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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Controlling microstructure and B2 ordering kinetics in Fe–Al system through additive manufacturing

Multi-material fabrication between steel and aluminum is challenging because of the formation of several intermetallic phases. Embrittling B2 ordered intermetallics form in the steel rich side and are stable till about 60% of Al dilution in steel. In this work by using multi-length scale characterization coupled with integrated computational process and thermokinetic modeling, we show that the ordered B2 intermetallics in the steel rich side of the Fe–Al system forms via a nucleation and growth mechanism. The extent of B2 ordered intermetallics can be controlled by modifying the directed energy deposition-additive manufacturing (DED-AM) process parameters. Our findings lay the foundation for enabling fabrication of crack-free functionally graded compositions between the two alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis, structure, and optical properties of BiCuOCh (Ch=S, Se, and Te)

Crystals of BiCuOSe were grown from a salt flux, and the crystal structure was determined by single-crystal X-ray diffraction. BiCuOSe adopts the tetragonal layered structure of LnCuOCh (Ln=lanthanide; Ch=S, Se, and Te) with bond lengths and bond angles in good agreement with those published for powders. Powders comprising mixed chalcogenides across the series BiCuOCh (Ch=S, Se, and Te) were made by reacting Bi{sub 2}O{sub 2}Ch and Cu{sub 2}Ch. Band gaps determined via infrared diffuse reflectance from powders are E{sub g}=0.82 eV for BiCuOSe, 0.89 eV for BiCuOS{sub 0.5}Se{sub 0.5}, and 1.07 eV for BiCuOS. The band gap of BiCuOSe inferred from infrared transmission measurements on single crystals is in good agreement with the value obtained from diffuse reflectance from the powder. - Graphical abstract: IR absorption of BiCuOCh powders from diffuse reflection (left scale) and polished BiCuOSe single crystal from transmission (right scale). Spectra are normalized to the maximum absorption. Inset: band gap as a function of composition. Highlights: Black-Right-Pointing-Pointer BiCuOSe single crystals are synthesized, and the band gap is measured by direct transmission. Black-Right-Pointing-Pointer A new powder synthesis of BiCuOCh{sub 1-x}Ch Prime {sub x} is demonstrated. Black-Right-Pointing-Pointer Band gaps of BiCuO(S{sub 1-x}Se{sub x}) are determined from diffuse reflection from powders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Towards new binary compounds: Synthesis of amorphous phosphorus carbide by pulsed laser deposition

We have recently undertaken comprehensive computational studies predicting possible crystal structures of the as yet unknown phosphorus carbide as a function of composition. In this work, we report the synthesis of amorphous phosphorus-carbon films by pulsed laser deposition. The local bonding environments of carbon and phosphorus in the synthesised materials have been analysed by x-ray photoelectron spectroscopy; we have found strong evidence for the formation of direct P-C bonding and hence phosphorus carbide. There is a good agreement between the bonding environments found in this phosphorus carbide material and those predicted in the computational work. In particular, the local bonding environments are consistent with those found in the {beta}-InS-like structures that we predict to be low in energy for phosphorus:carbon ratios between 0.25 and 1. Highlights: Black-Right-Pointing-Pointer We have synthesised amorphous phosphorus-carbon films by pulsed laser deposition. Black-Right-Pointing-Pointer X-ray photoelectron spectroscopy results indicate formation of direct P-C bonds and hence phosphorus carbide. Black-Right-Pointing-Pointer Local bonding environments are consistent with those in predicted structures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Diffusion model of the non-stoichiometric uranium dioxide

Uranium dioxide (UO{sub 2}), which is used in light water reactors, exhibits a large range of non-stoichiometry over a wide temperature scale up to 2000 K. Understanding diffusion behavior of uranium oxides under such conditions is essential to ensure safe reactor operation. The current understanding of diffusion properties is largely limited by the stoichiometric deviations inherent to the fuel. The present DICTRA-based model considers diffusion across non-stoichiometric ranges described by experimentally available data. A vacancy and interstitial model of diffusion is applied to the U–O system as a function of its defect structure derived from CALPHAD-type thermodynamic descriptions. Oxygen and uranium self and tracer diffusion coefficients are assessed for the construction of a mobility database. Chemical diffusion coefficients of oxygen are derived with respect to the Darken relation and migration energies of defects are evaluated as a function of stoichiometric deviation. - Graphical abstract: Complete description of Oxygen–Uranium diffusion as a function of composition at various temperatures according to the developed Dictra model. - Highlights: • Assessment of a uranium–oxygen diffusion model with Dictra. • Complete description of U–O diffusion over wide temperature and composition range. • Oxygen model includes terms for interstitial and vacancy migration. • Interaction terms between defects help describe non-stoichiometric domain of UO{sub 2±x}. • Uranium model is separated into mobility terms for the cationic species.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Hydrogenation induced structure and property changes in GdGa

Hydrides GdGaH{sub x} were obtained by exposing the Zintl phase GdGa with the CrB structure to a hydrogen atmosphere at pressures from 1.5 to 50 bar and temperatures from 50 to 500 °C. Structural analysis by powder X-ray diffraction suggests that conditions with hydrogen pressures in a range between 15 and 50 bar and temperatures below 500 °C afford a uniform hydride phase with the NdGaH{sub 1.66} structure (Cmcm, a=3.9867(7) Å, b=12.024(2) Å, c=4.1009(6) Å) which hosts H in two distinct positions, H1 and H2. H1 is coordinated in a tetrahedral fashion by Gd atoms, whereas H2 atoms are inserted between Ga atoms. The assignment of the NdGaH{sub 1.66} structure is corroborated by first principles DFT calculations. Modeling of phase and structure stability as a function of composition resulted in excellent agreement with experimental lattice parameters when x=1.66 and revealed the presence of five-atom moieties Ga-H2-Ga-H2-Ga in GdGaH{sub 1.66}. From in situ powder X-ray diffraction using synchrotron radiation it was established that hydrogenation at temperatures above 200 °C affords a hydride with x≈1.3, which is stable up to 500 °C, and that additional H absorption, yielding GdGaH{sub 1.66}, takes place at lower temperatures. Consequently, GdGaH{sub 1.66} desorbs H above T=200 °C. Without the presence of hydrogen, hydrides GdGaH{sub x} decompose at temperatures above 300 °C into GdH{sub 2} and an unidentified Gd-Ga intermetallics. Thus the hydrogenation of GdGa is not reversible. From magnetic measurements the Curie-Weiss constant and effective magnetic moment of GdGaH{sub 1.66} were obtained. The former indicates antiferromagnetic interactions, the latter attains a value of ~8 μ{sub B} which is typical for compounds containing Gd{sup 3+}ions. - Graphical abstract: Ferromagnetic GdGa absorbs hydrogen in two steps to yield antiferromagnetic GdGaH{sub 1.66}. Display Omitted - Highlights: • Elucidation of hydrogen uptake behavior of the rare earth gallide GdGa by in situ diffraction. • H-incorporation in GdGa leads to the formation of chain-like polyanions Ga-H-Ga-H-Ga. • H-incorporation in GdGa changes magnetism from ferromagnetic to antiferromagnetic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

On the kinetics of transgranular particle embrittlement during simulated carburizing in steel containing grain-refining additions of aluminum and niobium plus aluminum

Here, the kinetics of toughness degradation resulting from transgranular particle embrittlement are evaluated as a function of composition and processing history for simulated carburizing operations in air-melt steel containing grain-refining additions of aluminum and aluminum plus niobium. The kinetics of particle embrittlement are inherently linked to the ripening of AlN precipitates after extended austenitization in steel containing carbon contents representative of both the case and core of a carburized component. Embrittlement in steel containing AlN occurs with an activation energy similar to the value for aluminum diffusion in austenite, although an AlN volume fraction effect on the embrittlement kinetics is manifested as decreases in activation energy with decreases in the [Al]/[N] ratio of steel. In contrast, the presence of niobium substantially retards the kinetics of particle embrittlement in steel containing 120–200 ppm N. Observations of AlN precipitates coated with Nb(C,N) indicate that the decreases in embrittlement kinetics are related to a reduction in the potential for AlN ripening during austenitization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Switchgrass rhizospheres stimulate microbial biomass but deplete microbial necromass in agricultural soils of the upper Midwest, USA

Rhizosphere microbial communities play an essential role in determining plant productivity, particularly in agriculturally marginal environments. Perennial plants like switchgrass (Panicum virgatum) are thought to particularly influence microbial community composition and function within their rhizosphere. We compared microbial communities in switchgrass rhizospheres and their associated bulk soils in two regions of the U.S. upper Midwest (Michigan and Wisconsin) with contrasting soil types, and at two site types with differing switchgrass establishment ages and management intensities. We characterized microbial communities with a range of culture-independent methods, including amplicon sequencing of 16S/18S rRNA and nifH genes, and membrane lipid profiling. In addition, we quantified abundances of soil amino sugars, a time-integrative indicator of microbial necromass. We found that amino sugar contents and microbial lipid profiles differed between rhizosphere and bulk soils, while DNA-based assays did not provide this discriminatory power. Differences between rhizosphere and bulk soils were not significantly affected by region or site type. Rhizosphere soils had higher microbial lipid abundances, particularly those associated with arbuscular mycorrhizal fungi and Gram-negative bacteria, while amino sugar abundances decreased in the rhizosphere. In conclusion, our findings suggest switchgrass rhizospheres systematically stimulate microbial growth and microbial residue turnover.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Active populations and growth of soil microorganisms are framed by mean annual precipitation in three California annual grasslands

Climate influences soil microbial composition and function, but the relative importance of a site's historic climate versus its more immediate environmental conditions is unclear. Using quantitative stable isotope probing (qSIP), we characterized actively growing soil microbial communities and soil properties in three California annual grasslands that span a rainfall gradient and have developed on similar parent material. The soils were assayed in the wet winter season, when environmental conditions are most similar across sites. Since growing populations might be expected to be most responsive to contemporary environmental conditions, we hypothesized that the structure of growing microbial communities would be more similar across the gradient than that of total communities (i.e., including non-growing populations). In addition, we hypothesized that population growth rates would be slowest in the driest site, reflecting a legacy effect of low soil moisture on microbial growth. Soils along the rainfall gradient differed in pH, texture, and cation exchange capacity, but not in total C, C:N or dominant minerals. The radiocarbon (14C) age of soil C (reflecting turnover time) increased with mean annual precipitation but soil respiration was uniformly modern, reflecting microbial reliance on recent C inputs across the sites. The structure of both total and growing microbial communities differed across sites. Across major microbial phyla, including the Actinobacteria, Acidobacteria, Bacteroidetes, Gemmatimonadetes and Proteobacteria, bacterial growth rates were consistently lower in the site with the lowest mean annual precipitation. Taxa that were growing at the dry site alone grew more slowly than taxa that grew at multiple sites. These results reflect the influence of climate history and point to the role of environmental filtering at the driest site in shaping its slower growing microbial community, possibly reflecting adaptation to repeated exposure to water stress. Lastly, across taxa, the growth rate of a taxon at one site was correlated with its growth rate in the other sites. Furthermore, this growth rate coherence is likely a consequence of genetically determined physiological traits and is consistent with the idea that evolutionary history constrains growth rate.

Environmental filtering↗
DOE OSTI2023

Manganese effects on plant residue decomposition and carbon distribution in soil fractions depend on soil nitrogen availability

Recent studies have highlighted the critical role of manganese (Mn) in plant litter decomposition and soil organic carbon (C) cycling in forest ecosystems. Long term nitrogen (N) deposition and N fertilization can increase soil acidity and mobilize bioavailable Mn (Mn 2+ ) in soil. However, no studies have examined the interactive effect of N and Mn fertilization on litter decomposition and carbon distribution in agricultural soils, despite agroecosystems being subject to both N and Mn management. We hypothesized that increased soil N and Mn availability would accelerate plant residue decomposition and transfer of its C to mineral-associated organic matter (MAOM), and that the combined effect of Mn and N enrichment would be greater than the individual effect. Here, we conducted a laboratory incubation experiment by adding 13 C-labeled residue of perennial grass Glyceria striata (Lam.) to agricultural soils that had received 225 kg N ha –1 yr –1 for 27 years (N 1 ) and comparable soils that received no N (N 0 ). Before the experiment, these soils also received three levels of dissolved Mn 2+ , designated M 0 (no additional Mn), M 1 (50 mg kg –1 ), or M 2 (250 mg kg –1 ). We measured total CO 2 production as well as distribution of 13 C from the residue into CO 2 , particulate organic matter (POM), MAOM, and dissolved organic carbon (DOC) over a 1-year period. Manganese amendments significantly increased CO 2 production from residue decomposition in the N 1 soil, but no such effect was observed in the N 0 soil. Manganese also accelerated the loss of residue-derived C from POM and DOC, but increased its recovery in MAOM. However, the positive effect of added Mn in decomposition and recovery in MAOM in the presence of N fertilization occurred only during the initial 30-day decomposition period, where M 2 showed a 12% increase in cumulative CO 2 production from residue, 8% increase in POM loss, and 43% increase in recovery of residue C in MAOM compared to M 0 . For M 1 , only CO 2 emission from residue was significantly higher than Mo during this period. At 365 days M 2 showed 8% increase in CO 2 production, 1% increase in POM loss, and 16% increase in recovery of residue C in MAOM compared to M 0 , but none of these were statistically significant (p < 0.05). This study adds to the growing evidence that increasing Mn availability enhances plant litter decomposition. However, the occurrence and magnitude of Mn-induced stimulation of decomposition is context specific. Further investigation with greater temporal resolution, involving a multitude of litter and soil types and including microbial compositional and functional characterization, is recommended to fully elucidate the interactive role of Mn and N on C cycling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Soft X-ray absorption spectroscopy investigation of the surface chemistry and treatments of copper indium gallium diselenide (CIGS)

The surface and near surface structure of copper-indium-gallium-selenide (CIGS) absorber layers is integral to the producing a high-quality photovoltaic junction. By using X-ray absorption spectroscopy (XAS) and monitoring multiple elemental absorption edges with both theory and experiment, we are able to identify several features of the surface of CIGS as a function of composition and surface treatments. The XAS data shows trends in the near surface region of oxygen, copper, indium and gallium species as the copper content is varied in the films. The oxygen surface species are also monitored through a series of experiments that systematically investigates the effects of water and various solutions of: ammonium hydroxide, cadmium sulfate, and thiourea. These being components of cadmium sulfide chemical bath deposition (CBD). Characteristics of the CBD are correlated with a restorative effect that produces as normalized, uniform surface chemistry as measured by XAS. This surface chemistry is found in CIGS solar cells with excellent power conversion efficiency (<19%). The results provide new insight for CIGS processing strategies that seek to replace CBD and/or cadmium sulfide.

14 SOLAR ENERGY↗
DOE OSTI2011

Integrated experimental and modeling study of the ionic conductivity of samaria-doped ceria thin films

Oxygen diffusion and ionic conductivity of samaria-doped ceria (SDC) thin films have been studied as a function of composition using experiment and atomistic simulation. SDC thin films were grown on Al2O3 (0001) substrates by oxygen plasma-assisted molecular beam epitaxy (OPA-MBE) technique. The experimental results show a peak in electrical conductivity of SDC at 15 mol% Sm2O3. The oxygen diffusion coefficient obtained from molecular dynamics simulation of the same system shows a peak at about 13 mol% Sm2O3. The activation energy for oxygen diffusion was found to be in the range from 0.8 to 1.0 eV by simulations depending on the Sm2O3 content, which compares well with the range from 0.6 to 0.9 eV given by the experimental work. The simulations also show that oxygen vacancies prefer Sm3+ ions as first neighbors over Ce4+ ions. The present results reveal that the optimum samaria content for ionic conductivity in single crystals of SDC is less than that in polycrystals, which can be related to the preferential segregation of dopant cations to grain boundaries in polycrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

23 Na nuclear magnetic resonance study of yNa 2 S +(1-y)[xSiS 2 + (1-x)PS 5/2 ] glassy solid electrolytes

23 Na NMR spin lattice relaxation times, T 1 , and central linewidths were obtained for y Na 2 S +(1-y)[xSiS 2 + (1-x)PS 5/2 ] glassy solid electrolytes for two series of glasses, y=0.5 and 0.67, and x=0.1, 0.3, 0.5, 0.7, and 0.9. No pronounced mixed glass former effect in the activation energy was recorded within experimental uncertainty for either series of glasses. Energy barriers to sodium motion were calculated using the Anderson-Stuart model for the y=0.67 sample, and the results suggested that the energy barriers as a function of composition are strongly influenced by the dielectric constant of these glasses. DC Na + ion conductivity values calculated using NMR-derived correlation times, an available Na + ion site coordination number in the range z=3–4, and an energy cutoff determined from the critical percolation threshold, were in agreement with the increasing trend in the experimental values for the y=0.67 glasses. Using the same model, the conductivity values were calculated for the y=0.50 glasses, which have as yet to be measured, and these revealed a decreasing conductivity as x increased. Sodium NMR second moment studies showed that the cation spatial arrangement followed a homogeneous distribution for y=0.50 and 0.67 samples over most of the composition range, but deviated significantly away from this above a sodium concentration of 1.85 ×10 28 m -3 , implying a tendency for sodium to cluster under these conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Understanding the Reactions Between Fe and Se Binary Diffusion Couples

Spurred by recent discoveries of high-temperature superconductivity in Fe-Se based materials, the magnetic, electronic, and catalytic properties of iron-chalcogenides have drawn significant attention. Furthermore, much remains to be understood about the sequence of phase formation in these systems. In this work, we shed light on this issue by preparing a series of binary Fe-Se ultrathin diffusion couples via designed thin film precursors and investigating their structural evolution as a function of composition and annealing temperature. Two previously unreported Fe-Se phases crystallized during the deposition process on a nominally room-temperature Si substrate in the 27-33% and 37-47% Fe (atomic percent) composition regimes. Both phases completely decompose after annealing to 200°C in a nitrogen glovebox. At higher temperatures, the sequence of phase formation is governed by Se loss in the annealing process, consistent with what would be expected from the phase diagram. Films rich in Fe (53-59% Fe) crystalized during deposition as β-FeSe (P4/nmm) with preferred c-axis orientation to the amorphous SiO 2 substrate surface, providing a means to non-epitaxial self-assembly of crystallographically aligned, iron-rich β-FeSe for future research. Our findings suggest the crystallization of binary Fe-Se compounds at room temperature via near diffusionless transformations should be a significant consideration in future attempts to prepare metastable ternary and higher order compounds containing Fe and Se.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Thin-Film Stabilization and Magnetism of η -Carbide-Type Iron Nitrides

Transition-metal nitrides in ..eta..-carbide-type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries among competing phases. Here, we report the thin-film synthesis and phase-stability mapping of the ..eta..-nitride systems Fe-W-N and Fe-Mo-N. Amorphous Fe-M-N (M = W, Mo) combinatorial libraries deposited by reactive cosputtering crystallize upon rapid thermal annealing, enabling systematic identification of synthesis windows as a function of composition and annealing temperature. Using laboratory powder X-ray diffraction and synchrotron grazing incidence wide-angle X-ray scattering, we establish that Fe 3 Mo 3 N-based ..eta..-carbide phases form over a substantially broader compositional and thermal range than W-based compositions, where ..eta.. structures are stabilized only when the films are Fe-rich. These trends are rationalized using mixed chemical-potential vs composition phase diagrams that capture the narrow nitrogen chemical-potential stability of ..eta..-nitrides. Magnetic measurements reveal that ferromagnetism is induced in Fe-rich Fe 3.54 Mo 2.46 N with a small exchange-bias-like response that is absent in Fe 3 W 3 N-based compositions, highlighting the sensitivity of magnetic behavior to modest deviations from stoichiometry. This work establishes practical thin-film synthesis routes for ..eta..-nitride materials and demonstrates how composition can be tuned to access emergent magnetic phenomena in these complex nitrides.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Computational Modeling of Realistic Cell Membranes

Cell membranes contain a large variety of lipid types and are crowded with proteins, endowing them with the plasticity needed to fulfill their key roles in cell functioning. The compositional complexity of cellular membranes gives rise to a heterogeneous lateral organization, which is still poorly understood. Computational models, in particular molecular dynamics simulations and related techniques, have provided important insight into the organizational principles of cell membranes over the past decades. Now, we are witnessing a transition from simulations of simpler membrane models to multicomponent systems, culminating in realistic models of an increasing variety of cell types and organelles. Here, we review the state of the art in the field of realistic membrane simulations and discuss the current limitations and challenges ahead.

59 BASIC BIOLOGICAL SCIENCES↗