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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural Evolution and Photoluminescence Quenching across the FASnI 3– x Br x ( x = 0–3) Perovskites

One of the primary methods for band gap tuning in metal halide perovskites has been halide (I/Br) mixing. Despite widespread usage of this type of chemical substitution in perovskite photovoltaics, there is still little understanding of the structural impacts of halide alloying, with the assumption being the formation of ideal solid solutions. The FASnI 3–x Br x (x = 0–3) family of compounds provides the first example where the assumption breaks down, as the composition space is broken into two unique regimes (x = 0–2.9; x = 2.9–3) based on their average structure with the former having a 3D and the latter having an extended 3D (pseudo 0D) structure. Pair distribution function (PDF) analyses further suggest a dynamic 5s 2 lone pair expression resulting in increasing levels of off-centering of the central Sn as the Br concentration is increased. These antiferroelectric distortions indicate that even the x = 0–2.9 phase space behaves as a nonideal solid-solution on a more local scale. Solid-state NMR confirms the difference in local structure yielding greater insight into the chemical nature and local distributions of the FA + cation. In contrast to the FAPbI 3–x Br x series, a drastic photoluminescence (PL) quenching is observed with x ≥ 1.9 compounds having no observable PL. In conclusion, our detailed studies attribute this quenching to structural transitions induced by the distortions of the [SnBr 6 ] octahedra in response to stereochemically expressed lone pairs of electrons. This is confirmed through density functional theory, having a direct impact on the electronic structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Probing the Local Site Disorder and Distortion in Pyrochlore High-Entropy Oxides

High-entropy oxides (HEOs) have attracted great interest in diverse fields because of their inherent opportunities to tailor and combine materials functionalities. The control of local order/disorder in the class is by extension a grand challenge toward realizing their vast potential. In this paper, we report the first examples of pyrochlore HEOs with five M-site cations, for Nd 2 M 2 O 7 , in which the local structure has been investigated by neutron diffraction and pair distribution function (PDF) analysis. The average structure of the pyrochlores is found to be orthorhombic Imma, in agreement with radius-ratio rules governing the structural archetype. The computed PDFs from density functional theory relaxed special quasirandom structure models are compared with real space PDFs in this work to evaluate M-site order/disorder. Reverse Monte Carlo combined with ab initio molecular dynamics and Metropolis Monte Carlo simulations demonstrates that Nd 2 (Ta 0.2 Sc 0.2 Sn 0.2 Hf 0.2 Zr 0.2 ) 2 O 7 is synthesized with its M-site local to nanoscale order highly randomized/disordered, while Nd 2 (Ti 0.2 Nb 0.2 Sn 0.2 Hf 0.2 Zr 0.2 ) 2 O 7+x exhibits a strong distortion of the TiO 6 octahedron and small degree of Ti chemical short-range order (SRO) on the subnanometer scale. Calculations suggest that this may be intrinsic, energetically favored SRO rather than due to sample processing. These results offer an important demonstration that the engineered variation of participating ions in HEOs, even among those with very similar radii, provides richly diverse opportunities to control local order/disorder motifs—and therefore materials properties for future designs. This work also hints at the exquisite level of detail that may be needed in computational and experimental data analysis to guide structure–property tuning in the emerging HEO materials class.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

The "Puck" Energetic Charged Particle Detector: Design, Heritage, and Advancements

Energetic charged particle detectors characterize a portion of the plasma distribution function that plays critical roles in some physical processes, from carrying the currents in planetary ring currents to weathering the surfaces of planetary objects. For several low-resource missions in the past, the need was recognized for a low-resource but highly capable, mass-species-discriminating energetic particle sensor that could also obtain angular distributions without motors or mechanical articulation. This need led to the development of a compact Energetic Particle Detector (EPD), known as the "Puck" EPD (short for hockey puck), that is capable of determining the flux, angular distribution, and composition of incident ions between an energy range of approximately 10 kiloelectronvolts to several megaelectronvolts. This sensor makes simultaneous angular measurements of electron fluxes from the tens of kiloelectronvolts to about 1 megaelectronvolt. The same measurements can be extended down to approximately 1 kiloelectronvolt per nucleon,with some composition ambiguity. These sensors have a proven flight heritage record that includes missions such as MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) and New Horizons, with multiple sensors on each of Juno, Van Allen Probes, and Magnetospheric Multiscale. In this review paper we discuss the Puck EPD design, its heritage, unexpected results from these past missions and future advancements. We also discuss high-voltage anomalies that are thought to be associated with the use of curved foils, which is a new foil manufacturing processes utilized on recent Puck EPD designs. Finally, we discuss the important role Puck EPDs can potentially play in upcoming missions.

Clark, G.↗
NASA NTRS2020

Determination of the NOAA-20 VIIRS screen transmittance functions with both the yaw maneuver and regular on-orbit calibration data

The Visible Infrared Imaging Radiometer Suite (VIIRS) aboard theNOAA-20 satellite regularly performs on-orbit radiometric calibration of its reflective solar bands (RSBs) through observations of an onboard sunlit solar diffuser (SD). The incident sunlight passes through an attenuation screen (the SD screen) and then scatters off the SD to provide a radiance source for the calibration. The on-orbit change of the SD’s bidirectional reflectance distribution function (BRDF), referred to as the H-factor, is determined by an onboard solar diffuser stability monitor (SDSM) whose eight detectors alternately observe the Sun through another attenuation screen (the SDSM screen) and the sunlit SD. The products of the SD screen transmittance and the BRDF at the mission start for both the SDSM and RSBs and the SDSM screen effective transmittance were measured prelaunch. Large unrealistic undulations in the retrieved H-factor were seen when using the prelaunch screen functions. To improve the accuracy of the retrieved H-factor, shortly after the satellite launch, 15 yaw maneuvers were performed to further characterize the screens. Although significantly improved, the H-factor derived using the screen functions determined fromthe yaw maneuver data still has large unrealistic undulations, revealing that the solar azimuth angular step size of the yaw maneuvers is too large. In this paper,we add high-quality regular on-orbitSDcalibration data to the yaw maneuver data to further improve the relative product of the SD screen effective transmittance and the BRDF at the mission start for the SDSM and the SDSM screen relative effective transmittance. The H-factor time series derived from the newly determined screen transmittance functions is much smoother than that derived from using only the yaw maneuver data and thus considerably improves the radiometric calibration accuracy.

Ning Lei↗
DOE OSTI2026

QCD+QED PDF implications for the Higgs sector

In this work, we examine the implications of electroweak corrections beyond leading order for processes of special interest in the Higgs sector. We especially explore the role of these corrections given the introduction of an explicit parton distribution function (PDF) for the photon in the proton, an object which emerges necessarily in global PDF fits which include QED effects (i.e., ‘QCD+QED PDFs’). We concentrate on several representative cases, including total Higgs-production cross sections through gluon fusion, gg → H, vector-boson fusion (VBFH), and associated production, pp → V H; we also examine differential distributions, taking a representative Higgs-strahlung process, pp → W + H. We find that the recently developed LUX formalism for the photon PDF significantly stabilizes the PDF dependence of both QED-PDF and electroweak corrections in the Higgs sector, while leaving overall ~ 3–4% cross-section-level variations, depending on the chosen QCD+QED PDF. We illustrate this QCD+QED PDF dependence by exploring predictions based upon recent analyses of the CTEQ-TEA, MSHT, and NNPDF analysis groups, fitted either at NNLO or approximate N3LO in QCD.

Higgs production↗
DOE OSTI2023

LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Here, we introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion. These functionalities are demonstrated for different interatomic potentials and DFT calculations in Al.

36 MATERIALS SCIENCE↗
DOE OSTI2022

LAVA

We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion.

Dang, Khanh↗
NASA NTRS1987

The influence of strong hydromagnetic turbulence on newborn cometary ions

By means of a test particle model, the time evolution of the velocity distribution function of newborn cometary ions in the presence of strong hydromagnetic turbulence is studied. The test particle model employs a realistic spectrum of hydromagnetic turbulence corresponding to the observations of the International Cometary Explorer spacecraft at Comet Giacobini-Zinner. It is found that pitch-angle scattering processes can rapidly result in the formation of the shell distribution which has been observed near Comets Giacobini-Zinner and Halley. The model also indicates that radial diffusion in velocity space develops on a much longer time scale.

Price, C. P.↗
DOE OSTI2021

Structure of ice confined in silica nanopores

Observed anomalous thermodynamic properties of confined water such as deviations in the melting point and freezing point motivate the determination of the structure of confined water as a function of pore size and temperature. Here, we investigate the dynamic evolution of the structure of confined ice in SBA-15 porous materials with pore diameters of 4 nm, 6 nm, and 8 nm at temperatures ranging from 183 K to 300 K using in operando Wide-Angle X-Ray Scattering (WAXS) measurements, X-Ray Partial Distribution Function (PDF) measurements, and classical Molecular Dynamics (MD) simulations. Formation of hexagonal ice structures is noted in all the three pore sizes. In silica nanopores with diameters of 4 nm, cubic ice formation is noted in addition to hexagonal ice. Longer lasting hydrogen bonds and longer residence times of the water molecules in the first coordination shell contribute to observed crystalline organization of ice in confinement. Self-diffusion coefficients of confined liquid water, predicted from classical MD simulations, are four orders of magnitude higher compared to ice formed in confinement. These experimental and simulation results provide comprehensive insights underlying the organization of confined water and ice in silica nanopores and the underlying physico-chemical interactions that contribute to the observed structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Origin and resummation of threshold logarithms in the lattice QCD calculations of PDFs

Many present lattice QCD approaches to calculate the parton distribution functions (PDFs) rely on a factorization formula or effective theory expansion of certain Euclidean matrix elements in boosted hadron states. In the quasi- and pseudo-PDF methods, the matching coefficient in the factorization or expansion formula includes large logarithms near the threshold, which arise from the subtle interplay of collinear and soft divergences of an underlying 3D momentum distribution. We use the standard prescription to resum such logarithms in the Mellin-moment space at next-to-leading logarithmic accuracy, which also accounts for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution, and we show that it can suppress the PDF at large x . Unlike the deep inelastic scattering and Drell-Yan cross sections, the resummation formula is away from the Landau pole. We then apply our formulation to reanalyze the recent lattice results for the pion valence PDF, and find that within the current data sensitivity, the effect of threshold resummation is marginal for the accessible moments and the PDF at large x.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Gluon pseudo-distributions at short distances

We present the results that are necessary in the ongoing lattice calculations of the gluon parton distribution functions (PDFs) within the pseudo-PDF approach. We identify the two-gluon correlator functions that contain the invariant amplitude determining the gluon PDF in the light-cone z^2 \to 0 z 2 → 0 limit, and perform one-loop calculations in the coordinate representation in an explicitly gauge-invariant form. Ultraviolet (UV) terms, which contain \ln (-z^2) ln ( − z 2 ) -dependence cancel in the reduced Ioffe-time distribution (ITD), and we obtain the matching relation between the reduced ITD and the light-cone ITD. Using a kernel form, we get a direct connection between lattice data for the reduced ITD and the normalized gluon PDF.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Detailed observations of the plasma sheet during a substorm on April 24, 1979

Plasma, magnetic field, and energetic particle data obtained by ISEE 1 and 2 satellites for the April 24, 1979 substorm are studied in relation to the neutral line model and the boundary layer model. The ISEE 1 and 2 instruments and experiments utilized to collect the data are discussed. The major reconfiguration of the tail plasma and magnetic field plasma region, and the plasma ion flows observed support the neutral line model for interpreting substorms. The plasma ion distribution function and plasma flow are examined. The region of lobe-plasma sheet interface referred to as the separatrix layer is identified. The differences in times of plasma sheet dropout and recovery, and absence or presence of flux anisotropies are investigated. Energetic particle measurements are analyzed to study the relationship between energetic ions and plasma ions, and the velocity distributions. The data support the application of the neutral line model to the evaluation of substorms; however, the data are inconsistent with the boundary layer dynamics model.

Hones, E. W., Jr.↗
NASA NTRS1991

Enhancement of wave growth for warm plasmas with a high-energy tail distribution

The classical linear theory of electromagnetic wave growth in a warm plasma is considered for waves propagating parallel to a uniform ambient magnetic field. Wave-growth rates are calculated for ion-driven right-hand mode waves for Kappa and Maxwellian particle distribution functions and for various values of the spectral index, the temperature anisotropy, and the ratio of plasma pressure to magnetic pressure appropriate to the solar wind. When the anisotropy is low the wave growth is limited to frequencies below the proton gyrofrequency and the growth rate increases dramatically as the spectral index is reduced. The growth rate for any Kappa distribution greatly exceeds that for a Maxwellian with the same bulk properties. For large thermal anisotropy the growth rate from either distribution is greatly enhanced. The growth rates from a Kappa distribution are generally larger than for a Maxwellian distribution, and significant wave growth occurs over a broader range of frequencies.

Thorne, Richard M.↗
NASA NTRS1992

A redshift survey of IRAS galaxies. V - The acceleration on the Local Group

The acceleration on the Local Group is calculated based on a full-sky redshift survey of 5288 galaxies detected by IRAS. A formalism is developed to compute the distribution function of the IRAS acceleration for a given power spectrum of initial perturbations. The computed acceleration on the Local Group points 18-28 deg from the direction of the Local Group peculiar velocity vector. The data suggest that the CMB dipole is indeed due to the motion of the Local Group, that this motion is gravitationally induced, and that the distribution of IRAS galaxies on large scales is related to that of dark matter by a simple linear biasing model.

Strauss, Michael A.↗
NASA NTRS2010

Analysis of Snow Bidirectional Reflectance from ARCTAS Spring-2008 Campaign

The spring 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) experiment was one of major intensive field campaigns of the International Polar Year aimed at detailed characterization of atmospheric physical and chemical processes in the Arctic region. A part of this campaign was a unique snow bidirectional reflectance experiment on the NASA P-3B aircraft conducted on 7 and 15 April by the Cloud Absorption Radiometer (CAR) jointly with airborne Ames Airborne Tracking Sunphotometer (AATS) and ground-based Aerosol Robotic Network (AERONET) sunphotometers. The CAR data were atmospherically corrected to derive snow bidirectional reflectance at high 1 degree angular resolution in view zenith and azimuthal angles along with surface albedo. The derived albedo was generally in good agreement with ground albedo measurements collected on 15 April. The CAR snow bidirectional reflectance factor (BRF) was used to study the accuracy of analytical Ross-Thick Li-Sparse (RTLS), Modified Rahman-Pinty-Verstraete (MRPV) and Asymptotic Analytical Radiative Transfer (AART) BRF models. Except for the glint region (azimuthal angles phi less than 40 degrees), the best fit MRPV and RTLS models fit snow BRF to within 0.05. The plane-parallel radiative transfer (PPRT) solution was also analyzed with the models of spheres, spheroids, randomly oriented fractal crystals, and with a synthetic phase function. The latter merged the model of spheroids for the forward scattering angles with the fractal model in the backscattering direction. The PPRT solution with synthetic phase function provided the best fit to measured BRF in the full range of angles. Regardless of the snow grain shape, the PPRT model significantly over-/underestimated snow BRF in the glint/backscattering regions, respectively, which agrees with other studies. To improve agreement with experiment, we introduced a model of macroscopic snow surface roughness by averaging the PPRT solution over the slope distribution function and by adding a simple model of shadows. With macroscopic roughness described by two parameters, the AART model achieved an accuracy of about plus or minus 0.05 with a possible bias of plus or minus 0.03 in the spectral range 0.4-2.2 micrometers. This high accuracy holds at view zenith angles below 55-60 degrees covering the practically important range for remote sensing applications, and includes both glint and backscattering directions.

Lyapustin, A.↗
NASA NTRS1981

Anomalous resistivity on auroral field lines

Consideration is given to a possible explanation for the one-dimensional anomalous resistivity and breakdown of runaway acceleration observed in the auroral zones. It is shown that under conditions existing along auroral field lines, where the cyclotron frequency is greater than the plasma frequency and density fluctuations exceed 0.25, trapping of a major portion of the electron distribution function by large-amplitude ion cyclotron waves can inhibit the free acceleration of runaways and act to violate the conservation of the first adiabatic invariant for electrons above a certain threshold velocity. Particle simulations combining the effects of finite ion cavities and pitch angle scattering at the anomalous Doppler resonance are then presented which demonstrate the formation of a runaway distribution upon the application of a constant dc field and the effects of the instability at the anomalous Doppler resonance in preventing it. The necessity for further large-scale macrophysics simulations to gain a fuller understanding of the total system dynamics is pointed out.

Rowland, H. L.↗
NASA NTRS2000

Flight Dynamics Analysis for Leonardo-BRDF

Leonardo-BRDF (Bidirectional Reflectance Distribution Function) is a new NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the flight dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal Lambert initialization scheme is presented with the required Delta-V to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated Delta-V's are calculated to maintain the formation in the presence of perturbations.

Hughes, Steven P.↗
DOE OSTI2024

Primordial non-Gaussianities with weak lensing: information on non-linear scales in the Ulagam full-sky simulations

Abstract Primordial non-Gaussianities (PNGs) are signatures in the density field that encode particle physics processes from the inflationary epoch. Such signatures have been extensively studied using the Cosmic Microwave Background, through constraining their amplitudes,f X NL , with future improvements expected from large-scale structure surveys; specifically, the galaxy correlation functions. We show that weak lensing fields can be used to achieve competitive and complementary constraints. This is shown via theUlagamsuite of N-body simulations, a subset of which evolves primordial fields with four types of PNGs. We create full-sky lensing maps and estimate the Fisher information from three summary statistics measured on the maps: the moments, the cumulative distribution function, and the 3-point correlation function. We find that the year 10 sample from the Rubin Observatory Legacy Survey of Space and Time (LSST) can constrain PNGs toσ(f NL eq ) ≈ 110,σ(f NL or, lss ) ≈ 120,σ(f NL loc ) ≈ 40. For the former two, this is better than or comparable to expected galaxy clustering-based constraints from the Dark Energy Spectroscopic Instrument (DESI). The PNG information in lensing fields is on non-linear scales and at low redshifts (z≲ 1.25), with a clear origin in the evolution history of massive halos. The constraining power degrades by ∼60% under scale cuts of ≳ 20 Mpc, showing there is still significant information on scales mostly insensitive to small-scale systematic effects (e.g., baryons). We publicly release theUlagamsuite to enable more survey-focused analyses.

Astronomy & Astrophysics↗