’s

High and Very High Temperatures Gas Reactors (HTGRs/VHTRs) have five barriers to fission product (FP) release: the TRISO fuel coating, the fuel elements, the core graphite, the primary coolant system, and the reactor building. This project focused on measurements and computations of FP diffusion in graphite, FP adsorption on graphite and FP interactions with dust particles of arbitrary shape. Diffusion Coefficients of Cs and Iodine in two nuclear graphite were obtained by the release method and use of Inductively Coupled Plasma-Mass Spectroscopy (ICP-MS) and Instrumented Neutron Activation Analysis (INAA). A new mathematical model for fission gas release from nuclear fuel was also developed. Several techniques were explored to measure adsorption isotherms, notably a Knudsen Effusion Mass Spectrometer (KEMS) and Instrumented Neutron Activation Analysis (INAA). Some of these measurements are still in progress. The results will be reported in a supplemental report later. Studies of FP interactions with dust and shape factors for both chain-like particles and agglomerates over a wide size range were obtained through solutions of the diffusion and transport equations. The Green's Function Method for diffusion and Monte Carlo technique for transport were used, and it was found that the shape factors are sensitive to the particle arrangements, and that diffusion and transport of FPs can be hindered. Several journal articles relating to the above work have been published, and more are in submission and preparation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

An approximate framework for quantum transport calculation with model order reduction

A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of a new formulation, called the X-formulation, for single-energy density calculation based on the solution of sparse linear systems, and a projection-based nonlinear model order reduction (MOR) approach to address the large number of energy points required for large applied biases. The advantages of the new methods are confirmed by numerical experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Peculiarities of the electron spectrum and metal-insulator transition in the strong correlation limit

Green's function in the paramagnetic phase of the Hubbard model with strong electron correlations is calculated by the many-electron operators method. The density of states pattern is considered in the case of half-filling (metal-insulator transition) and in the doped case. The effect of the low-temperature Kondo scattering on the energy spectrum is analyzed, and the results are compared with the results of the dynamical mean-field theory (DMFT).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2009

Chemical Source Inversion using Assimilated Constituent Observations in an Idealized Two-dimensional System

We present a source inversion technique for chemical constituents that uses assimilated constituent observations rather than directly using the observations. The method is tested with a simple model problem, which is a two-dimensional Fourier-Galerkin transport model combined with a Kalman filter for data assimilation. Inversion is carried out using a Green's function method and observations are simulated from a true state with added Gaussian noise. The forecast state uses the same spectral spectral model, but differs by an unbiased Gaussian model error, and emissions models with constant errors. The numerical experiments employ both simulated in situ and satellite observation networks. Source inversion was carried out by either direct use of synthetically generated observations with added noise, or by first assimilating the observations and using the analyses to extract observations. We have conducted 20 identical twin experiments for each set of source and observation configurations, and find that in the limiting cases of a very few localized observations, or an extremely large observation network there is little advantage to carrying out assimilation first. However, in intermediate observation densities, there decreases in source inversion error standard deviation using the Kalman filter algorithm followed by Green's function inversion by 50% to 95%.

Tangborn, Andrew↗
DOE OSTI2015

THERMAL-GRAVITATIONAL WIND EQUATION FOR THE WIND-INDUCED GRAVITATIONAL SIGNATURE OF GIANT GASEOUS PLANETS: MATHEMATICAL DERIVATION, NUMERICAL METHOD, AND ILLUSTRATIVE SOLUTIONS

The standard thermal wind equation (TWE) relating the vertical shear of a flow to the horizontal density gradient in an atmosphere has been used to calculate the external gravitational signature produced by zonal winds in the interiors of giant gaseous planets. We show, however, that in this application the TWE needs to be generalized to account for an associated gravitational perturbation. We refer to the generalized equation as the thermal-gravitational wind equation (TGWE). The generalized equation represents a two-dimensional kernel integral equation with the Green’s function in its integrand and is hence much more difficult to solve than the standard TWE. We develop an extended spectral method for solving the TGWE in spherical geometry. We then apply the method to a generic gaseous Jupiter-like object with idealized zonal winds. We demonstrate that solutions of the TGWE are substantially different from those of the standard TWE. We conclude that the TGWE must be used to estimate the gravitational signature of zonal winds in giant gaseous planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Time-dependent photon heat transport through a mesoscopic Josephson device

The time-oscillating photon heat current through a dc voltage biased mesoscopic Josephson Junction (MJJ) has been investigated by employing the nonequilibrium Green’s function approach. The Landauer-like formula of photon heat current has been derived in both of the Fourier space and its time-oscillating versions, where Coulomb interaction, self inductance, and magnetic flux take effective roles. Nonlinear behaviors are exhibited in the photon heat current due to the quantum nature of MJJ and applied external dc voltage. The magnitude of heat current decreases with increasing the external bias voltage, and subtle oscillation structures appear as the superposition of different photon heat branches. The overall period of heat current with respect to time is not affected by Coulomb interaction, however, the magnitude and phase of it vary considerably by changing the Coulomb interaction. - Highlights: • The time-oscillating photon heat current through a mesoscopic Josephson Junction has been investigated. • The Landauer-like formula of photon heat current has been derived by the nonequilibrium Green’s function approach. • Nonlinear behaviors are exhibited in the photon heat current resulting from the self inductance and Coulomb interaction. • The oscillation structure of heat current is composed of the superposition of oscillations with different periods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Defect-based graphene nanoribbon photodetectors: A numerical study

Recently, some photodetectors based on graphene have been proposed. In all of these works, current generation was carried out by separation of photo-excited carriers using an electric field, either internal or external. In this work, a new method of producing current which is based on different transmission coefficients for electrons and holes when they travel toward any of the two contacts is proposed. To this end, a single Stone–Wales defect close to one of the two contacts was used to break the channel symmetry. In order to confirm the idea, the non-equilibrium Green's function formalism in real space in conjunction with the tight binding method was used in simulations. In addition, to clarify the results, we present a classical model in which different diffusion constants are assumed for the left going and the right going carriers. Additional simulations for different positions of the defect, different lengths of the ribbon, and different bias voltages were performed, and the results are included in this study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Ab initio phonon point defect scattering and thermal transport in graphene

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Spin Wave Resonance Frequency in the Bilayer Ferromagnetic Film

The dependence of spin wave resonance (SWR) frequency on the surface anisotropy, the interlayer and interfacial coupling, the ferromagnetic layer thickness and the external magnetic field in the bilayer ferromagnetic film have been investigated by using the linear spin wave approximation and Green’s function technique. We find that the SWR frequency of the ferromagnetic bilayer films are shifted to higher values corresponding to those of above factors, respectively. The mode of the energetically highest can be controlled by the interfacial coupling, the thickness and the symmetry of the film. The SWR frequency of mode number m = 1 is almost flat except for applied magnetic field. Analytical details and the validity of the method are shown and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of anharmonic phonon decay on self-heating in Si nanowire transistors

Anharmonic phonon-phonon scattering is incorporated into an electro-thermal quantum transport approach based on the nonequilibrium Green's function formalism. Electron-phonon and phonon-phonon interactions are taken into account through scattering self-energies solved in the self-consistent Born approximation. While studying self-heating effects in ultra-scaled Si nanowire transistors, it is found that the phonon decay process softens the artificial accumulation of high energy phonons caused by electron relaxations close to the drain region. This leads to an increase of the device current in the ON-state and a reduction of the effective lattice temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

One-dimensional nonlinear theory for rectangular helix traveling-wave tube

A 1-D nonlinear theory of a rectangular helix traveling-wave tube (TWT) interacting with a ribbon beam is presented in this paper. The RF field is modeled by a transmission line equivalent circuit, the ribbon beam is divided into a sequence of thin rectangular electron discs with the same cross section as the beam, and the charges are assumed to be uniformly distributed over these discs. Then a method of computing the space-charge field by solving Green's Function in the Cartesian Coordinate-system is fully described. Nonlinear partial differential equations for field amplitudes and Lorentz force equations for particles are solved numerically using the fourth-order Runge-Kutta technique. The tube's gain, output power, and efficiency of the above TWT are computed. The results show that increasing the cross section of the ribbon beam will improve a rectangular helix TWT's efficiency and reduce the saturated length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Simulation-based design of a strained graphene field effect transistor incorporating the pseudo magnetic field effect

We present a numerical study on the performance of strained graphene-based field-effect transistors. A local strain less than 10% is applied over a central channel region of the graphene to induce the shift of the Dirac point in the channel region along the transverse momentum direction. The left and the right unstrained graphene regions are doped to be either n-type or p-type. By using the atomistic tight-binding model and a Green's function method, we predict that the gate voltage applied to the central strained graphene region can switch the drain current on and off with an on/off ratio of more than six orders of magnitude at room temperature. This is in spite of the absence of a bandgap in the strained channel region. Steeper subthreshold slopes below 60 mV/decade are also predicted at room temperature because of a mechanism similar to the band-to-band tunneling field-effect transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Giant magnetoresistance modulated by magnetic field in graphene p-n junction

We investigate the tunneling transport across a graphene p-n junction under the influence of a perpendicular magnetic field (B field). We observe a sideway deflection of the transmission profile, which can be quantitatively explained by invoking the classical Lorentz force. By considering the trajectory of the Dirac fermions along their cyclotron orbits, we analytically derive the incident angles for transmission across the graphene junction under a B field, as well as the critical magnetic field for full suppression of tunneling across the junction. These analytical predictions are consistent with the numerical results obtained via the non-equilibrium Green's function method. A stronger B-field conductance modulation is obtained for a p-n as opposed to an n-n or p-p type graphene junction. The magnetic field also induces a forbidden region of almost zero transmission for electron energy close to the Dirac point, which can be utilized to achieve a giant magnetoresistance effect. Based on our analysis, we devise an optimal magneto-electrical transport modulation, which can potentially realize a giant magnetoresistance effect in graphene p-n junction systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Virtual and super - virtual refraction method: Application to synthetic data and 2012 of Karangsambung survey data

Seismic refraction survey is one of geophysical method useful for imaging earth interior, definitely for imaging near surface. One of the common problems in seismic refraction survey is weak amplitude due to attenuations at far offset. This phenomenon will make it difficult to pick first refraction arrival, hence make it challenging to produce the near surface image. Seismic interferometry is a new technique to manipulate seismic trace for obtaining Green's function from a pair of receiver. One of its uses is for improving first refraction arrival quality at far offset. This research shows that we could estimate physical properties such as seismic velocity and thickness from virtual refraction processing. Also, virtual refraction could enhance the far offset signal amplitude since there is stacking procedure involved in it. Our results show super - virtual refraction processing produces seismic image which has higher signal-to-noise ratio than its raw seismic image. In the end, the numbers of reliable first arrival picks are also increased.

58 GEOSCIENCES↗
DOE OSTI2015

Influence of interface roughness in quantum cascade lasers

We use a numerical model based on non-equilibrium Green's functions to investigate the influence of interface roughness (IFR) scattering in terahertz quantum cascade lasers. We confirm that IFR is an important phenomenon that affects both current and gain. The simulations indicate that IFR causes a leakage current that transfers electrons from the upper to the lower laser state. In certain cases, this current can greatly reduce gain. In addition, individual interfaces and their impact on the renormalized single particle energies are studied and shown to give both blue- and red-shifts of the gain spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enhancement of Spin-transfer torque switching via resonant tunneling

We propose the use of resonant tunneling as a route to enhance the spin-transfer torque switching characteristics of magnetic tunnel junctions. The proposed device structure is a resonant tunneling magnetic tunnel junction based on a MgO-semiconductor heterostructure sandwiched between a fixed magnet and a free magnet. Using the non-equilibrium Green's function formalism coupled self consistently with the Landau-Lifshitz-Gilbert-Slonczewski equation, we demonstrate enhanced tunnel magneto-resistance characteristics as well as lower switching voltages in comparison with traditional trilayer devices. Two device designs based on MgO based heterostructures are presented, where the physics of resonant tunneling leads to an enhanced spin transfer torque thereby reducing the critical switching voltage by up to 44%. It is envisioned that the proof-of-concept presented here may lead to practical device designs via rigorous materials and interface studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Pulsed laser generation of ultrasound in a metal plate between the melting and ablation thresholds

The generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation, is treated. Consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the evolution of the melt pool, and thermal conduction in the melt and surrounding solid. The excitation of the ultrasound takes place over a few nanoseconds, and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. Because of this, the output of the thermal simulations can be represented as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response at the opposite surface to these forces is obtained by two methods, the one based on the elastodynamic Green’s functions for plate geometry determined by the Cagniard generalized ray method, and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported of the epicentral displacement response of a 3.12mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold. Comparison is made between results obtained using available temperature dependent thermophysical data, and room temperature materials constants except near the melting point.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗