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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Green's functions applied to the theory of spectroscopy

Green’s functions are a powerful analytical and computational tool for ab initio calculations of X-ray spectra. For example, Green’s functions provide an efficient means for calculations over broad energy ranges since many-body effects can be incorporated naturally in terms of the electron self-energy. Here, their role in the theory of X-ray absorption and related spectroscopies is discussed, with particular focus on many-body effects such as quasi-particle energy shifts and lifetimes, core-hole interactions and electron–phonon interactions. Additionally, the cumulant expansion for the Green’s function is reviewed and compared with the usual GW Dyson equation approach for including multielectron excitations that produce satellite features in X-ray spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach

Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present work addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, this work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT in the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier–Green’s operator associated with the Lippmann–Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes

Ionic correlations play a critical role in governing transport properties of mixed-salt aqueous electrolyte solutions, yet their quantitative characterization remains challenging, particularly for multicomponent aqueous systems. Here, we develop a general nonequilibrium molecular dynamics framework to efficiently compute Onsager transport coefficients and ionic correlations in mixed-salt aqueous solutions. Using field-driven simulations, we obtain accurate Onsager matrices for LiCl/ KCl, KCl/KBr, and LiBr/KCl electrolyte solutions with significantly reduced computational cost relative to equilibrium Green−Kubo methods. The framework enables direct assessment of how attractive cation−anion and repulsive like-ion interactions contribute to conductivity and salt diffusivity across compositions. While static ion pairing exhibits strong composition dependence, dynamic ion correlations remain nearly invariant, leading to constant deviations from Nernst−Einstein predictions. These results highlight the disconnect between static ion association and dynamic transport correlations, and they establish a transferable approach for analyzing ion transport in complex electrolyte environments relevant to separation processes and electrochemical systems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Band to band tunneling in III-V semiconductors: Implications of complex band structure, strain, orientation, and off-zone center contribution

In this paper, we use a tight binding Hamiltonian with spin orbit coupling to study the real and complex band structures of relaxed and strained GaAs. A simple d orbital on-site energy shift coupled with appropriate scaling of the off-diagonal terms is found to correctly reproduce the band-edge shifts with strain. Four different 〈100〉 strain combinations, namely, uniaxial compressive, uniaxial tensile, biaxial compressive, and biaxial tensile strain are studied, revealing rich valence band structure and strong relative orientation dependent tunneling. It is found that complex bands are unable to provide unambiguous tunneling paths away from the Brillouin zone center. Tunneling current density distribution over the Brillouin zone is computed using non-equilibrium Green's function approach elucidating a physical picture of band to band tunneling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of symmetry on electronic properties of nano devices

Nano devices are a promising candidate for new technology nowadays. Great effort has been devoted recently to understand the charge transport at the interfaces in nano junctions and the role of the symmetry in the transport properties of molecular junctions. However, these studies have been largely based on the analysis of the low-bias conductance, which does not allow elucidating the exact influence of the symmetry in both the electronic structure and transport characteristics of the interfaces. In this work we present a theoretical study of the transport properties, and how conductance changes with symmetry. Herein, we investigate a di-thiol benzene (DTB) single-molecule system in which sulphur group from the molecule are anchored to two facing gold electrodes. We have performed first principles calculations of the transport properties of these molecules using a combination of density functional theory and non-equilibrium Green’s function techniques. Our computational results show that for the asymmetric models, the onset of the larger current occurs at current and conductance in the negative bias regime than that in the positive bias regime, and with ΔL increasing the conductance peak shifts towards the lower negative bias so that the I(G)-V curves behave more asymmetric. Further with variation of electrode surface we found that coupling constant for coned shaped electrode is less as compared to 2X2, and 3X3 atom electrodes, so there will be lower potential barrier for canonical electrode in comparison to that of others.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical absorption and intrinsic recombination in relaxed and strained InAs{sub 1–x}Sb{sub x} alloys for mid-wavelength infrared application

The intrinsic carrier recombination lifetime in relaxed and strained InAs{sub 1−x}Sb{sub x} alloys is investigated using the full-band Green's function theory. By computing the phonon-perturbed electron self-energy of the system, both direct and phonon-assisted indirect Auger and radiative processes are studied as functions of antimony molar fractions, lattice temperatures and applied in-plane biaxial strains. To improve the overall accuracy of the calculation, an empirical pseudopotential band structure for the alloy is also fitted to the measured band extrema and effective masses under different biaxial strains. A set of effective screened potentials valid for all the needed antimony fractions x and biaxial strains ϵ, therefore, is obtained and applied to the calculation. The results showed reduced total Auger recombination rates and enhanced radiative recombination rates in InAsSb alloys at room temperature when a compressive strain is applied. Furthermore, the study on the widely employed mid-wavelength infrared detector material, InAs{sub 0.91}Sb{sub 0.09}, strained by an InAs substrate, demonstrated that much longer minority carrier lifetime can be achieved compared to that in the lattice-matched situation when the lattice temperature is above 200 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The influence of V-defects, leakage, and random alloy fluctuations on the carrier transport in red InGaN MQW LEDs

Red InGaN-based light-emitting diodes (LEDs) exhibit lower internal quantum efficiencies than violet, blue, and green InGaN LEDs due to a reduction in radiative recombination rates relative to non-radiative recombination rates as the Indium composition increases. Additionally, the larger polarization and band offset barriers between high indium content InGaN quantum wells and GaN quantum barriers increase the forward voltage. In blue and green LEDs, random alloy fluctuations and V-defects play a key role in reducing the forward voltage. When V-defects are present, either naturally or intentionally introduced, they create an alternative path for carrier injection into the MQWs through the V-defect sidewalls. This injection mechanism explains the turn-on voltages of green LEDs. However, in InGaN red LEDs, these two phenomena do not reduce the forward voltage as effectively as in blue and green LEDs, and consequently, the computed forward voltage remains significantly higher than the measured one. Furthermore, currents are observed at low voltages before the turn-on voltage (V<ℏω/e=2.0 V) of red LEDs. To address this, we introduce dislocation-induced tail states in the modeling, suggesting that leakage current through these states may play a significant role both below and at turn-on voltages. The simulation also indicates that leakage carriers below turn-on accumulate, partially diffuse in the QWs, screen the polarization-induced barrier in the low injection regime, and further reduce the forward voltage. Despite these beneficial effects, a drawback of dislocation-induced tail states is the enhanced nonradiative recombination in the dislocation line region. This study provides a detailed analysis of device injection physics in InGaN QW red LEDs and outlines potential optimization strategies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Examination of the sensitivity of quasifree reactions to details of the bound-state overlap functions

It is often stated that heavy-ion nucleon knockout reactions are mostly sensitive to the tails of the bound-state wave functions. In contrast, (p,2p) and (p,pn) reactions are known to access information on the full overlap functions within the nucleus. We analyze the oxygen isotopic chain and explore the differences between single-particle wave functions generated with potential models, used in the experimental analysis of knockout reactions, and ab initio computations from self-consistent Green's function theory. Contrary to common belief, we find that not only the tail of the overlap functions, but also their internal part is assessed in both reaction mechanisms, which are crucial to yield accurately determined spectroscopic information.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Partial muon capture rates in A = 3 and A = 6 nuclei with chiral effective field theory

Searches for neutrinoless-double beta decay rates are crucial in addressing questions within fundamental symmetries and neutrino physics. The rates of these decays depend not only on unknown parameters associated with neutrinos, but also on nuclear properties. In order to reliably extract information about the neutrino, one needs an accurate treatment of the complex many-body dynamics of the nucleus. Neutrinoless-double beta decays take place at momentum transfers on the order of 100 MeV/$c$ and require both nuclear electroweak vector and axial current matrix elements. Muon capture, a process in the same momentum transfer regime, has readily available experimental data to validate these currents. In this work, we present results of {\it ab initio} calculations of partial muon capture rates for $^3$He and $^6$Li nuclei using variational and Green's Function Monte Carlo computational methods. We estimate the impact of the three-nucleon interactions, the cutoffs used to regularize two-nucleon ($2N$) interactions, and the energy range of $2N$ scattering data used to fit these interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Phonon Thermal Transport in UO 2 via Self-Consistent Perturbation Theory

Computing thermal transport from first-principles in UO 2 is complicated due to the challenges associated with Mott physics. Here, we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO 2 from first principles, and we perform enhanced thermal transport computations by evaluating the phonon Green’s function via self-consistent diagrammatic perturbation theory. Our predicted phonon lifetimes at T = 600 K agree well with our inelastic neutron scattering measurements across the entire Brillouin zone, and our thermal conductivity predictions agree well with previous measurements. Finally, both the changes due to thermal expansion and self-consistent contributions are nontrivial at high temperatures, though the effects tend to cancel, and interband transitions yield a substantial contribution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO 2

This work presents the first-principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution of the Pierels-Boltzmann transport equation. We have used the non perturbative Green’s function methodology to compute the phonon- point defect scattering rates that consider the local distortion around the point defect, including the mass difference changes, interatomic force constants, and structural relaxation near the point defects. The point defects considered in this work include the vacancy of thorium ($V$ $TH$ ) and oxygen ($V$ $O$ ), substitutions of helium ($He$ $Th$ ), krypton ($Kr$ $Th$ ), zirconium ($Zr$ $Th$ ), iodine ($I$ $Th$ ) and xenon ($Xe$ $Th$ ) in the thorium site, and the three different configurations of the Schottky defects. The results of the phonon-defect scattering rate reveal that, among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter the phonon most due to the substantial changes in the force constant and structural distortions. The scattering of phonons due to the substitutional defects unveils that the zirconium atom scatters phonons the least, followed by xenon, iodine, krypton, and helium. This is contrary to the intuition that the scattering strength follows $He$ $Th$ > $Kr$ $Th$ > $Zr$ $Th$ > $I$ $Th$ > $Xe$ $Th$ based on the mass difference. This striking difference in the zirconium phonon scattering is due to the local chemical environment changes. Zirconium is an electropositive element with valency similar to thorium and, therefore, can bond with the oxygen atoms, thus creating less force constant variance compared to iodine, an electronegative element noble gas helium, xenon, and krypton. In conclusion, these results can serve as the benchmark for the analytical models and help the engineering-scale modeling effort for nuclear design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Simulation of enhanced light extraction from periodic, disordered, and quasi-periodic OLED structures

Here we have developed a rigorous scattering matrix theory of light emission from periodically structured media using a Green’s function approach. We computationally simulate the spectral power inside the structure, incorporating Purcell factor enhancements, and find internal waveguiding modes and plasmonic losses. We simulate the light-outcoupling factor η out and describe how corrugations and structured media can enhance η out . We have extended our framework to describe non-periodic disordered arrays as well as aperiodic quasi-crystalline arrays. Flat organic light-emitting diodes (OLEDs) have low outcoupling with η out ~20% since most of the light is trapped in waveguided modes in higher index layers or lost to plasmonic excitations at the metal cathode. Periodically corrugated OLEDs can achieve highly enhanced η out ~65%-70% for pitch values between 1000 and 2000 nm, representing an enhancement factor >3 over planar structures. Periodic corrugations strongly diffract trapped waveguided and plasmonic modes to the emissive air cone. Disordered templates also can cause significant enhanced outcoupling with η out ~50%-55% for smaller nearest-neighbor separations of 300–400 nm. Quasi-crystalline tilings can also lead to enhancements of η out ~50%-55%. This framework can be utilized to design novel structured media that can generate high light extraction.

42 ENGINEERING↗
DOE OSTI2017

Perturbation of a Schwarzschild Black Hole Due to a Rotating Thin Disk

Will, in 1974, treated the perturbation of a Schwarzschild black hole due to a slowly rotating, light, concentric thin ring by solving the perturbation equations in terms of a multipole expansion of the mass-and-rotation perturbation series. In the Schwarzschild background, his approach can be generalized to perturbation by a thin disk (which is more relevant astrophysically), but, due to rather bad convergence properties, the resulting expansions are not suitable for specific (numerical) computations. However, we show that Green’s functions, represented by Will’s result, can be expressed in closed form (without multipole expansion), which is more useful. In particular, they can be integrated out over the source (a thin disk in our case) to yield good converging series both for the gravitational potential and for the dragging angular velocity. The procedure is demonstrated, in the first perturbation order, on the simplest case of a constant-density disk, including the physical interpretation of the results in terms of a one-component perfect fluid or a two-component dust in a circular orbit about the central black hole. Free parameters are chosen in such a way that the resulting black hole has zero angular momentum but non-zero angular velocity, as it is just carried along by the dragging effect of the disk.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Soil, water, and vegetation conditions in South Texas

The author has identified the following significant results. Reflectance measurements with a field spectroradiometer on nine dates (between December 9 and April 8) during the growing season of two wheat varieties, Milam and Penjamo, showed that the reflectance curves had the characteristic shape of vegetated surfaces by 4 weeks after the emergence. Green light (0.55 micron) reflectance was maximal and between water absorption bands (1.65 and 2.2 microns) reflectance was minimal when green vegetation development was greatest. Computer classification was accomplished for 81,000 hectare coastal rangeland area for October 13 and December 10, 1975, overpass dates. A hard freeze occurred between these two dates and many of the deciduous woody species defoliated so that more light penetrated to the herbaceous understory in December than in October.

Wiegand, C. L.↗
NASA NTRS1978

Custom blending of lamp phosphors

Spectral output of fluorescent lamps can be precisely adjusted by using computer-assisted analysis for custom blending lamp phosphors. With technique, spectrum of main bank of lamps is measured and stored in computer memory along with emission characteristics of commonly available phosphors. Computer then calculates ratio of green and blue intensities for each phosphor according to manufacturer's specifications and plots them as coordinates on graph. Same ratios are calculated for measured spectrum. Once proper mix is determined, it is applied as coating to fluorescent tubing.

Klemm, R. E.↗
NASA NTRS1994

Coastal zone color scanner 'system calibration': A retrospective examination

During its lifetime the Coastal Zone Color Scanner (CZCS) produced approximately 66,000 images. These have been placed in an archive of 'raw' radiance (sensor counts) in a subsampled format that is easily accessible. They have also been processed to form global fields, at reduced resolution, of normalized water-leaving radiance, phytoplankton pigments, and diffuse attenuation coefficient. Using this archive, we have tried to characterize some aspects of the 'system calibration' for the 8-year lifetime of CZCS. Specifically, we have assumed that the sensitivity of the red band decayed in a simple manner similar to the well-known long-term degradation of the shorter-wavelength bands, and we examined the sensitivity of the green and yellow bands by computing the globally averaged water-leaving radiance, over 10-day periods, for all of the imagery. The results provided evidence that in addition to the long-term degradation, short-term (2 weeks to 1 month) variations in the radiometric sensitivity of these bands started in early fall 1981 and continued for the rest of the mission. In contrast, the data suggested the absence of such variations prior to August 1981. It is reasonable to believe that the sensitivity of the blue (and probably the red) band underwent such variations as well; however our methodology cannot be used to study the other bands. Thus, after these fluctuations began, the actual values of CZCS - estimated pigment concentrations at a given location should be viewed with skepticism; however, the global patterns of derived pigment concentrations should be valid. Had an extensive set of surface measurements of water-leaving radiance, e.r., from moored buoyes or drifters, had been available during the CZCS mission, these fluctuations could have been removed from the data set, and this would have greatly increased its value. The lessons learned from CZCS that is, the requirement of good radiometric calibration and stability and the necessity of 'sea truth' stations to monitor the performance of the system (sensor plus algorithms), are being applied to the sea-viewing wide-field-of-view senso (Sea WiFS) scheduled for launch in August 1993.

Evans, Robert H.↗
DOE OSTI2015

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗