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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys

High entropy alloys (HEAs) consist of multiple elements present in large proportions that are randomly distributed on a crystal lattice. On the one hand, the presence of multiple elements engenders wide ranges of atomic radii, electronegativities, electron valences and magnetic moments, whereas on the other, the presence of chemical randomness creates unique nearest neighbor environments among the lattice sites. As a result, the symmetry of the energy landscape is broken essentially at each lattice site thereby resulting in highly distorted energy landscapes. At the atomistic level, the lattice distortion has been widely observed in the form of varying bond lengths. At the electronic level, a range of charge transfers result in the charge density distortion. Collectively, the distorted landscapes cause large quantitative variations of the atomic level properties; in this review, we highlight the effect of lattice distortion on point defect energetics, stacking fault energies, and dislocation mobility. Besides the well- known large HEAs phase space, the enormity of the distorted energy landscape that scales with the atomic configurations is a new consideration; understanding this coupling between composition, lattice distortion and properties’ variations thus becomes an exciting but challenging area within the field of HEAs. Furthermore, this coupling is expected to open a new door for materials design, where the materials properties could be tuned via leveraging the lattice distortion, which is essentially absent in dilute/ordered alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

Modeling of Ternary Element Site Substitution in NiAl

It is well recognized that ternary alloying additions can have a dramatic impact on the behavior of ordered intermetallic alloys such as nickel aluminides. Properties as diverse as yield strength, fracture strength, fracture mode, cyclic oxidation resistance, creep strength, and thermal and electrical diffusivity can change by orders of magnitude when a few percent or less of a ternary element is added. Yet our understanding of the resulting point defect structures and the simple site preferences of ternary alloying additions is poor because these are extremely difficult characteristics to determine. This disconnection between the understanding of the structure and properties in ordered alloys is at least in part responsible for the limited development and commercialization of these materials. Theoretical methods have provided useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. In an effort to overcome these limitations, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed. After a brief description of this approximate quantum mechanical approach, we use BFS to investigate the energetics of Si, Ti, V, Cr, Fe, Co, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W additions to B2-ordered, stoichiometric NiAl. In addition to determining the site preference for these alloying additions over a range of compositions, we include results for the concentration dependence of the lattice parameter. In this introductory paper, we performed our analyses in the absence of constitutional and thermal vacancies for alloys of the form Ni50(Al,X)50. Where data exist, a comparison between experimental, theoretical, and BFS results is also included.

Bozzolo, Guillermo↗
DOE OSTI2020

Programmable Dynamic Self-Assembly of DNA Nanostructures (Final Technical Report)

This technical report summarizes our research toward the synthesis of active biomolecular materials that take advantage of the biological properties of DNA and RNA, but can operate in non-biological contexts. Our approach takes inspiration from the dynamic assembly and disassembly of cytoskeletal filaments inside cells, and focuses on the generation of artificial filaments with comparable adaptation and responsiveness. We report the construction of DNA nanotube systems that assemble and disassemble reversibly in response to a variety of molecular stimuli including other nucleic acids (DNA and RNA), enzymes, and pH, as well as our progress on developing a reaction network framework to regulate self-assembly. Our DNA polymers are active in that they rely on the programmable energetics of hybridization and on the kinetics of enzymatic reactions to perform assembly and disassembly. Results include experiments and computational models. The research described here was performed between June 15, 2016 and June 15, 2019 at the University of California at Riverside with the support of the collaborative award DE-SC0010595 to PI Elisa Franco at UC Riverside and PI Rebecca Schulman at Johns Hopkins. The report focuses on the research performed by the team of PI Franco. The report also details work performed during a no-cost extension (June 15, 2019 - December 15, 2019) awarded to PI Guillermo Aguilar and PI Franco.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic scale investigation of aluminum incorporation, defects, and phase stability in β -(Al x Ga 1-x ) 2 O 3 films

The development of novel ultra-wide bandgap (UWBG) materials requires precise understanding of the atomic level structural origins that give rise to their important properties. We study the aluminum atom incorporation, defect formation, and their relationships with phase stability in β-(Al x Ga 1-x ) 2 O 3 films, a promising candidate for UWBG applications, to explain atomic scale structural characteristics and properties using a combination of quantitative scanning transmission electron microscopy (STEM) and density functional theory (DFT). Our STEM analysis indicates that ~54% of the incorporated Al substitutes on the octahedrally coordinated Ga 2 site in a series of films grown with different techniques and alloy concentrations. DFT calculations show that, while Al energetically prefers the octahedral site, surface reconstructions and kinetic limitations during the epitaxial growth are responsible for Al occupying both octahedral and tetrahedral sites in (Al x Ga 1-x ) 2 O 3 , ultimately limiting the stability of the β-phase at x < ~50%. Local heterogeneity of composition results in the formation of a planar defect, affecting the stability of the β-phase. The similarity of such inclusions to the metastable γ-phase is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of recoil spectra and electronic energy dissipation on defect survival in 3C-SiC

The coincidence of electronic and damage energy dissipation from energetic ions to an atomic lattice can significantly affect damage production along the ion trajectory due to spatial overlap of inelastic and elastic processes. Damage production and disordering in single crystal 3C-SiC from 5 MeV Si and 10 MeV Au ions is investigated using ion-channeling experiments. While defects are created by damage energy dissipation via elastic scattering, electronic energy dissipation via electron-phonon coupling decreases defect survival along the ion trajectory for Si ions. Finally, the more energetic recoil spectrum for 10 MeV Au ions leads to weaker spatial coupling of electronic and damage energy dissipation processes, and damage production is only weakly affected.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct observation of charge separation in an organic light harvesting system by femtosecond time-resolved XPS

The ultrafast dynamics of photon-to-charge conversion in an organic light-harvesting system is studied by femtosecond time-resolved X-ray photoemission spectroscopy (TR-XPS) at the free-electron laser FLASH. This novel experimental technique provides site-specific information about charge separation and enables the monitoring of free charge carrier generation dynamics on their natural timescale, here applied to the model donor-acceptor system CuPc:C 60 . A previously unobserved channel for exciton dissociation into mobile charge carriers is identified, providing the first direct, real-time characterization of the timescale and efficiency of charge generation from low-energy charge-transfer states in an organic heterojunction. The findings give strong support to the emerging realization that charge separation even from energetically disfavored excitonic states is contributing significantly, indicating new options for light harvesting in organic heterojunctions.

14 SOLAR ENERGY↗
DOE OSTI2020

Catalytic properties of model supported nanoparticles

Nanoparticles of late transition metals are used as catalysts and electrocatalysts for industrial chemical reactions that produce fuels, convert chemical energy to electricity and clean up pollution associated with the generation and use of these fuels. For such applications, metals are usually bonded onto the surfaces of oxide or carbon support materials. To provide the energy needed for sustained economic development, we must develop new and improved solid catalysts and electrocatalysts for a variety of reactions that take better advantage of traditional and alternate energy sources (solar, wind, biomass, etc.) and avoid serious environmental problems. Additionally, since these metals are often expensive and in limited supply (e.g., Pt), we also need to develop catalysts that do not require precious metals. As a consequence, recent years have seen a dramatic increase in research aimed at providing the basic understanding needed to develop new and improved catalysts and electrocatalysts for a variety of reactions that involve nanoparticles of late transition metals supported on oxide or carbon materials. It is therefore timely to present a special issue that focusses on Catalytic Properties of Model Supported Nanoparticles. The collection highlights some of the most exciting new directions for research in this area, and provides in depth examples of some of the most cutting-edge methods, both experimental and theoretical, for studying this class of catalysts, which provide insights into structure, mechanisms, kinetics and energetics with unprecedented accuracy and detail. Finally, as Guest Editors, we present below a few of the many excellent papers published in the collection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Two-dimensiosnal electron beam charging model for polymer films

A two dimensional model was developed to describe the charging of thin polymer films exposed to a uniform mon-energetic electron beam. The study was motivated by observed anomalous behavior of geosynchronous satellites which was attributed to electrical discharges associated with the differential charging of satellite surfaces of magnetospheric electrons. Electric fields both internal and external to the irradiated specimen were calculated at steady state in order to identify regions of high electrical stress. Particular emphasis was placed on evaluating the charging characteristics near the material's edge. The model was used to identify and quantify the effects of some of the experimental parameters notably: beam energy; beam angle of incidence; beam current density; material thickness; and material width. Simulations of the following situations were also conducted: positive or negative precharging over part of the surface; a central gap in the material; and a discontinuity in the material's thickness.

Reeves, R. D.↗
NASA NTRS1986

Interplanetary shocks preceded by solar filament eruptions

The solar and interplanetary characteristics of six interplanetary shock and energetic particle events associated with the eruptions of solar filaments lying outside active regions are discussed. The events are characterized by the familiar double-ribbon H-alpha brightenings observed with large flares, but only very weak soft X-ray and microwave bursts. Both impulsive phases and metric type II bursts are absent in all six events. The energetic particles observed near the earth appear to be accelerated predominantly in the interplanetary shocks. The interplanetary shock speeds are lower and the longitudinal extents considerably less than those of flare-associated shocks. Three of the events were associated with unusual enhancements of singly-ionized helium in the solar wind following the shocks. These enhancements appear to be direct detections of the cool filament material expelled from the corona. It is suggested that these events are part of a spectrum of solar eruptive events which include both weaker events and the large flares. Despite their unimpressive and unreported solar signatures, the quiescent filament eruptions can result in substantial space and geophysical disturbances.

Cane, H. V.↗
NASA NTRS1993

The dynamic interstellar medium in NGC 4438

We present multiwavelength observations of the interstellar medium in the disturbed galaxy NGC 4438. We find extended emission-line filaments, which are kinematically unrelated to the galaxy disk. For one of these features, an extended loop, we propose a scheme in which the 'bubble' seen at radio wavelengths has swept a clear path for outflowing material from the nucleus to ionize more distant material. Another radial emission-line feature might represent shocks in the disk along a gravitationally-defined caustic produced during a tidal encounter, or a 'searchlight beam' escaping the inner dusty regions of the galaxy. Energy-balance arguments favor the shock picture, but further study will be important in understanding this feature. Emission-line ratios indicate that shocks may be important in the energetics of the interstellar medium (ISM) through much of the disk of NGC 4438; the alternative is star formation in a uniformly very dense ISM. We use K-band data to locate the stellar peak of the galaxy, which is just outside the prominent radio-continuum loop or shell feature. The nucleus itself is at most a very weak radio source. However, the more extended radio structure shows that energetic events have taken place in the innermost few hundred parsees of NGC 4438. The interstellar medium of NGC 4438 may show at once the impact of nuclear energy input (from an AGN or cocooned starburst), perturbation by the companion NGC 4435, and interaction with the dense intergalactic medium in the Virgo core.

Keel, William C.↗
NASA NTRS1998

Analysis of Gamma-Ray Data from Solar Flares in Cycles 21 and 22

One of our primary accomplishments under grant NAGW-35381 was the systematic derivation and compilation, for the first time, of physical parameters for all gamma-ray flares detected by the SMM GRS during its ten year lifetime. The flare parameters derived from the gamma-ray spectra include: bremsstrahlung fluence and best-fit power-law parameters, narrow nuclear line fluence, positron annihilation line fluence, neutron capture line fluence, and an indication of whether or not greater than 10 MeV emissions were present. We combined this compilation of flare parameters with our plots of counting rate time histories and flare spectra to construct an atlas of gamma-ray flare characteristics. The atlas time histories display four energy bands: 56-199 kev, 298526 keV, 4-8 MeV, and 10-25 MeV. These energy bands respectively measure nonrelativistic bremsstrahlung, trans-relativistic bremsstrahlung, nuclear de-excitation, and ultra-relativistic bremsstrahlung. The atlas spectra show the integrated high-energy spectra measured for all GRS flares and dissects them into electron bremsstrahlung, positron annihilation and nuclear emission components. The atlas has been accepted for publication in the Astrophysical Journal Supplements and is currently in press. The atlas materials were also supplied to the Solar Data Analysis Center at Goddard Space Flight Center and were made available through a web site at the University of New Hampshire. Since a uniform methodology was adopted for deriving the flare parameters, this atlas will be very useful for future statistical and correlative studies of solar flares-three independent groups are presently using it to correlate interplanetary energetic particle measurements with our gamma-ray measurements. A better model for the response of the GRS instrument to high energy radiation was also developed. A refined response model was needed because the old model was not adequate for predicting the first and second escape peaks associated with strong nuclear lines nor could it accurately describe the Compton continuum shape. The new response was developed using a GEANT based simulation code and tested against preflight calibration data. The refinement of the response model and the removal of systematic errors now allow more detailed spectral studies of the GRS gamma-ray measurements. This refined response function was supplied to the Solar DAC at Goddard and was also made available via a web site at the University of New Hampshire.

Vestrand, W. Thomas↗
NASA NTRS1999

The Radiation Environment in Free Space and Inside Low-Earth Spacecraft's

There are three main sources of radiation in free space. These are the trapped protons and electrons, solar energetic particles, and the galactic cosmic rays. For human mission to Mars or moon, the trapped protons and electrons are of a minor concern. The flux of trapped particles at a fixed spacecraft altitude, and of galactic cosmic rays, decreases as the solar activity increases; however, the probability of a solar particle event increases as the solar activity increases. As these particles interact with the shielding material of the spacecraft and human body, they produce secondary particles, such as lighter fragments, target fragments, and neutrons. These particles can have far more damaging effect on cells than the primary particles. Thus, the radiation environment is very complex and varies with time. In this paper, we review the sources of charged-particles that contribute significantly to radiation risk to the astronauts, and estimates of exposure for some typical missions, such as Space Shuttle, International Space Station, and a human mission to Mars.

Badhwar, Gautam D.↗
DOE OSTI2024

Treatment and aging studies of GaAs(111)B substrates for van der Waals chalcogenide film growth

GaAs(111)B are commercially available substrates widely used for the growth of van der Waals chalcogenide films. Wafer-scale, high-quality crystalline films can be deposited on GaAs(111)B substrates using molecular beam epitaxy. However, two obstacles persist in the use of GaAs(111)B: first, the surface dangling bonds make it challenging for the growth of van der Waals materials; second, the As-terminated surface is prone to aging in air. This study investigated a thermal treatment method for deoxidizing GaAs(111)B substrates while simultaneously passivating the surface dangling bonds with Se. By optimizing the treatment parameters, we obtained a flat and completely deoxidized platform for subsequent film growth, with highly reproducible operations. Furthermore, through first-principle calculations, we find that the most energetically favorable surface of GaAs(111)B after Se passivation consists of 25% As atoms and 75% Se atoms. Finally, we discovered that the common storage method using food-grade vacuum packaging cannot completely prevent substrate aging, and even after thermal treatment, aging still affects subsequent growth. Therefore, we recommend using N2-purged containers for better preservation.

Engineering↗
NASA NTRS1991

Theoretical modelling of AFM for bimetallic tip-substrate interactions

Recently, a new technique for calculating the defect energetics of alloys based on Equivalent Crystal Theory was developed. This new technique successfully predicts the bulk properties for binary alloys as well as segregation energies in the dilute limit. The authors apply this limit for the calculation of energy and force as a function of separation of an atomic force microscope (AFM) tip and substrate. The study was done for different combinations of tip and sample materials. The validity of the universality discovered for the same metal interfaces is examined for the case of different metal interactions.

Bozzolo, Guillermo↗
NASA NTRS2009

Internal Charging Design Environments for the Earths Radiation Belts

Relativistic electrons in the Earth's radiation belts are a widely recognized threat to spacecraft because they penetrate lightly shielded vehicle hulls and deep into insulating materials where they accumulate to sufficient levels to produce electrostatic discharges. Strategies for evaluating the magnitude of the relativistic electron flux environment and its potential for producing ESD events are varied. Simple "rule of thumb" estimates such as the widely used 10(exp 10) e-/sq cm fluence within 10 hour threshold for the onset of pulsing in dielectric materials provide a quick estimate of when to expect charging issues. More sophisticated strategies based on models of the trapped electron flux within the Earth s magnetic field provide time dependent estimates of electron flux along spacecraft orbits and orbit integrate electron flux. Finally, measurements of electron flux can be used to demonstrate mean and extreme relativistic electron environments. This presentation will evaluate strategies used to specify energetic electron flux and fluence environments along spacecraft trajectories in the Earth s radiation belts.

Minow, Joseph I.↗
DOE OSTI2024

Controlled Dedoping and Redoping of N‐Doped Poly(benzodifurandione) (n‐PBDF)

Abstract The doping levels of conjugated polymers significantly influence their conductivity, energetics, and optical properties. Recently, a highly conductive n‐doped polymer called poly (3,7‐dihydrobenzo[1,2‐b:4,5‐b′]difuran‐2,6‐dione) (poly(benzodifurandione), n‐PBDF) is discovered, opening new possibilities for n‐type conducting polymers in printed electronics and other fields. Controlling the doping level of n‐PBDF is of great interest due to its wide range of potential applications. Here controlled dedoping and redoping of n‐PBDF is reported and a mechanistic understating of such a process is provided. Dedoping occurs through electron transfer and proton capture, wherein the ionic dopants, tris(4‐bromophenyl)ammoniumyl hexachloroantimonate (Magic Blue), exhibit efficient proton capture ability and stronger interaction with n‐PBDF, resulting in high dedoping efficiency. Moreover, chemically dedoped PBDF can be redoped using various proton‐coupled electron transfer agents. By manipulating the doping levels of n‐PBDF thin films, ranging from highly doped to dedoped states, the system demonstrates controllable conductivity in five orders of magnitude, adjustable optical properties, and energetics. As a result, these characteristics demonstrate the potential applications of n‐PBDF in organic electrochemical transistors and thermoelectrics.

Chemistry↗
DOE OSTI2020

The correlation between N deficiency and the mechanical properties of the Ti 2 AlNy MAX phase

The role of X deficiency on the mechanical properties of MAX phases was studied by synthesizing Ti 2 AlN through powder metallurgy in stoichiometric and sub/extra-stoichiometric nitrogen compositions. XRD analyses and ab initio calculations indicate that nitrogen vacancies result in a lattice contraction predominantly along the c-axis. The elastic moduli and intrinsic hardness of substoichiometric Ti 2 AlN 0.9 measured from nanoindentation tests are shown to be slightly smaller than that of Ti 2 AlN. The key mechanical indexes, bulk (B), shear (G) and Young’s (E) moduli as well as the hardness variation are calculated in density functional theory, and show different responses depending on the concentration of N vacancies. Overall, this joint experimental and theoretical study provides a full understanding of the energetics, chemical bonding, electronic structure, and mechanics of the N deficient MAX phases which would increase the application of nitride ceramics.

36 MATERIALS SCIENCE↗