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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Fourier transform-based scattering-rate method for self-consistent simulations of carrier transport in semiconductor heterostructures

We present a self-consistent model for carrier transport in periodic semiconductor heterostructures completely formulated in the Fourier domain. In addition to the Hamiltonian for the layer system, all expressions for the scattering rates, the applied electric field, and the carrier distribution are treated in reciprocal space. In particular, for slowly converging cases of the self-consistent solution of the Schrödinger and Poisson equations, numerous transformations between real and reciprocal space during the iterations can be avoided by using the presented method, which results in a significant reduction of computation time. Therefore, it is a promising tool for the simulation and efficient design of complex heterostructures such as terahertz quantum-cascade lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A self-consistent two-fluid model of a magnetized plasma-wall transition

A self-consistent one-dimensional two-fluid model of the magnetized plasma-wall transition is presented. The model includes magnetic field, elastic collisions between ions and electrons, and creation/annihilation of charged particles. Two systems of differential equations are derived. The first system describes the whole magnetized plasma-wall transition region, which consists of the pre-sheath, the magnetized pre-sheath (Chodura layer), and the sheath, which is not neutral, but contains a positive space charge. The second system of equations describes only the neutral part of the plasma-wall transition region—this means only the pre-sheath and the Chodura layer, but not also the sheath. Both systems are solved numerically. The first system of equations has two singularities. The first occurs when ion velocity in the direction perpendicularly to the wall drops below the ion thermal velocity. The second occurs when the electron velocity in the direction perpendicularly to the wall exceeds the electron thermal velocity. The second system of differential equations only has one singularity, which has also been derived analytically. For finite electron to ion mass ratio, the integration of the second system always breaks down before the Bohm criterion is fulfilled. Some properties of the first system of equations are examined. It is shown that the increased collision frequency demagnetizes the plasma. On the other hand, if the magnetic field is so strong that the ion Larmor radius and the Debye length are comparable, the electron velocity in the direction perpendicularly to the wall reaches the electron thermal velocity before the ion velocity in the direction perpendicularly to the wall reaches the ion sound velocity. In this case, the integration of the model equations breaks down before the Bohm criterion is fulfilled and the sheath is formed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Self-consistent one dimension in space and three dimension in velocity kinetic trajectory simulation model of magnetized plasma-wall transition

We have developed a self-consistent 1d3v (one dimension in space and three dimension in velocity) Kinetic Trajectory Simulation (KTS) model, which can be used for modeling various situations of interest and yields results of high accuracy. Exact ion trajectories are followed, to calculate along them the ion distribution function, assuming an arbitrary injection ion distribution. The electrons, on the other hand, are assumed to have a cut-off Maxwellian velocity distribution at injection and their density distribution is obtained analytically. Starting from an initial guess, the potential profile is iterated towards the final time-independent self-consistent state. We have used it to study plasma sheath region formed in presence of an oblique magnetic field. Our results agree well with previous works from other models, and hence, we expect our 1d3v KTS model to provide a basis for the studying of all types of magnetized plasmas, yielding more accurate results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Integrated fusion simulation with self-consistent core-pedestal coupling

In this study, accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments. An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Z eff .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green’s function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. In this study, to shed some light onto the iterative nature of the Green’s function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

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

Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks

Toroidal torque is one of the most important consequences of non-axisymmetric fields in tokamaks. The well-known neoclassical toroidal viscosity (NTV) is due to the second-order toroidal force from anisotropic pressure tensor in the presence of these asymmetries. This work shows that the first-order toroidal force originating from the same anisotropic pressure tensor, despite having no flux surface average, can significantly modify the local perturbed force balance and thus must be included in perturbed equilibrium self-consistent with NTV. The force operator with an anisotropic pressure tensor is not self-adjoint when the NTV torque is finite and thus is solved directly for each component. This approach yields a modified, non-self-adjoint Euler-Lagrange equation that can be solved using a variety of common drift-kinetic models in generalized tokamak geometry. The resulting energy and torque integral provides a unique way to construct a torque response matrix, which contains all the information of self-consistent NTV torque profiles obtainable by applying non-axisymmetric fields to the plasma. This torque response matrix can then be used to systematically optimize non-axisymmetric field distributions for desired NTV profiles. Published by AIP Publishing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Relativistic quasiparticle band structures of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn: Consistent parameterization and prediction of Seebeck coefficients

We apply density functional and many-body perturbation theory calculations to consistently determine and parameterize the relativistic quasiparticle band structures of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn, and predict the Seebeck coefficient as a function of doping and temperature. The quasiparticle band gaps, including spin-orbit coupling effects, are determined to be 0.728 eV, 0.555 eV, and 0.142 eV for Mg 2 Si, Mg 2 Ge, and Mg 2 Sn, respectively. The inclusion of the semicore electrons of Mg, Ge, and Sn in the valence is found to be crucial for the accurate determination of the band gaps of Mg 2 Ge and Mg 2 Sn. We also developed a Luttinger-Kohn Hamiltonian and determined a set of band parameters to model the near-edge relativistic quasiparticle band structure consistently for all three compounds that can be applied for thermoelectric device simulations. Our calculated values for the Seebeck coefficient of all three compounds are in good agreement with the available experimental data for a broad range of temperatures and carrier concentrations. Our findings suggest that quasiparticle corrections are necessary for the accurate determination of Seebeck coefficients at high temperatures at which bipolar transport becomes important.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Consistent coupling algorithms for coupled core-edge simulations of plasma turbulence

Two schemes for coupling gyrokinetic simulations of microturbulence in tokamaks are proposed. The first scheme is based on an additive Schwarz domain decomposition. In this work, we show that, because the goal of turbulence is long-time averages of the dynamics rather than temporal accuracy, the iteration to self-consistency across domains, which is typically required by Schwarz schemes, can be avoided, thereby accelerating the computation. Second, we propose a coupling scheme that relies entirely on the addition of source terms, leaving the boundary conditions arbitrary. The practical motivations for such a scheme are discussed, and forms of the source terms that ensure consistency and stability are derived. The schemes are tested on a nonlinear, one-dimensional model problem, and the first scheme is further tested on the Hasegawa–Wakatani model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optimization of quasi-symmetric stellarators with self-consistent bootstrap current and energetic particle confinement

Quasi-symmetry can greatly improve the confinement of energetic particles and thermal plasma in a stellarator. The magnetic field of a quasi-symmetric stellarator at high plasma pressure is significantly affected by the bootstrap current, but the computational cost of accurate stellarator bootstrap calculations has precluded use inside optimization. Here, a new efficient method is demonstrated for optimization of quasi-symmetric stellarator configurations such that the bootstrap current profile is consistent with the geometry. The approach is based on the fact that all neoclassical phenomena in quasi-symmetry are isomorphic to those in axisymmetry. Therefore, accurate formulas for the bootstrap current in tokamaks, which can be evaluated rapidly, can be applied also in stellarators. The deviation between this predicted parallel current and the actual parallel current in the magnetohydrodynamic equilibrium is penalized in the objective function, and the current profile of the equilibrium is included in the parameter space. Quasi-symmetric configurations with significant pressure are thereby obtained with self-consistent bootstrap current and excellent confinement. In a comparison of fusion-produced alpha particle confinement across many stellarators, the new configurations have significantly lower alpha energy losses than many previous designs.

Landreman, M. (ORCID:000000027233577X)↗
DOE OSTI2023

Elevating zero dimensional global scaling predictions to self-consistent theory-based simulations

In this work, we have developed an innovative workflow, Stability, Transport, Equilibrium, and Pedestal (STEP)-zero-dimensional (0D), within the OMFIT integrated modeling framework. Through systematic validation against the International Tokamak Physics Activity global H-mode confinement database, we demonstrated that STEP-0D, on average, predicts the energy confinement time with a mean relative error of less than 19%. Moreover, this workflow showed promising potential in predicting plasmas for proposed fusion reactors such as the affordable, robust, compact (ARC) reactor, the European demonstration power plant (EU-DEMO), and the China fusion engineering test reactor (CFETR) indicating moderate H-factors between 0.9 and 1.2. STEP-0D allows theory-based prediction of tokamak scenarios, beginning with 0D quantities. The workflow initiates with the PRO-create module, generating physically consistent plasma profiles and equilibrium using the same 0D quantities as the IPB98(y,2) confinement scaling. This sets the starting point for the STEP module, which further iterates between theory-based physics models of equilibrium, core transport, and pedestal to yield a self-consistent solution. Given these attributes, STEP-0D not only improves the accuracy of predicting plasma performance but also provides a path toward a novel fusion power plant design workflow. When integrated with engineering and costing models within an optimization, this new approach could eliminate the iterative reconciliation between plasma models of varying fidelity. This potential for a more efficient design process underpins STEP-0D's significant contribution to future fusion power plant development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm

A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions, i.e., the free energy, internal energy, and entropy. The theory is diagrammatically size-consistent at any order, as ensured by the linked-diagram theorem proved in this study, and, thus, applicable to molecular gases and solids on an equal footing. It is also a basis-set-free formalism, just like its underlying Bose–Einstein theory, capable of summing anharmonic effects over an infinite number of states analytically. It is formulated by the Rayleigh–Schrödinger-style recursions, generating sum-over-states formulas for the perturbation series, which unambiguously converges at the finite-temperature vibrational full-configuration-interaction limits. Two strategies are introduced to reduce these sum-over-states formulas into compact sum-over-modes analytical formulas. One is a purely algebraic method that factorizes each many-mode thermal average into a product of one-mode thermal averages, which are then evaluated by the thermal Born–Huang rules. Canonical forms of these rules are proposed, dramatically expediting the reduction process. The other is finite-temperature normal-ordered second quantization, which is fully developed in this study, including a proof of thermal Wick’s theorem and the derivation of a normal-ordered vibrational Hamiltonian at finite temperature. The latter naturally defines a finite-temperature extension of size-extensive vibrational self-consistent field theory. These reduced formulas can be represented graphically as Feynman diagrams with resolvent lines, which include anomalous and renormalization diagrams. Two order-by-order and one general-order algorithms of computing these perturbation corrections are implemented and applied up to the eighth order. The results show no signs of Kohn–Luttinger-type nonconvergence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Self-consistent dispersal puts tight constraints on the spatiotemporal organization of species-rich metacommunities

Dispersal can be critical to the maintenance of ecosystems as it allows local communities to be recolonized after extinction. However, it remains unclear whether the extinction-mitigating effect of dispersal persists when the number of competing species is large. Based on a spatially explicit mathematical description of metacommunities, we show that when many species coexist, each species operates near its extinction threshold, barely surviving due to dispersal. This has general consequences for spatiotemporal abundance patterns. For short-range dispersal, species organize into fractal spatiotemporal extinction patterns characteristic of a directed percolation phase transition. As species approach their extinction threshold, biodiversity is very sensitive to perturbation, suggesting that dispersal within a metacommunity puts tight constraints on the robustness and evolution of species-rich metacommunities. Biodiversity is often attributed to a dynamic equilibrium between the immigration and extinction of species. This equilibrium forms a common basis for studying ecosystem assembly from a static reservoir of migrants—the mainland. Yet, natural ecosystems often consist of many coupled communities (i.e., metacommunities), and migration occurs between these communities. The pool of migrants then depends on what is sustained in the ecosystem, which, in turn, depends on the dynamic migrant pool. This chicken-and-egg problem of survival and dispersal is poorly understood in communities of many competing species, except for the neutral case—the “unified neutral theory of biodiversity.” Employing spatiotemporal simulations and mean-field analyses, we show that self-consistent dispersal puts rather tight constraints on the dynamic migration–extinction equilibrium. When the number of species is large, species are pushed to the edge of their global extinction, even when competition is weak. As a consequence, the overall diversity is highly sensitive to perturbations in demographic parameters, including growth and dispersal rates. When dispersal is short range, the resulting spatiotemporal abundance patterns follow broad scale-free distributions that correspond to a directed percolation phase transition. The qualitative agreement of our results for short-range and long-range dispersal suggests that this self-organization process is a general property of species-rich metacommunities. Our study shows that self-sustaining metacommunities are highly sensitive to environmental change and provides insights into how biodiversity can be rescued and maintained.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Measuring consistent masses for 25 Milky Way globular clusters

We present central velocity dispersions, masses, mass-to-light ratios (M/Ls ), and rotation strengths for 25 Galactic globular clusters (GCs). We derive radial velocities of 1951 stars in 12 GCs from single order spectra taken with Hectochelle on the MMT telescope. To this sample we add an analysis of available archival data of individual stars. For the full set of data we fit King models to derive consistent dynamical parameters for the clusters. We find good agreement between single-mass King models and the observed radial dispersion profiles. The large, uniform sample of dynamical masses we derive enables us to examine trends of M/L with cluster mass and metallicity. The overall values of M/L and the trends with mass and metallicity are consistent with existing measurements from a large sample of M31 clusters. This includes a clear trend of increasing M/L with cluster mass and lower than expected M/Ls for the metal-rich clusters. We find no clear trend of increasing rotation with increasing cluster metallicity suggested in previous work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10{sup 19} kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at {approx}6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that {approx}10{sup 47} molecules of SiO vapor are needed to explain an emission feature at {approx}8 {mu}m in the Spitzer IRS spectrum of HD 172555. We find that unless there are {approx}10{sup 48} atoms or 0.05 M{sub Circled-Plus} of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the {approx}8 {mu}m feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

New limits on 21 cm epoch of reionization from paper-32 consistent with an x-ray heated intergalactic medium at z = 7.7

We present new constraints on the 21 cm Epoch of Reionization (EoR) power spectrum derived from three months of observing with a 32 antenna, dual-polarization deployment of the Donald C. Backer Precision Array for Probing the Epoch of Reionization in South Africa. In this paper, we demonstrate the efficacy of the delay-spectrum approach to avoiding foregrounds, achieving over eight orders of magnitude of foreground suppression (in mK{sup 2}). Combining this approach with a procedure for removing off-diagonal covariances arising from instrumental systematics, we achieve a best 2σ upper limit of (41 mK){sup 2} for k = 0.27 h Mpc{sup –1} at z = 7.7. This limit falls within an order of magnitude of the brighter predictions of the expected 21 cm EoR signal level. Using the upper limits set by these measurements, we generate new constraints on the brightness temperature of 21 cm emission in neutral regions for various reionization models. We show that for several ionization scenarios, our measurements are inconsistent with cold reionization. That is, heating of the neutral intergalactic medium (IGM) is necessary to remain consistent with the constraints we report. Hence, we have suggestive evidence that by z = 7.7, the H I has been warmed from its cold primordial state, probably by X-rays from high-mass X-ray binaries or miniquasars. The strength of this evidence depends on the ionization state of the IGM, which we are not yet able to constrain. This result is consistent with standard predictions for how reionization might have proceeded.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Physical properties of tidal features of interacting disk galaxies: Three-dimensional self-consistent models

Using self-consistent three-dimensional (3D) N-body simulations, we investigate the physical properties of nonaxisymmetric features in a disk galaxy created by a tidal interaction with its companion. The primary galaxy consists of a stellar disk, a bulge, and a live halo, corresponding to Milky-Way-type galaxies, while the companion is represented by a halo alone. We vary the companion mass and the pericenter distance to explore situations with differing tidal strength parameterized by either the relative tidal force P or the relative imparted momentum S. We find that the formation of a tidal tail in the outer parts requires P≳0.05 or S≳0.07. A stronger interaction results in a stronger, less wound tail that forms earlier. Similarly, a stronger tidal forcing produces stronger, more loosely wound spiral arms in the inner parts. The arms are approximately logarithmic in shape, with both amplitude and pitch angle decaying with time. The derived pattern speed decreases with radius and is close to the Ω−κ/2 curve at late time, with Ω and κ denoting the angular and epicycle frequencies, respectively. This suggests that the tidally induced spiral arms are most likely kinematic density waves weakly modified by self-gravity. Compared to the razor-thin counterparts, arms in the 3D models are weaker, have a smaller pitch angle, and wind and decay more rapidly. The 3D density structure of the arms is well described by the concentrated and sinusoidal models when the arms are in the nonlinear and linear regimes, respectively. We demonstrate that dynamical friction between interacting galaxies transfers the orbital angular momentum of one galaxy to the spin angular momentum of the companion halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A superconfiguration calculation of opacity with consistent bound and continuum electron treatments using green’s functions

One of the challenges in calculating the opacity of dense plasmas is the difficulty in consistently modeling electrons bound to nuclei and those that exist within the continuum of free states in electronic structure models. We address this issue by adapting the green's function approach, originally developed for use in average atom calculations, to the determination of superconfiguration (SC) electronic structure. The spectra created using these SCs indicate that a consistent treatment of continuum electronic structure is important for phenomena involving electrons near ionization thresholds, such as the pressure ionization of bound states and the opacity due to transitions near bound-free edges. Though important for dense plasmas, the detailed incorporation of continuum electrons into structure calculations does not have significant impact on the recent discrepancies between the predicted and measured opacity of hot, dense iron (Bailey et al 2015 Nature517 56). Here we find that the inclusion of plasma effects through an ion-sphere model along with our treatment of continuum electronic states gives a description of pressure ionization in hot, dense aluminum that is in better agreement with experiment than methods that rely on perturbative descriptions of the plasma environment (Hoarty et al 2013 Phys. Rev. Lett.110 265003).

74 ATOMIC AND MOLECULAR PHYSICS↗