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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In situ high-temperature X-ray diffraction study of Sc-doped titanium oxide nanocrystallites

Titanium dioxide is an inexpensive wide-gap highly ionic semiconductor with striking photocatalytic capabilities in several heterogeneous photoredox reactions. A small crystal size is desirable to maximize the surface area, since photocatalytic reactions occur at the surface of a photocatalyst. Presented in this work are the synthesis and microstructural characterization of 4 at.% Sc-doped TiO 2 (4SDT) prepared by water-based co-precipitation. The crystal structure of 4SDT was examined via in situ high-temperature powder X-ray diffraction experiments from 25 to 1200°C. Rietveld analysis revealed single-phase anatase up to 875°C, while at 900°C the anatase-to-rutile phase transformation occurred and at higher temperatures additional reflections of Sc-rich phases (Sc 2 TiO 5 from 975°C and Ti 3 Sc 4 O 12 or Sc 2 O 3 at 1200°C) were observed. Debye function analysis (DFA) was applied to model the total scattering pattern directly in reciprocal space, allowing the reconstruction of Ti vacancies. Both Rietveld and DFA methods were applied to estimate the nanocrystallite size and shape with consistent growth in crystallite size with temperature: an ellipsoid shape with equatorial ~4.7 nm / axial (001) ~6.9 nm at 25°C to equatorial ~27.9 nm / axial (001) ~39.6 nm at 900°C refined by Rietveld analysis, versus a cylinder shape with D a , b = 4.3 nm and size dispersion σ ab = 1.5 nm, L c = 4.9 nm and σ c = 2.3 nm at 25°C to D a , b = 21.4 nm, σ ab = 8.3 nm, L c = 23.9 and σ c = 10.9 nm at 900°C estimated by DFA. The microstructural changes obtained by Rietveld and DFA methods were supported by high-resolution transmission electron microscopy image analysis, as well as by the less direct nitrogen sorption techniques that provide information on the size of non-agglomerated and dense particles. The Ti site-occupancy factor showed a linear increase from 0.6–0.8 at 25°C to unity at 900°C for anatase, and from ~0.7 at 900°C to unity at 1200°C for rutile, via Rietveld analysis and DFA.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic Structure and Dynamics of Higher-Lying Excited States in Light Harvesting Complex 1 from Rhodobacter sphaeroides

Light harvesting in photosynthetic organisms involves efficient transfer of energy from peripheral antenna complexes to core antenna complexes, and ultimately to the reaction center where charge separation drives downstream photosynthetic processes. Antenna complexes contain many strongly coupled chromophores, which complicates analysis of their electronic structure. Two-dimensional electronic spectroscopy (2DES) provides information on energetic coupling and ultrafast energy transfer dynamics, making the technique well suited for the study of photosynthetic antennae. Here in this paper, we present 2DES results on excited state properties and dynamics of a core antenna complex, light harvesting complex 1 (LH1), embedded in the photosynthetic membrane of Rhodobacter sphaeroides . The experiment reveals weakly allowed higher-lying excited states in LH1 at 770 nm, which transfer energy to the strongly allowed states at 875 nm with a lifetime of 40 fs. The presence of higher-lying excited states is in agreement with effective Hamiltonians constructed using parameters from crystal structures and atomic force microscopy (AFM) studies. The energy transfer dynamics between the higher- and lower-lying excited states agree with Redfield theory calculations.

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

Microscopic analysis of copper current collectors and mechanisms of fragmentation under compressive forces

Extensive fragmentation of copper current collectors was observed after spherical indentation on prismatic and large-format pouch Li-ion cells by 3D X-ray computed tomography (XCT). Microscopic analysis including scanning electron microscopy (SEM), scanning transmission electron microscopy (STEM) and x-ray photoelectron microscopy (XPS) was carried out on copper current collectors from used commercial cells and pristine anodes. The copper-graphite cross-section images showed rough interface areas affected by reactions and diffusion in the used cell. Electron probe micro-analyzer (EPMA) element mapping showed the interface area was rich in oxygen and phosphorus. A detectable amount of phosphorus was also uniformly distributed inside the current collector. The same oxygen and phosphorus distributions were confirmed by STEM/EDS analysis. XPS depth profiles on multiple elements revealed the interface area of the aged anode was rich in Li, F, P, O and C and diffused at least 50 nm into the copper. In comparison, the pristine anode showed a very smooth C/Cu interface. No other elements were detected. For commercial cells, the reactions in the interface area and diffusion of multiple elements into the lattice and grain boundaries were responsible for the embrittlement of the copper current collectors. Finally, permanent cell capacity loss was observed in electrochemical performance of the indented cells.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhancement in dielectric behavior of (Ni, Zn)Fe{sub 2}O{sub 4} ferrite

In present work, NiFe{sub 2}O{sub 4}(NFO), ZnFe{sub 2}O{sub 4} (ZFO) and Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} (NZFO) are synthesized by microwave assisted co-precipitation route. Their structural properties are confirmed by X-ray diffraction and data is fitted through Reitveld refinement using Full-Prof software suite. After refinement, the systematic crystal structures of NFO, ZFO and NZFO compounds are generated using output .cif file by VESTA (Visualization for Electronic and Structural Analysis) program. Structural parameters obtained after refinement and unit cell construction, are systematically tabulated. Room temperature frequency dependence dielectric properties are studied. We found enhanced values of dielectric constant for NZFO than individual NFO and ZFO phases. For NZFO sample, greater electron exchange between Fe{sup 2+} and Fe{sup 3+} which enhances polarization and dielectric constant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analysis and simulation for a model of electron impact excitation/deexcitation and ionization/recombination

This paper describes a kinetic model and a corresponding Monte Carlo simulation method for excitation/deexcitation and ionization/recombination by electron impact in a plasma free of external fields. The atoms and ions in the plasma are represented by continuum densities and the electrons by a particle distribution. A Boltzmann-type equation is formulated and a corresponding H-theorem is formally derived. An efficient Monte Carlo method is developed for an idealized analytic model of the excitation and ionization collision cross sections. To accelerate the simulation, the reduced rejection method and binary search method are used to overcome the singular rate in the recombination process. Numerical results are presented to demonstrate the efficiency of the method on spatially homogeneous problems. The evolution of the electron distribution function and atomic states is studied, revealing the possibility under certain circumstances of system relaxation towards stationary states that are not the equilibrium states, a potential non-ergodic behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Analysis of correlations between intrinsic ductility and electronic density of states in refractory alloys

High entropy alloys (HEAs) correspond to a new and emerging class of materials that allows us to explore a large composition space to tune mechanical strength and thermal stability. Therefore, to design better alloys, it is important to scan the high-dimensional space of chemistry, composition and temperature. Here, to facilitate this search, we present a method to screen intrinsically ductile body centered cubic (BCC) refractory alloys from electronic structure calculations by using the density of states (DOS) at the Fermi level, g(μ F ). This correlation between intrinsic ductility and g(μ F ) is tested by analyzing group V (V, Nb, Ta) and VI (Mo, W) refractory metals, binary alloys, such as W-Nb, W-V, Mo-Nb and Mo-V, and refractory alloys for which experimental stress-strain measurements are available. In addition, we perform a high-throughput exploration of the entire composition space of a recently proposed alloy system, CrMoNbV, and identify compositions that exhibit high intrinsic ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A thermodynamical analysis of rf current drive with fast electrons

The problem of rf current drive (CD) by pushing fast electrons with high-parallel-phase-velocity waves, such as lower-hybrid (LH) or electron-cyclotron (EC) waves, is revisited using the first and second laws, the former to retrieve the well-known one-dimensional (1D) steady-state CD efficiency, and the latter to calculate a lower bound for the rate of entropy production when approaching steady state. The laws of thermodynamics are written in a form that explicitly takes care of frictional dissipation and are thus applied to a population of fast electrons evolving under the influence of a dc electric field, rf waves, and collisions while in contact with a thermal, Maxwellian reservoir with a well-defined temperature. Besides the laws of macroscopic thermodynamics, there is recourse to basic elements of kinetic theory only, being assumed a residual dc electric field and a strong rf drive, capable of sustaining in the resonant region, where waves interact with electrons, a raised fast-electron tail distribution, which becomes an essentially flat plateau in the case of the 1D theory for LHCD. Within the 1D model, particularly suited for LHCD as it solely retains fast-electron dynamics in velocity space parallel to the ambient magnetic field, an H theorem for rf CD is also derived, which is written in different forms, and additional physics is recovered, such as the synergy between the dc and rf power sources, including the rf-induced hot conductivity, as well as the equation for electron-bulk heating. As much as possible 1D results are extended to 2D, to account for ECCD by also considering fast-electron velocity-space dynamics in the direction perpendicular to the magnetic field, which leads to a detailed discussion on how the definition of an rf-induced conductivity may depend on whether one works at constant rf current or power. Moreover, working out the collisional dissipated power and entropy-production rate written in terms of the fast-electron distribution, it is shown that the well-known formula for the steady-state CD efficiency, usually obtained from the first law in the form of power balance between the external sources and collisional losses, emerges as a lower bound for that CD figure of merit, in what can be interpreted as an instance of the second law.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Optical pump-terahertz probe analysis of long-lived d-electrons and relaxation to self-trapped exciton states in MnO

The dynamics of photoexcited electrons in various excited d-states was investigated in a transition metal oxide MnO by tunable optical pump-terahertz probe measurements. Photoexcited electrons in the lowest excited d-state showed the longest relaxation time among the three excited d-states that are accessible in MnO at room temperature. The relaxation rate in the lowest excited d-state showed a drastic increase below the Neel temperature T{sub N} = 120 K in MnO. We conclude that this increase is caused by the appearance of a decay channel related to magnetic-excitation-assisted photoluminescence from self-trapped exciton (STE) states. The opening of relaxation channels to the STE states in an antiferromagnetic phase suggests that it may be possible to control photocarrier lifetime by magnetic order in transition metal oxides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser

An improved analysis for single-particle imaging (SPI) experiments, using the limited data, is presented here. Results are based on a study of bacteriophage PR772 performed at the Atomic, Molecular and Optical Science instrument at the Linac Coherent Light Source as part of the SPI initiative. Existing methods were modified to cope with the shortcomings of the experimental data: inaccessibility of information from half of the detector and a small fraction of single hits. The general SPI analysis workflow was upgraded with the expectation-maximization based classification of diffraction patterns and mode decomposition on the final virus-structure determination step. The presented processing pipeline allowed us to determine the 3D structure of bacteriophage PR772 without symmetry constraints with a spatial resolution of 6.9 nm. The obtained resolution was limited by the scattering intensity during the experiment and the relatively small number of single hits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Near real time ETEM streaming video analysis

The Environmental Transmission Electron Microscopy (ETEM) provides a powerful tool to observe the formation and evolution of nano-particles over time. However, ETEM generates extremely large amounts of data at level of 3GB/s, which impossible to be analyzed by manually processing or even by using a single PC. Moreover, the image stream obtained from the ETEM is very noisy. In this project, our goal is automatically analyze the physical characteristics of the nanoparticles. We proposed an approach that detect the nano-particles in each frame, and then track all the nano-particles over time, finally we can analyze the dynamical physical characteristics of the nano-particles, such as merging, absorbing, size and distance change over time. Specifically, our proposed approach detects the nano-particles in each frame independently, which could be highly parallelized. The experimental results show the proposed model could detect and track nano-particles robustly.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Analysis of an Electromagnetic Wave with Circular Electron Beam Interaction in a Slow-Wave System of “Ribbed-Metal-Rod” Type

The interaction of an electromagnetic wave and external annular electron beam in a slow-wave system (SWS) of ribbed-metal-rod type was analyzed and expressions for the equivalent parameters of inductance and capacitance of the structure were found. A dispersion equation describing the excitation of axisymmetric electric waves in the SWS was derived in the impedance approximation. The dispersion characteristics and coupling coefficient have been modeled depending on the geometry of the rod and dielectric permittivity of the material filling the grooves in the SWS structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Documentation of operational protocol for the use of MAMA software

Image analysis of Scanning Electron Microscope (SEM) micrographs is a complex process that can vary significantly between analysts. The factors causing the variation are numerous, and the purpose of Task 2b is to develop and test a set of protocols designed to minimize variation in image analysis between different analysts and laboratories, specifically using the MAMA software package, Version 2.1. The protocols were designed to be “minimally invasive”, so that expert SEM operators will not be overly constrained in the way they analyze particle samples. The protocols will be tested using a round-robin approach where results from expert SEM users at Los Alamos National Laboratory, Lawrence Livermore National Laboratory, Pacific Northwest National Laboratory, Savannah River National Laboratory, and the National Institute of Standards and Testing will be compared. The variation of the results will be used to quantify uncertainty in the particle image analysis process. The round-robin exercise will proceed with 3 levels of rigor, each with their own set of protocols, as described below in Tasks 2b.1, 2b.2, and 2b.3. The uncertainty will be developed using NIST standard reference material SRM 1984 “Thermal Spray Powder – Particle Size Distribution, Tungsten Carbide/Cobalt (Acicular)” [Reference 1]. Full details are available in the Certificate of Analysis, posted on the NIST website (http://www.nist.gov/srm/).

97 MATHEMATICS AND COMPUTING↗