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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

TeV gamma rays from Galactic Center pulsars

Measurements of the nearby pulsars Geminga and B0656+14 by the HAWC and Milagro telescopes have revealed the presence of bright TeV-emitting halos surrounding these objects. If young and middle-aged pulsars near the Galactic Center transfer a similar fraction of their energy into TeV photons, then these sources could plausibly dominate the emission that is observed by HESS and other ground-based telescopes from the innermost $\sim$$10^2$ parsecs of the Milky Way. In particular, both the spectral shape and the angular extent of this emission is consistent with TeV halos produced by a population of pulsars, although the reported correlation of this emission with the distribution of molecular gas suggests that diffuse hadronic processes also must contribute. The overall flux of this emission requires a birth rate of ~100-1000 neutron stars per Myr near the Galactic Center, in good agreement with recent estimates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Microstructure evolution during annealing of TiAl/NiCoCrAl multilayer composite prepared by EB-PVD

TiAl/NiCoCrAl laminate composite sheet with a thickness of 0.4–0.6 mm as well as a dimension of 150 mm × 100 mm was fabricated successfully by using electron beam physical vapor deposition (EB-PVD) method. The annealing treatment was processed at 1123 and 1323 K for 3 h in a high vacuum atmosphere, respectively. The phase composition and microstructure of TiAl/NiCoCrAl microlaminated sheet have been analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Based on the sheet characterization and results of the microstructure evolution during annealing treatment process, the diffusion mechanism of interfacial reaction in TiAl/NiCoCrAl microlaminate was investigated and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Interfacial microstructure and properties of copper clad steel produced using friction stir welding versus gas metal arc welding

A preliminary study compares the feasibility and microstructures of pure copper claddings produced on a pressure vessel A516 Gr. 70 steel plate, using friction stir welding versus gas metal arc welding. A combination of optical and scanning electron microscopy is used to characterize the grain structures in both the copper cladding and heat affected zone in the steel near the fusion line. The friction stir welding technique produces copper cladding with a grain size of around 25 μm, and no evidence of liquid copper penetration into the steel. The gas metal arc welding of copper cladding exhibits grain sizes over 1 mm, and with surface microcracks as well as penetration of liquid copper up to 50 μm into the steel substrate. Transmission electron microscopy reveals that metallurgical bonding is produced in both processes. Increased diffusion of Mn and Si into the copper cladding occurs when using gas metal arc welding, although some nano-pores were detected in the FSW joint interface. - Highlights: • Cladding of steel with pure copper is possible using either FSW or GMAW. • The FSW yielded a finer grain structure in the copper, with no evidence of cracking. • The FSW joint contains some evidence of nano-pores at the interface of the steel/copper. • Copper cladding by GMAW contained surface cracks attributed to high thermal stresses. • The steel adjacent to the fusion line maintained a hardness value below 248 HV.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Uncovering metallic glasses hidden vacancy-like motifs using machine learning

Vacancies are a ubiquitous type of defect in crystalline materials that can affect their properties and behavior, including atomic diffusivity, deformation processes, thermal conductivity, and electrical conductivity. While well-defined in crystals, it is challenging to identify such topological footprints in the amorphous structure of metallic glasses (MGs). Here, we uncover an unforeseen vacancy-like structural motif named Q7, which refers to an atomic Voronoi polyhedron with seven quadrangular faces, by investigating MG local atomic configurations with the help of machine learning. The Q7 motif exhibits characteristics similar to crystalline vacancies and plays a significant role in short-range structural disorder in MGs. The atoms at the center of the Q7 motif display larger local entropy, atomic volume, and local tension. Additionally, its concentration follows an Arrhenius-like relationship with temperature, accurately indicating the glass transition temperature, and is strongly correlated with the yield and failure of MGs during mechanical deformation. The discovery of the Q7 motif provides new insights into understanding the intricate relationship between local disorder and structural relaxation in MGs, offering a remarkable ability to predict their thermal and mechanical behavior. This potentially paves the way for enhancements in the design and manufacturing processes of MGs and other amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mineral properties, microbes, transport, and plant-input profiles control vertical distribution and age of soil carbon stocks

The role of organo-mineral interactions, microbial dynamics, and vertical plant input profiles are hypothesized to be important in controlling soil organic matter (SOM) stocks and dynamics. In this paper, to test this hypothesis, we enhanced and applied a model (Biotic and Abiotic Model of SOM – BAMS1) that represents microbial dynamics and organo-mineral interactions integrated with a multiphase reactive transport solver for variably saturated porous media. The model represents aqueous chemistry, aqueous advection and diffusion, gaseous diffusion, sorption processes, bacterial and fungal activity, and archetypal monomer- and polymer-carbon substrate groups, including dead cell wall material. This model structure is fundamentally different, and produces different SOM dynamics, than the pseudo-first order relationships that are used in most site- and global-scale terrestrial SOM models. We simulated two grasslands, a seven-site chronosequence (~3.9–240 Ky) in Northern California, and a Russian Chernozem site where soils were sampled 100 years apart. We calibrated the model's vertically-resolved soil bulk specific surface area (SBSSA) using observed bulk SOM content, and then tested the model against observed Δ 14 C profiles. The modeled microbial processes, organo-mineral interactions, and vertical aqueous transport produced realistic vertically-resolved predictions of bulk SOM content, Δ 14 C values of SOM, lignin content, and fungi-to-aerobic bacteria biomass ratios. Using sensitivity analyses, we found that vertical carbon input profiles were important controls over the Δ 14 C depth distribution. Shallower carbon input profiles lead to older carbon at depth. In addition, the SBSSA was the dominant control over the magnitude and vertical distribution of SOM stocks. Finally, the findings of this study demonstrate the value of explicitly incorporating microbial activity, sorption, and vertical transport into land models to predict SOM dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model

Understanding the kinetics of toxic ion reactions with ferrihydrite is crucial for predicting the dynamic behavior of contaminants in soil environments. In this study, the kinetics of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite were investigated with a combination of laboratory macroscopic experiments, microscopic investigation and mechanistic modeling. The rates of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite, as systematically studied using a stirred-flow method, was highly dependent on the reaction pH and metal concentrations and varied significantly among four metals. Spherical aberration-corrected scanning transmission electron microscopy (Cs-STEM) showed, at sub-nano scales, all four metals were distributed within the ferrihydrite particle aggregates homogeneously after adsorption reactions, with no evidence of surface diffusion-controlled processes. Based on experimental results, we developed a unifying kinetics model for both cation and oxyanion adsorption/desorption on ferrihydrite based on the mechanistic-based equilibrium model CD-MUSIC. Overall, the model described the kinetic results well, and we quantitatively demonstrated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites affected the adsorption and desorption rates. Our results provided a unifying quantitative modeling method for the kinetics of both cation and oxyanion adsorption/desorption on iron minerals.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Stress-Induced Structural Transformations in Au Nanocrystals

Nanocrystals can exist in multiply twinned structures like icosahedron or single crystalline structures like cuboctahedron. Transformations between these structures can proceed through diffusion or displacive motion. Experimental studies on nanocrystal structural transformations have focused on high-temperature diffusion-mediated processes. Limited experimental evidence of displacive motion exists. We report structural transformation of 6 nm Au nanocrystals under nonhydrostatic pressure of 7.7 GPa in a diamond anvil cell that is driven by displacive motion. X-ray diffraction and transmission electron microscopy were used to detect the structural transformation from multiply twinned to single crystalline. Single crystalline nanocrystals were recovered after unloading, then quickly reverted to the multiply twinned state after dispersion in toluene. Furthermore, the dynamics of recovery was captured using TEM which showed surface recrystallization and rapid twin boundary motion. Molecular dynamics simulations showed that twin boundaries are unstable due to defects nucleated from the interior of the nanocrystal.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Designing MOFs-Derived FeS 2 @Carbon Composites for High-Rate Sodium Ion Storage with Capacitive Contributions

We present that sodium-ion batteries suffer the disadvantages of poor rate performance and cycling stability due to its sluggish sodiation kinetics. A rational design strategy for both materials compositions and structures has been proposed to meet these challenges. Herein, a triple-component composite derived from metal organic frameworks, comprising FeS 2 , nitrogen sulfur co-doped porous carbon, and reduced graphene oxide (FeS 2 @NSC/G), has been successfully synthesized. With the capacities contributions from different sodium storage routes (diffusion-controlled processes and surface capacitive processes) at varies rate conditions, it is aiming to make full use of each component in the electrode composite and their unique porous structures. Expected electrode properties have been achieved and related electrochemical could behaviors have also been investigated. Finally, the strategy would present a promising thought for composites design, which enhance high-rate electrochemical energy storage performances.

25 ENERGY STORAGE↗
DOE OSTI2024

Stabilization of the Active Ruthenium Oxycarbonate Phase for Low-Temperature CO 2 Methanation

Interstitial carbon-doped RuO 2 catalyst with the newly reported ruthenium oxycarbonate phase is a key component for low-temperature CO 2 methanation. However, a crucial factor is the stability of interstitial carbon atoms, which can cause catalyst deactivation when removed during the reaction. In this work, the stabilization mechanism of the ruthenium oxycarbonate active phase under reaction conditions is studied by combining advanced operando spectroscopic tools with catalytic studies. Three sequential processes: carbon diffusion, metal oxide reduction, and decomposition of the oxycarbonate phase and their influence by the reaction conditions, are discussed. We present how the reaction variables and catalyst composition can promote carbon diffusion, stabilizing the oxycarbonate catalytically active phase under steady-state reaction conditions and maintaining catalyst activity and stability over long operation times. In addition, insights into the reaction mechanism and a detailed analysis of the catalyst composition that identifies an adequate balance between the two phases, i.e., ruthenium oxycarbonate and ruthenium metal, are provided to ensure an optimum catalytic behavior.

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

Revealing Reaction Pathways of Collective Substituted Iron Fluoride Electrode for Lithium Ion Batteries

Metal fluorides present a high redox potential among the conversion-type compounds, which make them specially work as cathode materials of lithium ion batteries. To mitigate the notorious cycling instability of conversion-type materials, substitutions of anion and cation have been proposed but the role of foreign elements in reaction pathway is not fully evaluated. In this work, we explored the lithiation pathway of a rutile-Fe 0.9 Co 0.1 OF cathode with multimodal analysis, including ex situ and in situ transmission electron microscopy and synchrotron X-ray techniques. Our work revealed a prolonged intercalation–extrusion–cation disordering process during phase transformations from the rutile phase to rocksalt phase, which microscopically corresponds to topotactic rearrangement of Fe/Co–O/F octahedra. During this process, the diffusion channels of lithium transformed from 3D to 2D while the corner-sharing octahedron changed to edge-sharing octahedron. DFT calculations indicate that the Co and O cosubstitution of the Fe 0.9 Co 0.1 OF cathode can improve its structural stability by stabilizing the thermodynamic semistable phases and reducing the thermodynamic potentials. We anticipate that our study will inspire further explorations on untraditional intercalation systems for secondary battery applications.

25 ENERGY STORAGE↗
DOE OSTI2017

Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries

LiNi 1/3 Mn 1/3 Co 1/3 O 2 (NMC333) layered cathode is often fabricated as secondary particles of consisting of densely packed primary particles, which offers advantage of high energy density and alleviation of cathode side reactions/corrosions, but introduces other drawbacks, such as intergranular cracking. Here, we report unexpected observations on the nucleation and growth of intragranular cracks in the commercial NMC333 layered cathode by using advanced S/TEM. We found that the formation of the intragranular cracks is directly associated with high voltage cycling, which is an electrochemically driven and diffusion controlled process. The intragranular cracks were noticed to be characteristically initiated from grain interior, a consequence of dislocation based crack incubation mechanism. This observation is in sharp contrast with the general theoretical models, predicting the initiation of intragranular cracks from grain boundaries or particle surface. As a result, our study indicates that maintain a structural stability is the key step toward high voltage operation of layered cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2013

Cyclic voltammetric study of Co-Ni-Fe alloys electrodeposition in sulfate medium

Electrochemical technique has been used to study the electrodeposition of cobalt, nickel, iron and Co-Ni-Fe alloy on indium tin oxide (ITO) coated glass substrate. To obtain the nucleation mechanism, cyclic voltammetry is used to characterize the Co-Ni-Fe system. The scanning rate effect on the deposition process was investigated. Deposition of single metal occurs at potential values more positive than that estimated stability potential. Based on the cyclic voltammetry results, the electrodeposition of cobalt, nickel, iron and Co-Ni-Fe alloy clearly show that the process of diffusion occurs is controlled by the typical nucleation mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Comprehensive study of Al-induced layer-exchange growth for orientation-controlled Si crystals on SiO{sub 2} substrates

Orientation-controlled crystalline Si films on insulating substrates are strongly required to achieve high-performance thin-film devices for next-generation electronics. We have comprehensively investigated the layer-exchange kinetics of Al-induced crystallization (AIC) in stacked structures, i.e., amorphous-Si/Al-oxide/Al/SiO{sub 2}-substrates, as a function of the air-exposure time of Al surfaces (t{sub air}: 0–24 h) to form Al-oxide interface-layers, the thickness of Al and Si layers (d{sub Al,} d{sub Si}: 50–200 nm), the annealing temperature (450–500 °C), and the annealing time (0–50 h). It has been clarified that longer t{sub air} (>60 min) and/or thinner d{sub Al} and d{sub Si} (<50 nm) lead to the (111) oriented growth; in contrast, shorter t{sub air} (<60 min) and/or thicker d{sub Al} and d{sub Si} (>100 nm) lead to the (100) oriented growth. No correlation between the annealing temperature and the crystal orientation is observed. Detailed analysis reveals that the layer-exchange kinetics are dominated by “supply-limited” processing, i.e., diffusion of Si atoms into Al layers through Al-oxide layer. Based on the growth rate dependent Si concentration profiles in Al layers, and the free-energy of Si at Al-oxide/Al or Al/SiO{sub 2} interfaces, a comprehensive model for layer-exchange growth is proposed. This well explains the experimental results of not only Si-AIC but also another material system such as gold-induced crystallization of Ge. In this way, a growth technique achieving the orientation-controlled Si crystals on insulating substrates is established from both technological and scientific points of view.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Ultrahigh thermal conductivity of isotopically enriched silicon

Most of the stable elements possess two and more stable isotopes. The physical properties of materials composed of such elements depend on the isotopic abundance to some extent. A remarkably robust isotope effect is observed in the phonon thermal conductivity, the principal mechanism of heat conduction in nonmetallic crystals. An isotopic disorder due to random distribution of the isotopes in the crystal lattice sites results in a rather strong phonon scattering and, consequently, in a reduction of thermal conductivity. In this paper, we present new results of accurate and precise measurements of thermal conductivity κ( T ) for silicon single crystals having three different isotopic compositions at temperatures T from 2.4 to 420 K. The highly enriched crystal containing 99.995% of 28 Si, which is one of the most perfect crystals ever synthesized, demonstrates a thermal conductivity of about 450 ± 10 W cm -1 K -1 at 24 K, the highest measured value among bulk dielectrics, which is ten times greater than the one for its counterpart nat Si with the natural isotopic constitution. For highly enriched crystal 28 Si and crystal nat Si, the measurements were performed for two orientations [001] and [011], a magnitude of the phonon focusing effect on thermal conductivity was determined accurately at low temperatures. The anisotropy of thermal conductivity disappears above 31 K. The influence of the boundary scattering on thermal conductivity persists sizable up to much higher temperatures (~80 K). The κ( T ) measured in this work gives the most accurate approximation of the intrinsic thermal conductivity of single crystal silicon which is determined solely by the anharmonic phonon processes and diffusive boundary scattering over a wide temperature range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Experimental evidence of low-density liquid water upon rapid decompression

Water is an extraordinary liquid, having a number of anomalous properties which become strongly enhanced in the supercooled region. Due to rapid crystallization of supercooled water, there exists a region that has been experimentally inaccessible for studying deeply supercooled bulk water. Using a rapid decompression technique integrated with in situ X-ray diffraction, we show that a high-pressure ice phase transforms to a low-density noncrystalline (LDN) form upon rapid release of pressure at temperatures of 140–165 K. The LDN subsequently crystallizes into ice-I c through a diffusion-controlled process. Together with the change in crystallization rate with temperature, the experimental evidence indicates that the LDN is a low-density liquid (LDL). The measured X-ray diffraction data show that the LDL is tetrahedrally coordinated with the tetrahedral network fully developed and clearly linked to low-density amorphous ices. On the other hand, there is a distinct difference in structure between the LDL and supercooled water or liquid water in terms of the tetrahedral order parameter.

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

Material migration in W and Mo during bubble growth and fuzz formation

Growth of helium (He) induced bubbles and fuzz in tungsten (W) and molybdenum (Mo) is investigated using samples of W films on Mo substrates and Mo films on W substrates exposed to He-containing plasma in the temperature range of 340 to 1075 K, fluence range of 1.0–14 × 10 25 He·m -2 , and incident ion energy of <50 eV. No fuzz (only up to 2 nm diameter bubbles) and no material transport occur in W films at ≤750 K, while precursors-of or fully-developed fuzz and material mixing occur in W and Mo films at ≥800 K. This suggests that fuzz forms in multi-material systems as long as one material meets the conditions for fuzz formation, namely T s / T m ~ 0.27–0.5 where T s and T m are the sample exposure and material melting temperatures, respectively. Larger He bubbles, more material mixing, and further-developed fuzz occur at higher temperature due to increased mobility of He atoms and small He clusters. Accumulation of substrate material at the surface of fuzzy W and Mo thin-film (<80 nm) samples suggests fuzz growth by material transport from the bubble layer in the bulk up to the fiber tip, likely by a two-step process: (i) diffusion of punched dislocation loops in the bulk toward the fuzz base and (ii) diffusion of adatoms along the fuzz base and fiber surface (with effective transport of adatoms upwards due to trapping of adatoms at curved surfaces of fiber tips and/or due to the continuous generation of adatoms at the fuzz base). While the bubble size and fuzz thickness increase with reduced W concentration in Mo thin-film samples at 838 K likely due to an increase in trap mutation and dislocation loop punching in Mo compared to W, the fuzz thickness decreases with reduced W concentration at 1075 K despite an increase in the bubble size likely due to slower diffusion of interstitial loops in Mo.

Physics↗
DOE OSTI2023

Injection mechanisms in a III -nitride light-emitting diode as seen by self-emissive electron microscopy

Here, we report on the investigation of an electrically biased high efficiency green III-nitride light-emitting diode (LED) by electron emission microscopy (EEM) using a low-energy electron microscope (LEEM). The surface of the LED was activated to negative electron affinity via deposition of a submonolayer of Cs. With the illumination column of the LEEM turned off, upon electrical injection of the LED, we directly image the hot electrons generated by eeh Auger-Meitner nonradiative processes that diffuse through the top p-Ga N layer and emit out the surface of the biased LED. By determining the source of emitted electrons using complementary electron emission spectroscopy measurements, EEM allows us to effectively map the carrier density within the LED. Using EEM, we observed nonelectron emitting regions with a density of approximately 3 × 10 8 cm -2 , identified as V-shaped defects (V-defects). This is confirmed through the corresponding dark spots of panchromatic cathodoluminescence measurements of the same sample and by plan-view transmission electron microscopy. The absence of electron emission at the sidewall of the V-defects can be attributed to several factors, including reduced carrier density in the sidewall quantum wells due to carriers traveling fast through the semipolar sidewalls before being injected into the planar quantum wells, the reduced population of hot electrons surviving diffusion through the thicker p-GaN filling in the V-defect before emission onto vacuum, and a smaller Auger-Meitner coefficient for the low In content semipolar sidewall quantum wells. The stronger electron emission observed at the ridges of most V-defects compared to the planar quantum well regions indicates larger local injected carrier densities, confirming that V-defect sidewalls allow for strong lateral carrier injection when compared to the weaker vertical injection away from the V-defect as evidenced by the weaker electron emission intensity away from the V-defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Model reduction methods for population dynamics with fast-switching environments: Reduced master equations, stochastic differential equations, and applications

Here we study stochastic population dynamics coupled to fast external environments and combine expansions in the inverse switching rate of the environment and a Kramers–Moyal expansion in the inverse size of the population. This leads to a series of approximation schemes, capturing both intrinsic and environmental noise. These methods provide a means of efficient simulation and we show how they can be used to obtain analytical results for the fluctuations of population dynamics in switching environments. We place the approximations in relation to existing work on piecewise-deterministic and piecewise-diffusive Markov processes. Finally, we demonstrate the accuracy and efficiency of these model-reduction methods in different research fields, including systems in biology and a model of crack propagation.

59 BASIC BIOLOGICAL SCIENCES↗