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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Energy Level Gradients from Surface to Bulk in Hybrid Metal-Halide Perovskite Thin Films

Variations in local strain, defect densities, and composition of hybrid metal-halide perovskites have been reported to create heterogeneous energy landscapes in thin films, which impact charge-carrier diffusion and recombination dynamics. Here, we employ one- and two-photon transient absorption spectroscopy to selectively probe the dynamics of charge carriers from surface and bulk regions of methylammonium lead bromide thin films. Differences in the transient absorption spectra indicate that an energy gradient of approximately 100 meV is formed between the higher band-gap surface and lower band-gap bulk regions. Thus, during their lifetime, photoexcited carriers move away from the surface to recombine in the bulk, where our experiments detect long-lived charge populations despite the significant band splitting that has conventionally been assumed to inhibit efficient radiative recombination. Supported by first-principles calculations, we demonstrate that bright emission can still arise from the bulk with states that occupy a wide range of momenta in the vicinity of the band extrema, which show strong dipole transitions. Our results report that photoexcitations in the hybrid perovskites avoid defect-rich surface regions, and that particularly strong emission is generated from accumulated excitation populations in the bulk. Published by the American Physical Society 2024

Bourelle, Sean A.↗
NASA NTRS1973

Thermal and suprathermal plasma densities in the outer magnetosphere

Using the low-frequency cutoff of electromagnetic noise trapped in the magnetosphere at frequencies above the local plasma frequency, it is now possible to make very accurate, + or - 1%, electron density measurements in the low density region between the magnetopause and plasmapause. This technique for measuring the total plasma density was used, together with measurements of the suprathermal proton intensities with the LEPEDEA instrumentation on the IMP-6 spacecraft, to determine the thermal proton densities in the region between the plasmapause and magnetopause. Although the thermal protons usually account for a significant fraction, approximately 50%, of the total proton density in this region, in some cases, particularly at the larger radial distances the density of the thermal protons sometimes drops to a very small fraction, 5%, of the total density and nearly all of the plasma consists of suprathermal particles.

Gurnett, D. A.↗
NASA NTRS1974

Model atmospheres for cool stars

This report contains an extensive series of model atmospheres for cool stars having a wide range in chemical composition. Model atmospheres (temperature, pressure, density, etc.) are tabulated, along with emergent energy flux distributions, limb darkening, and information on convection for selected models. The models are calculated under the usual assumptions of hydrostatic equilibrium, constancy of total energy flux (including transport both by radiation and convection) and local thermodynamic equilibrium. Some molecular and atomic line opacity is accounted for as a straight mean. While cool star atmospheres are regimes of complicated physical conditions, and these atmospheres are necessarily approximate, they should be useful for a number of kinds of spectral and atmospheric analysis.

Johnson, H. R.↗
NASA NTRS1994

Ionospheric footprint of magnetosheathlike particle precipitation observed by an incoherent scatter radar

We have examined Sondrestrom incoherent scatter radar observations of ionospheric plasma density and temperature distributions and measurements of F region ion drifts that were made during a prenoon pass of the Defense Meteorological Satellite Program (DMSP)-F7 satellite through the radar field of view. The spacecraft traversed a region of intense electron precipitation with a characteristic energy below approximately 200 eV. Particles with such low characteristic energies are believed to be directly or indirectly of magnetosheath origin. The precipitation region had a width about 2 deg invariant latitude and covered the low-latitude boundary layer (LLBL), the cusp, and the equatorward section of the plasma mantle (PM). The corotating radar observed a patch of enhanced electron density and elevated electron temperature in the F2 region between about 10.5 and 12 magnetic local time in the same invariant latitude range where DMSP-F7 detected the soft-electron flux. The ion drift pattern, also obtained by radar, shows that it is unlikely that the plasma patch was produced by solar radiation and advected into the radar field of view. We suggest that the radar observed modifications of the ionospheric plasma distribution, which resulted from direct entry of magnetosheath electrons into the magnetosphere and down to ionospheric altitudes. Model calculations of the ionospheric response to the observed electron precipitation support our interpretation. The spectral characteristics of the electron flux in the LLBL, cusp, and equatorward section of the PM were in this case too similar to allow to distinguish between them by using incoherent scatter radar measurements only.

Watermann, Jurgen↗
NASA NTRS1998

The Paradox of Filamented Coronal Hole Flow but Uniform High Speed Wind

Plumes and rays in coronal holes are nearly radially aligned density striations that follow the ambient magnetic field. They have long been known, but have gained new interest with growing awareness that coronal hole flow is inherently filamentary. In retrospect, filamentary flow should have been no surprise. This is because,Beta much less than 1 in coronal holes inside approximately 10 Solar radius, allowing the flow to be filamentary down to the smallest scale of photospheric magnetic activity. While the magnetic field itself is locally smooth across any height above ca. 50,000 km, SOHO/MDI has shown that the photospheric magnetic field is a complex array of rapidly evolving small bipoles that are constantly emerging, evolving, and cancelling. The resulting activity is manifested in microflares, concentrated in the magnetic network, that produce Impulsive injections at the footpoints of coronal field lines. The uneven distribution of this activity in space and time is the source of coronal hole filamentation. What is surprising is that the radial flow speed also exhibits filamentary structure. It is not well described as smooth, spherically symmetric, diverging flow, but instead ranges from 300 to over 1000 km/s at 5.5 Solar radius among field-aligned filaments like those seen in plumes and rays [Feldman et al., JGR, Dec. 1997]. This is completely unlike the constant high speed solar wind reported beyond 0.3 AU. Consequently, plumes and filamentary structure must be strongly mixed, and the mixing must be far along by 0.3 AU to be consistent with Helios observations. The paradox is what causes the mixing? Existing models of coronal heating and solar wind acceleration hardly address this issue. One possibility we are investigating is the MHD Kelvin-Helmholtz instability, to which the shear between plumes and interplume corona is expected to become unstable at 5-10 Solar radius. This instability can be simulated and followed far into the nonlinear regime and may lead to Alfvenic fluctuations like those seen at 1 AU.

Suess, Steven T.↗
NASA NTRS1995

Filtering Image Records Using Wavelets and the Zakai Equation

Consider the problem of detecting and localizing a faint object moving In an "essentially stationary" background, using a sequence of two-dimensional low-SNR images of the scene. A natural approach consists of "digitizing" each snapshot into a discrete set of observations, sufficiently (perhaps not exactly) matched to the object In question, then tracking the object using an appropriate stochastic filter. The tracking would be expected to make up for the low signal-to-noise ratio, this allowing one to "coherently" process successive images in order to beat down the noise and localize the object. Thus, "tracking" here does not refer to the usual notion of detecting then tracking: rather, we track in order to detect The problem then becomes one of choosing the appropriate image representation as well as the optimal (and necessarily nonlinear filter. We propose exact and approximate solutions using wavelets and the Zakai equation. The smoothness of the wavelets used is required in the derivation of the evolution equation for the conditional density giving the filter, and their orthogonality makes it possible to carry out actual computations of the Ito- and change-of-gauge-terms in the algorithm effectively.

Haddad, Ziad S.↗
DOE OSTI2024

Damage evolution and ductile fracture of commercially-pure titanium sheets subjected to simple tension and cyclic bending under tension

This paper describes a study into the evolution of damage in commercial-purity titanium (CP–Ti) sheets subjected to cyclic bending under tension (CBT) and uniaxial tension (simple tension, ST). Sections were taken from sheets that were strained to various levels under both methods and were imaged using X-ray computed tomography (XCT) to reveal insights into the size, density, and distribution of microvoids in the sheets. Digital image correlation (DIC) was also used to observe the surface strain of CBT and ST sheets during testing. These results showed that elongation to failure (ETF) for CBT deformation is about 2.5× higher than for ST, local longitudinal strains in the bulk of the CBT sample are around 1.3× higher than the peak strain in the ST necked region, and 1.7× higher in the localized region of CBT failure. It was found that the volume-density of voids in both sheets followed a similar exponential increase with strain, reaching nearly 45× higher in the CBT than the ST sheets before the onset of failure, mainly due to the higher strain levels achieved. A higher volume density of voids developed in the center of sheets at high levels of strain, for both processes, with the density in the sheet center becoming approximately double that found near the edges. Scanning electron microscopy (SEM) was used to examine the fracture surface of CBT and ST sheets after failure. The observations are presented and discussed highlighting the CBT process as effective to delay ductile fracture of the CP-Ti sheets.

Commercially pure titanium↗
DOE OSTI2024

Bond length alternation of π -conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller–Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Chemistry↗
NASA NTRS2001

Electromagnetic Ion Cyclotron Waves in the High Altitude Cusp: Polar Observations

High-resolution magnetic field data from the Polar Magnetic Field Experiment (MFE) show that narrow band waves at frequencies approximately 0.2 to 3 Hz are a permanent feature in the vicinity of the polar cusp. The waves have been found in the magnetosphere adjacent to the cusp (both poleward and equatorward of the cusp) and in the cusp itself. The occurrence of waves is coincident with depression of magnetic field strength associated with enhanced plasma density, indicating the entry of magnetosheath plasma into the cusp region. The wave frequencies are generally scaled by the local proton cyclotron frequency, and vary between 0.2 and 1.7 times local proton cyclotron frequency. This suggests that the waves are generated in the cusp region by the precipitating magnetosheath plasma. The properties of the waves are highly variable. The waves exhibit both lefthanded and right-handed polarization in the spacecraft frame. The propagation angles vary from nearly parallel to nearly perpendicular to the magnetic field. We find no correlation among wave frequency, propagation angle and polarization. Combined magnetic field and electric field data for the waves indicate that the energy flux of the waves is guided by the background magnetic field and points downward toward the ionosphere.

Le, Guan↗
NASA NTRS2001

Directly Driven Ion Outflow

We examine ionospheric outflows in the high altitude magnetospheric polar cap during the POLAR satellite's apogee on April 19, 1996 using the Thermal Ion Dynamics Experiment (TIDE) instrument. The elevated levels of O(+) observed in this pass may be due to the geophysical conditions during and prior to the apogee pass. In addition to the high abundance of O(+) relative to H(+), several other aspects of this data are noteworthy. We observe relationships between the density, velocity, and temperature which appear to be associated with perpendicular heating and the mirror force, rather than adiabatic expansion. The H(+) outflow is at a fairly constant flux which is consistent with being source limited by charge exchange at lower altitudes. Local centrifugal acceleration in the polar cap is found to be insufficient to account for the main variations we observe in the outflow velocity. The solar wind speed is high during this pass approximately 700 kilometers per second, and there are Alfve'n waves present in the solar wind such that the solar wind speed and IMF Bx are correlated. In this pass both the H(+) and O(+) outflow velocities correlate with both the solar wind speed and IMF fluctuations. Polar cap magnetometer and Hydra electron data show the same long period wave structure as found in the solar wind and polar cap ion outflow. In addition, the polar cap Poynting flux along the magnetic field direction correlates well with the H(+) temperature (R=0.84). We conclude that the solar wind can drive polar cap ion outflow particularly during polar squalls by setting up a parallel drop that is tens of eV which then causes the ion outflow velocity of O(+) and H(+), the electrons, and magnetic perturbations to vary in a similar fashion.

Elliott, H. A.↗
NASA NTRS2008

Comparative In Situ Measurements of Plasma Instabilities in the Equatorial and Auroral Electrojets

This presentation provides a comparison of in situ measurements of plasma instabilities gathered by rocket-borne probes in the equatorial and auroral electrojets. Specifically, using detailed measurements of the DC electric fields, current density, and plasma number density within the unstable daytime equatorial electrojet from Brazil (Guara Campaign) and in the auroral electrojet from Sweden (ERRIS Campaign), we present comparative observations and general conclusions regarding the observed physical properties of Farley-Buneman two-stream waves and large scale, gradient drift waves. The two stream observations reveal coherent-like waves propagating near the E x B direction but at reduced speeds (nearer to the presumed acoustic velocity) with wavelengths of approximately 5-10m in both the equatorial and auroral electrojet, as measured using the spaced-receiver technique. The auroral electrojet data generally shows extensions to shorter wavelengths, in concert with the fact that these waves are driven harder. With respect to gradient-drift driven waves, observations of this instability are much more pronounced in the equatorial electrojet, given the more favorable geometry for growth provided by the vertical gradient and horizontal magnetic field lines. We present new analysis of Guara rocket observations of electric field and plasma density data that reveal considerable structuring in the middle and lower portion of the electrojet (90-105 km) where the ambient plasma density gradient is unstable. Although the electric field amplitudes are largest (approximately 10-15 mV/m) in the zonal direction, considerable structure (approximately 5-10 mV/m) is also observed in the vertical electric field component as well, implying that the dominant large scale waves involve significant vertical interaction and coupling within the narrow altitude range where they are observed. Furthermore, a detailed examination of the phase of the waveforms show that on some, but not all occasions, locally enhanced eastward fields are associated with locally enhanced upwards (polarization) electric fields. The measurements are discussed in terms of theories involving the non-linear evolution and structuring of plasma waves.

Pfaff, Robert F.↗
DOE OSTI2022

FSISPH: An SPH formulation for impacts between dissimilar materials

Here, we present an SPH formulation with several new features designed to better model the fully-compressible interaction of dissimilar materials. We developed the new method to simulate the atmospheric entry and break-up of small celestial bodies in planetary atmospheres. The formulation uses a unity-based, density-energy discretization of the hydrodynamic conservation laws with linear-corrected kernel gradients. To account for variations in compressibility, we use an HLLC approximate Riemann solver to adjust the velocity gradient at material interfaces. To handle large transverse velocity discontinuities, we introduce a simple slip interface model that limits the artificial viscosity at material interfaces. Diffusion is optionally applied through the velocity gradient and this allows the density and specific thermal energy to evolve in a manner more consistent with the first law of thermodynamics in comparison to other more direct diffusion schemes. We also introduce a material-local second-order artificial conduction scheme used to smooth the specific thermal energy field. Material damage fits neatly under this framework by treating the damage front as a material interface. The method has been implemented as a solver, FSISPH, within the code, Spheral++, and is publicly available on github. We test our new solver on a number of classic shock, mixing, and multi-material problem. The components we outline can significantly improve accuracy of SPH for problems with sharp contact discontinuities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Mott vs Kondo: Influence of various density functional based methods on the Ce isostructural phase transition mechanism

The cerium iso-structural phase transition (γ–α) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio and first principles methods. However, previous works have shown various methods to be successful in predicting at least some of the physics of the γ to α phase transition. Therefore, here, we perform a broad survey of density functional based methods across three levels of theory and types of functions [GGA (generalized gradient approximation), MetaGGA, and hybrid functionals] and compare the results, focusing on hydrostatic compression across the phase boundary at zero kelvin. For the methods that best reproduce experimental results, we directly probe the predicted mechanisms and frame the results in the Mott/Kondo debate, assessing how the underlying methods and assumptions of different functionals can assess the physical drivers in the phase transition, providing insight into the governing processes of this unique phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Autoregressive Neural Network for Simulating Open Quantum Systems via a Probabilistic Formulation

The theory of open quantum systems lays the foundation for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this Letter, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure, we compactly represent quantum states with autoregressive neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of string states to partially restore the symmetry of the autoregressive neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one-dimensional and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo method to sample restricted Boltzmann machines. Our Letter provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Radial diffusion in the Uranian radiatian belts - Inferences from satellite absorption loss models

Low-energy charged particle (LECP) phase space density profiles available from the Voyager/1986 Uranus encounter are analyzed, using solutions of the time-averaged radial diffusion equation for charged particle transport in a dipolar planetary magnetic field. Profiles for lower-energy protons and electrons are first analyzed to infer radial diffusion rate as a function of L, assuming that satellite absorption is the dominant loss process and local sources for these particles are negligible. Satellite macrosignatures present in the experimentally derived profiles are approximately reproduced in several cases, lending credence to the loss model and indicating that magnetospheric distributed losses are not as rapid as satellite absorption near the minimum satellite L shells for the particles. Diffusion rates and L dependences are found to be similar to those previously inferred in the inner Jovian magnetosphere (Thomsen et al., 1977) and for the inner Saturnian magnetosphere (Hood, 1985). Profiles for higher energy electrons and protons are also analyzed using solutions that allow for the existence of significant particle sources as well as sinks. Possible implications for radial diffusion mechanisms in the Uranian radiation belts are discussed.

Hood, L. L.↗
NASA NTRS2000

FUSE Observations of O VI Absorption in the Local Interstellar Medium

We report the results of an initial Far Ultraviolet Spectroscopic Explorer (FUSE) survey of O VI Lambda 1032 absorption along the lines of sight to eleven nearby white dwarfs, ten of which are within the Local Bubble (LB; d < or approximately equal 100 pc). A goal of this survey is to investigate the possible formation of O VI in the conductive interfaces between cool (about 10(exp 4) K) clouds immersed in the presumably hot (10(exp 6) K) gas within the LB. This mechanism is often invoked to explain the widespread presence of 0 VI throughout the Galactic disk. We find no 0 VI absorption toward two stars, and the column densities along three additional sight lines are quite low; N(O VI) about 5 x 10(exp 13)/sq cm. In several directions, we observe rather broad, shallow absorption with N(O VI) about 1 - 2 x 10(exp 13)/sq cm. Models of conductive interfaces predict narrow profiles with N(OVI) > or about equal to 10(exp 13)/sq cm per interface, in the absence of a significant transverse magnetic field. Hence, our observations of weak 0 VI absorption indicate that conduction is being quenched, possibly by non-radial magnetic fields. Alternatively, the gas within the LB may not be hot. Breitschwerdt & Schmutzler have proposed a model for the LB in which an explosive event within a dense cloud created rapid expansion and adiabatic cooling, resulting in a cavity containing gas with a kinetic temperature of T about 50,000 K, but with an ionization state characteristic of much hotter gas. This model has a number of attractive features, but appears to predict significantly more O VI than we observe.

Oegerle, W. R.↗
DOE OSTI2024

Electronic Structure of Excitons in Hematite Fe 2 O 3

We present a computational study of the electronic structure of excitons in hematite Fe 2 O 3 using density functional theory (DFT) and time-dependent DFT theory. Excitons resulting from solar light absorption are precursors to photogenerated charge carriers, which are the active species in solar-to-fuel redox conversions. Upon vertical excitation, the lowest energy exciton is found to have a multideterminantal wave function, describing an electron excited from O 2p states to Fe 3d states of the nearest basal plane, possibly supporting a recent XUV-derived exciton structure with a radius of a single Fe–O bond. Subsequently, the exciton self-traps into stable electron–hole pair structures whose wave functions are well-approximated by single excitations conveniently labeled “HOMO–LUMO”. Self-trapping yields electron–hole pair structures whereby the electron state (electron polaron-like) is separated from the hole state (hole polaron-like) by 3, 5, 7, 9, ... basal planes in structures referred to as Exc-3, Exc-5, Exc-7, Exc-9, ... The natural transition orbitals (electron–hole states) exhibit a strong “localized” character. The hole state is best described as a (FeO 6 ) + octahedral moiety carrying ~0.65 h + charge, and overall ~70% of the hole is assigned to O 2p atomic states, mostly on the four (4) equatorial O atoms of the moiety. The electron state is best described as a (FeFe) – moiety carrying ~0.80 e – charge in Fe 3d atomic states. The lattice distortions around the hole site exhibit Fe–O bond shortening due to the removal of electron density from an orbital state with O–Fe–O antibonding character. The electron site shows Fe–Fe distance shortening due to excess electron density added to an orbital state with in-phase Fe–Fe interactions. Furthermore, these excitonic structures with increasing electron–hole separation can be viewed as the onset of exciton separation into isolated electrons and hole polarons.

36 MATERIALS SCIENCE↗
DOE OSTI2023

pyGWBSE: a high throughput workflow package for GW-BSE calculations

Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. py GWBSE package achieves complete automation of the entire multi-step GW-BSE computation, including the convergence tests of several parameters that are crucial for the accuracy of these calculations. py GWBSE is integrated with Wannier90 , to generate QP bandstructures, interpolated using the maximally-localized wannier functions. py GWBSE also enables the automated creation of databases of metadata and data, including QP and excitonic properties, which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors, electronics, photovoltaics, and photocatalysis.

36 MATERIALS SCIENCE↗