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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗
DOE OSTI2024

The STAG code: A fully relativistic super transition array calculation using Green’s functions

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic effects are important in both the electronic structure and the details of opacity spectra. We extend our previously described superconfiguration and super transition array capabilities (Gill et al., 2023) to include a fully relativistic formalism. Further, the use of hybrid bound-continuum supershells in our superconfigurations demonstrates the importance of a consistent treatment of bound and continuum electrons in dense plasma opacities, and we expand the discussion of these consequences to include issues associated with equation of state and electron correlations between bound and continuum electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Atomic scale investigations of the gate controlled tunneling effect in graphyne nanoribbon

Configuration and transport properties of zigzag graphyne nanoribbon (n = 2) are investigated by means of the first-principles calculations and non-equilibrium Green's function in this work. We demonstrated the controllability of the graphyne's conductivity by gate bias, and the tunneling behavior induced by gate and drain voltages was investigated systemically. The characteristics of I{sub d}-V{sub d}, I{sub d}-V{sub g}, as well as the evolutions of current with electron temperature elevation were explored. The device exhibits a tunneling ratio around 10{sup 3}, and the state art of tunneling operations of the tunneling field effect transistor in this split-new material was achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Fermi surface volume of interacting systems

Three Fermion sumrules for interacting systems are derived at T=0, involving the number expectation N-bar (μ), canonical chemical potentials μ(m), a logarithmic time derivative of the Greens function γ{sub k-vector σ} and the static Greens function. In essence we establish at zero temperature the sumrules linking: N-bar (μ)↔∑{sub m}Θ(μ−μ(m))↔∑{sub k-vector ,σ}Θ(γ{sub k-vector σ})↔∑{sub k-vector ,σ}Θ(G{sub σ}( k-vector ,0)). Connecting them across leads to the Luttinger and Ward sumrule, originally proved perturbatively for Fermi liquids. Our sumrules are nonperturbative in character and valid in a considerably broader setting that additionally includes non-canonical Fermions and Tomonaga–Luttinger models. Generalizations are given for singlet-paired superconductors, where one of the sumrules requires a testable assumption of particle–hole symmetry at all couplings. The sumrules are found by requiring a continuous evolution from the Fermi gas, and by assuming a monotonic increase of μ(m) with particle number m. At finite T a pseudo-Fermi surface, accessible to angle resolved photoemission, is defined using the zero crossings of the first frequency moment of a weighted spectral function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Effects of the Spin Heat Accumulation on the Heat Generation in a Quantum Dot Coupled to Leads

Heat generation by a spin-polarized current in a single-level quantum dot (QD) subjected to spin heat accumulation (SHA), which denotes the spin-dependent electron temperature, is studied by using the nonequilibrium Green’s function technique. The heat generation originates from the energy exchange between the conduction electrons and the phonon reservoir coupled to the QD. Due to the SHA, the spin-up and spin-down heat generations are opposite in sign, and each has a maximum when the QD level is aligned to the chemical potentials of the leads, where the electric current is zero. Under a magnetic field, the maxima of the spin-up and spin-down heat generations are shifted to different dot level regimes. Now total negative heat generation emerges, indicating that the electron absorbs heat from the phonon reservoir to the dot. By tuning the dot levels and the system temperature, the magnitude of the negative heat generation can be enhanced accompanied by weakened electric current, an ideal condition for the realization of nanorefrigerator.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction

We present a combined experimental and theoretical study of photoinduced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by ultraviolet-visible light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature, and monolayer thickness is analyzed within first-principles simulations employing the Hubbard nonequilibrium Green’s function diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to the characteristic behavior of dark and photoinduced currents in response to changes in bias, frequency of radiation, temperature, and thickness of molecular layer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Seebeck coefficient and thermal conductivity of doped armchair graphene nanoribbon in the presence of magnetic field

Highlights: • Theoretical calculation of Seebeck coefficient and thermal conductivity of electrons on grapheme nanoribbon. • The investigation of the effect of magnetic field and ribbon width on temperature dependence of thermoelectric properties of nanoribbon. • The study of thermopower as a function of magnetic field and temperature. - Abstract: We address the thermal conductivity and Seebeck coefficient of armchair graphene nanoribbon within tight binding model Hamiltonian in the presence of magnetic field. The possible effects of ribbon width, magnetic field chemical potential on thermoelectric properties are investigated. Green's function approach has been employed in order to calculate transport coefficients of the system. We have also found the temperature dependence of the thermal conductivity for various ribbon widths and chemical potentials. Our results show a peak appears in temperature dependence of thermal conductivity of insulator nanoribbon for low magnetic fields. Upon increasing magnetic field, thermal conductivity shows a monotonic decreasing behavior and peak disappears. Our results show the increase of chemical potential causes to decreasing behavior for thermal conductivity. Moreover we study the effects of magnetic field on temperature behavior of thermopower of insulator graphene nanoribbon in details.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point

In this study, we investigate the characteristics of the electric current in the so-called symmetric Anderson impurity model. We study the nonequilibrium model using two complementary approximate methods, the perturbative quantum master equation approach to the reduced density matrix and a self-consistent equation of motion approach to the nonequilibrium Green's function. We find that, at a particular symmetry point, an interacting Anderson impurity model recovers the same steady-state current as an equivalent noninteracting model, akin a two-band resonant level model. We show this in the Coulomb blockade regime for both high and low temperatures, where either the approximate master equation approach or the Green's function method provides accurate results for the current. We conclude that the steady-state current in the symmetric Anderson model at this regime does not encode characteristics of a many-body interacting system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Solutions of the heat conduction equation in multilayers for photothermal deflection experiments

Analytical expressions for temperature and laser beam deflection in multilayer medium is derived using Green function techniques. The approach is based on calculation of the normal component of heat fluxes across the boundaries, from which either the beam deflections or the temperature anywhere in space can be found. A general expression for the measured signals for the case of four-quadrant detection is also presented and compared with previous calculations of detector response for finite probe beams.

Mcgahan, William A.↗
NASA NTRS2013

The Scaling of Broadband Shock-Associated Noise with Increasing Temperature

A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. To isolate the relevant physics, the scaling of BBSAN peak intensity level at the sideline observer location is examined. The equivalent source within the framework of an acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green's function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for saturation of BBSAN with increasing stagnation temperature. The sources and vector Green's function have arguments involving the steady Reynolds- Averaged Navier-Stokes solution of the jet. It is proposed that saturation of BBSAN with increasing jet temperature occurs due to a balance between the amplication of the sound propagation through the shear layer and the source term scaling.

Miller, Steven A. E.↗
DOE OSTI2016

An analytical thermohydraulic model for discretely fractured geothermal reservoirs

In discretely fractured reservoirs such as those found in Enhanced/Engineered Geothermal Systems (EGS), knowledge of the fracture network is important in understanding the thermal hydraulics, i.e., how the fluid flows and the resulting temporal evolution of the subsurface temperature. Here, the purpose of this study was to develop an analytical model of the fluid flow and heat transport in a discretely fractured network that can be used for a wide range of modeling applications and serve as an alternative analysis tool to more computationally intensive numerical codes. Given the connectivity and structure of a fracture network, the flow in the system was solved using a linear system of algebraic equations for the pressure at the nodes of the network. With the flow determined, the temperature in the fracture was solved by coupling convective heat transport in the fracture with one-dimensional heat conduction perpendicular to the fracture, employing the Green’s function derived solution for a single discrete fracture. The predicted temperatures along the fracture surfaces from the analytical solution were compared to numerical simulations using the TOUGH2 reservoir code. Through two case studies, we showed the capabilities of the analytical model and explored the effect of uncertainty in the fracture apertures and network structure on thermal performance. While both sources of uncertainty independently produce large variations in production temperature, uncertainty in the network structure, whenever present, had a predominant influence on thermal performance.

58 GEOSCIENCES↗
DOE OSTI2020

Complexion dictated thermal resistance with interface density in reactive metal multilayers

Multilayers composed of aluminum (A1) and platinum (Pt) exhibit a non-monotonic trend in thermal resistance with bilayer thickness as measured by time domain thermoreflectance. The thermal resistance initially increases with reduced bilayer thickness only to reach a maximum and then decrease with further shrinking of the multilayer period. These observations are attributed to the evolving impact of an intermixed amorphous complexion approximately 10 nm in thickness, which forms at each boundary between Al- and Pt-rich layers. Scanning transmission electron microscopy combined with energy dispersive X-ray spectroscopy find that the elemental composition of the complexion varies based on bilayer periodicity as does the fraction of the multilayer composed of this interlayer. These variations in complexion mitigate boundary scattering within the multilayers as shown by electronic transport calculations employing density functional theory and non-equilibrium Green's functions on amorphous structures obtained via finite temperature molecular dynamics. The lessening of boundary scattering reduces the total resistance to thermal transport leading to the observed non-monotonic trend thereby highlighting the central role of complexion on thermal transport within reactive metal multilayers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperature dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Pairing correlations in the cuprates: A numerical study of the three-band Hubbard model

We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Green's function in the particle-particle channel to determine the transition temperature to the superconducting phase on smaller clusters. Our calculations reproduce many aspects of the cuprate phase diagram and indicate that there is an “optimal” value of the charge-transfer energy for the model where T c is largest. Finally, these results have implications for our understanding of superconductivity in both the cuprates and other doped charge-transfer insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Equivalence of Green's function and the Fourier series representation of composites with periodic microstructure

A computer program which is being developed to analyze the heterogeneous stress and strain history variation at the 'damage critical' locations of a composite structure operating at elevated temperatures is described. The theoretical foundations behind this program are described. The relationship between Fourier series and Green's function approaches is elucidated.

Walker, Kevin P.↗