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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–Cummings (HTC) Hamiltonian under the collective coupling regime. Here, we incorporated these strategies into the previously developed Lindblad-partially linearized density matrix (⁠$\mathscr{L}$-PLDM) approach for simulating 2D electronic spectroscopy (2DES) of exciton–polariton under the collective coupling regime. In particular, we apply the efficient quantum dynamics propagation scheme developed in Paper I to both the forward and the backward propagations in the PLDM and develop an efficient importance sampling scheme and graphics processing unit vectorization scheme that allow us to reduce the computational costs from $\mathscr{O}$($\mathscr{K}$ 2 )$\mathscr{O}$(T 3 ) to $\mathscr{O}$($\mathscr{K}$)$\mathscr{O}$(T 0 ) for the 2DES simulation, where $\mathscr{K}$ is the number of states and T is the number of time steps of propagation. As a result, we further simulated the 2DES for an HTC Hamiltonian under the collective coupling regime and analyzed the signal from both rephasing and non-rephasing contributions of the ground state bleaching, excited state emission, and stimulated emission pathways.

2D non-linear spectra↗
DOE OSTI2021

Few-nucleon matrix elements in pionless effective field theory in a finite volume

Here, pionless effective field theory in a finite volume (FVEFT $\notπ$ ) is investigated as a framework for the analysis of multinucleon spectra and matrix elements calculated in lattice QCD (LQCD). By combining FVEFT π with the stochastic variational method, the spectra of nuclei with atomic number A ∈ {2, 3} are matched to existing finite-volume LQCD calculations at heavier-than-physical quark masses corresponding to a pion mass m $\notπ$ = 806 MeV , thereby enabling infinite-volume binding energies to be determined using infinite-volume variational calculations. Based on the variational wave functions that are constructed in this approach, the finite-volume matrix elements of various local operators are computed in FVEFT $\notπ$ and matched to LQCD calculations of the corresponding QCD operators in the same volume, thereby determining the relevant one- and two-body effective field theory counterterms and enabling an extrapolation of the LQCD matrix elements to infinite volume. As examples, the scalar, tensor, and axial matrix elements are considered, in addition to the magnetic moments and the isovector longitudinal momentum fraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Time-domain Modulation of HD 189733 Activities by Its Planet

Star–planet interaction can be studied by analyzing exoplanetary orbit and stellar rotation modulations of the transit emissions from exoplanetary systems. Here we carry out a time-domain analysis of the multiband activities of the HD 189733 star–planet system observed in X-ray, atomic lines, and broadband spectra reported in the literature. We find that the number of activities occuring at beat angles (of the planetary orbit and the stellar rotation) concentrating on a sector with a width of 108° are significantly larger than expected from a uniform distribution of activities, which indicates the existence of a major stellar active magnetic field region. The concentration of activities in this active magnetic field region shows their possible origins from the magnetic field interaction between HD 189733 and its close planet HD 189733 b.

47 OTHER INSTRUMENTATION↗
NASA NTRS1973

Detection of nitric oxide pollution

Studies of absorption spectra enhancement of certain atomic and molecular species inserter in dye-laser cavities have indicated that nitric oxide can be determined at low concentrations. Absorption coefficient of small amounts of nitric oxide in intra-laser-cavity absorption cell containing helium is enhanced by more than two orders of magnitude.

Chackerian, C., Jr.↗
NASA NTRS1973

The high energy multicharged particle exposure of the microbial ecology evaluation device on board the Apollo 16 spacecraft

The high energy multicharged cosmic-ray-particle exposure of the Microbial Ecology Evaluation Device package on board the Apollo 16 spacecraft was monitored using cellulose nitrate, Lexan polycarbonate, nuclear emulsion, and silver chloride crystal nuclear-track detectors. The results of the analysis of these detectors include the measured particle fluences, the linear energy transfer spectra, and the integral atomic number spectrum of stopping particle density. The linear energy transfer spectrum is used to compute the fractional cell loss in human kidney (T1) cells caused by heavy particles. Because the Microbial Ecology Evaluation Device was better shielded, the high-energy multicharged particle exposure was less than that measured on the crew passive dosimeters.

Benton, E. V.↗
NASA NTRS1975

Composition and energy spectra of heavy nuclei of unknown origin detected on Skylab

At the orbit of Skylab, steeply falling energy spectra of nuclei with atomic numbers of at least 8 and energies between about 10 and 40 MeV/amu at intensities much higher than seen outside the magnetosphere were observed. The composition is consistent with that of the solar corona. It is suggested that heavy solar-wind ions enter the magnetosphere, are accelerated, and populate the inner radiation belt.

Chan, J. H.↗
NASA NTRS1981

Observability of atomic line features in strong magnetic fields

The physical properties of atoms in superstrong magnetic fields, characteristic of neutron stars, and the possibility of detecting magnetically strongly shifted atomic lines in the spectra of magnetized X-ray pulsars are discussed. It is suggested that it is recommendable to look for magnetically strongly shifted Fe 26 Lyman lines in rotating neutron stars of not too high luminosity using spectrometers working in the energy range 10 - 20 keV, with sensitivities to minus 4 power photons per sq cm and second, and resolution E/delta E approx. 10-100.

Wunner, G.↗
NASA NTRS1982

Einstein Observatory pulse-phase spectroscopy of Hercules X-1

Spectra of the Her X-1 pulsations from 0.15 to 4.5 keV have been obtained with the Objective-Grating and Solid State Spectrometers on the HEAO 2 Einstein Observatory. The spectra show no distinct atomic emission or absorption features, except for broad emission near 1 keV possibly due to unresolved Fe L shell emission lines. Spectrally resolved pulse waveforms show a dramatic 240 deg phase shift for E less than 0.85 keV. The soft X-rays are interpreted as the result of the reprocessing of the hard X-ray beam by the inner disk at the magnetospheric boundary of the neutron star, and several spectroscopic and phase observations are suggested which could provide further knowledge of these structures.

Mccray, R. A.↗
NASA NTRS1990

Observations of potassium in the tenuous lunar atmosphere

Observations of neutral potassium (K) in the tenuous lunar atmosphere are described. An echelle spectrograph, CCD, and data acquisition system are used to obtain emission spectra of neutral K atoms in the lunar atmosphere as observed by the 1.54 telescope at the Catalina Observatory at first quarter the night of April 29, 1989. A table of relevant lunar atmosphere parameters summarizes the results of the investigation. It is found that the number density at the surface is 9.5 + or - 1 atoms per cu cm and that there is a large nonthermal component and a deficiency of atoms equilibrated to the surface temperature. The calculated thermalization rate of the nonthermal component through encounters with the lunar surface gives a source of strength for the thermal component factor of 7 greater than loss by photoionization. Possible explanations for the low thermalized population observed are considered.

Kozlowski, Richard W. H.↗
NASA NTRS2000

Diagnostics of Carbon Nanotube Formation in a Laser Produced Plume

This research has involved the analysis and interpretation of spectroscopic data taken over a two year period from 1998 to 1999 at the Johnson Space Center. The data was taken in an attempt to perform diagnostic studies of the formation of carbon nanotubes in a laser produced plume. Carbon nanotubes hold great promise for the development of new materials with exciting properties. Current production processes are not sufficient to meet research and development needs. A better understanding of the chemical processes involved in carbon nanotube formation will suggest better production processes that would be more able to meet the demands of research and development. Our work has focused on analysis of the emission spectra and laser induced fluorescent spectra of the carbon dimer, C2, and the laser induced fluorescence spectra of the nickel atom, which is a necessary reagent in th formation of carbon nanotubes.

DeBoer, Gary↗
NASA NTRS2002

Laboratory Astrophysics at the LLNL Electron Beam Ion Traps: EBIT-I and EBIT-II

In order to provide a complete, accurate set of atomic data for interpreting spectra provided by missions such as XMM-Newton, the Chandra X-Ray Observatory, and Astro-E2, we have harnessed the Lawrence Livermore National Laboratory's electron beam ion traps EBIT-I. EBIT-II, and Super-EBIT for laboratory astrophysics. In support of this work we have developed a number of unique techniques, including the ability to experimentally simulate a Maxwellian distribution of electron energies and measuring low-energy charge exchange cross sections using the magnetic trapping mode. We have also built and operated a full suite of spectrometers spanning the 1-7000 Angstrom wavelength band, the most recent being a spectrometer based on a spare Astro-E (6 x 6) microcalorimeter array. Results of our efforts include a complete list of wavelengths of the Fe L-shell transitions, measurements of absolute and relative cross sections for direct impact, dielectronic, and resonance excitation, and measurements of low energy charge transfer reactions. A brief overview of the LLNL ebit facility, its capabilities, and some results will be discussed.

Brown, G. V.↗
DOE OSTI2022

Many-body effects in the X-ray absorption spectra of liquid water

Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isotopic substitution. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Atomic Data Needs for X-Ray Astronomy

This publication contains written versions of most of the invited talks presented at the workshop on Atomic Data Needs for X-ray Astronomy which was held at NASA's Goddard Space Flight Center on December 16-1 7 1999. The idea of hosting such a workshop emerged from an imminent need to update and complete current atomic datasets in anticipation of a new era of high quality X-ray spectra starting with the launching of Chandra and XMM-Newton observatories. At first, our vision of the workshop was of a short and limited attendance event, given the specialization of the topic. But it, was soon realized, from the response to the first workshop announcement, that the topic was of much interest, to researchers working in X-ray spectra (physicists and astronomers). As a result, the workshop grew to approximately 120 participants from several countries. The kind of atomic data that interests us are those parameters needed for analysis and modeling of spectra shortward of about about 100 A and relevant to ionic species of astronomical interest. The physical mechanisms of interest in the formation of spectra include photoionization. collisional ionization, recombination (radiative and dielectronic). collisional excitation (by electrons and protons). and radiative deexcitation. Unique to X-ray spectroscopy are the ionization and excitation processes from inner-closed shells. in addition to the challenges in interpret,ing the medium resolution (epsilon/delta epsilon is about 0.05 - 0.1) data obtained by current X-ray astronomy experiments. Line wavelengths are of interest too, particularly owing to the high resolution spectra from the new experiments. The workshop was divided into five major areas: Observational Spectroscopy, Theoretical Calculations of Atomic Data, Laboratory Measurements of Atomic Parameters. Spectra Modeling, and Atomic Databases. One comforting finding from the work shop is that the enthusiasm felt by X-ray astronomers about the new observational missions seems to be shared by theoretical and experimental physicists. Talks were presented about several exciting new projects and experimental and theoretical techniques devoted to X-ray spectroscopy. Simultaneously, several new tools for spectral analysis and modeling have recently been developed, together with improved atomic databases. These proceeding are expected to be of interests to producers and users of atomic data. Moreover. the contributions presented here have been written in a way that can be used by a general audience of scientists and graduate students in X-ray astronomy, modelling, and in computational and experimental atomic physics.

Kallman, Timothy↗
DOE OSTI2024

Unraveling the origin of antiferromagnetic coupling at YIG/permalloy interface

We investigate the structural and electronic origin of antiferromagnetic (AFM) coupling in the yttrium iron garnet (YIG) and permalloy (Ni 80 ⁢Fe 20 , Py) bilayer system at the atomic level. Ferromagnetic resonance (FMR) spectra reveal unique hybrid modes in samples prepared with surface ion milling, indicative of antiferromagnetic exchange coupling at the YIG/Py interface. Using atomic resolution scanning transmission electron microscopy (STEM), we found that AFM coupling appears at the YIG/Py interface of the tetrahedral YIG surface formed with ion milling. Here, the STEM measurements suggest that the interfacial AFM coupling is predominantly driven by an oxygen-mediated superexchange coupling mechanism, which is confirmed by the density-functional theory (DFT) calculations to be energetically favorable. Thus, the combined experimental and theoretical results reveal the critical role of interfacial atomic structure in determining the type of magnetic coupling in a YIG/ferromagnet heterostructure, and prove that the interfacial structure can be experimentally tuned by surface ion milling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

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

Learning grain boundary segregation energy spectra in polycrystals

The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the structural properties of metallic alloys, and induce effects that range from strengthening to embrittlement. And, though known to be anisotropic, there is a limited understanding of the variation of solute segregation tendencies across the full, multidimensional GB space, which is critically important in polycrystals where much of that space is represented. Here we develop a machine learning framework that can accurately predict the segregation tendency—quantified by the segregation enthalpy spectrum—of solute atoms at GB sites in polycrystals, based solely on the undecorated (pre-segregation) local atomic environment of such sites. We proceed to use the learning framework to scan across the alloy space, and build an extensive database of segregation energy spectra for more than 250 metal-based binary alloys. The resulting machine learning models and segregation database are key to unlocking the full potential of GB segregation as an alloy design tool, and enable the design of microstructures that maximize the useful impacts of segregation.

36 MATERIALS SCIENCE↗