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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Microstructures and Mechanical Behavior of Ti{sub 3}SiC{sub 2}/Al{sub 2}O{sub 3}-Ni Composites Synthesized by Pulse Discharge Sintering

High-purity Ti{sub 3}SiC{sub 2} and Ti{sub 3}SiC{sub 2}/Al{sub 2}O{sub 3}-Ni composites with different Al{sub 2}O{sub 3}-Ni contents were fabricated using pulse discharge sintering (PDS) of a mechanical alloyed powder mixture. The synthesis process of monolithic Ti{sub 3}SiC{sub 2} was studied through displacement temperature–time (DTT) curve, displacement rate–time and displacement rate–temperature diagrams obtained during the PDS process. It was found that TiC{sub x} and Ti{sub 5}Si{sub 3}C{sub y} are the intermediate phases and the PDS process completed after 20 min at 1350 °C. The results showed that in Ti{sub 3}SiC{sub 2}/Al{sub 2}O{sub 3}-Ni composite, the Ni part of Al{sub 2}O{sub 3}-Ni leads to decomposition of Ti{sub 3}SiC{sub 2} to TiC{sub x}, Ti{sub 5}Si{sub 3}C{sub y} and Ni(Si){sub x}. No evidence was detected in the reaction between Al{sub 2}O{sub 3} and Ti{sub 3}SiC{sub 2}. The density and hardness of the composites are higher than monolithic Ti{sub 3}SiC{sub 2} due to the production of reinforcing phases. The composite showed lower flexural strength and higher compressive strength than monolithic Ti{sub 3}SiC{sub 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning Precursor Reactivity toward Nanometer-Size Control in Palladium Nanoparticles Studied by in Situ Small Angle X-ray Scattering

Synthesis of monodisperse nanoparticles (NPs) with precisely controlled size is critical for understanding their size-dependent properties. Although significant synthetic developments have been achieved, it is still challenging to synthesize well-defined NPs in a predictive way due to a lack of in-depth mechanistic understanding of reaction kinetics. Here we use synchrotron-based small-angle X-ray scattering (SAXS) to monitor in situ the formation of palladium (Pd) NPs through thermal decomposition of Pd–TOP (TOP: trioctylphosphine) complex via the “heat-up” method. We systematically study the effects of different ligands, including oleylamine, TOP, and oleic acid, on the formation kinetics of Pd NPs. Through quantitative analysis of the real-time SAXS data, we are able to obtain a detailed picture of the size, size distribution, and concentration of Pd NPs during the syntheses, and these results show that different ligands strongly affect the precursor reactivity. We find that oleylamine does not change the reactivity of the Pd–TOP complex but promote the formation of nuclei due to strong ligand–NP binding. On the other hand, TOP and oleic acid substantially change the precursor reactivity over more than an order of magnitude, which controls the nucleation kinetics and determines the final particle size. A theoretical model is used to demonstrate that the nucleation and growth kinetics are dependent on both precursor reactivity and ligand–NP binding affinity, thus providing a framework to explain the synthesis process and the effect of the reaction conditions. Quantitative understanding of the impacts of different ligands enables the successful synthesis of a series of monodisperse Pd NPs in the broad size range from 3 to 11 nm with nanometer-size control, which serve as a model system to study their size-dependent catalytic properties. Furthermore, the in situ SAXS probing can be readily extended to other functional NPs to greatly advance their synthetic design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Improvement of saturation magnetization of Fe nanoparticles by post-annealing in a hydrogen gas atmosphere

Fe nanoparticles (NPs) were synthesized by the thermal decomposition of Fe(CO){sub 5} and then post-annealing in a hydrogen gas atmosphere to produce highly monodisperse Fe NPs with high saturation magnetization (M{sub s}). The as-synthesized pre-anneal Fe NPs had an expanded α-Fe structure and M{sub s} was only 39% of that for bulk Fe because of the low crystallinity and the inclusion of a surfactant. Post-annealing of the Fe NPs in a hydrogen gas atmosphere at 200 °C improved the crystallinity of the Fe NPs from an amorphous-like structure to a body centered cubic (bcc) structure without any lattice expansion. This result indicates that hydrogen gas plays a significant role in improvement of the crystallinity of Fe NPs. Accompanying the improvement in crystallinity, M{sub s} for the Fe NPs increased from 86 to 190 emu/g{sub net} at 300 K, the values of which include the weight of surfactant. This enhanced M{sub s} is almost the same as that of bulk Fe (218 emu/{sub Fe}). It was concluded that the crystallinity has a significant influence on the M{sub s} of the Fe NPs because long-range ordering of the lattice can maintain strong direct exchange interactions between Fe atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical and electron transport properties of rock-salt Sc{sub 1−x}Al{sub x}N

Epitaxial single-crystal Sc{sub 1−x}Al{sub x}N ternary alloy layers deposited by magnetron co-sputtering on MgO(001) substrates at 950 °C exhibit a solid solution rock-salt phase for x = 0–0.2 without decomposition. Optical absorption indicates a linear increase in the optical gap from 2.51 eV for ScN to 3.05 eV for Sc{sub 0.8}Al{sub 0.2}N and, after correction due to the Moss-Burstein shift, a direct X point interband transition energy E{sub g}(X) = 2.15 + 2.75 x (eV). Correspondingly, the direct transition at the zone center increases with Al concentration according to E{sub g}(Γ) = 3.80 + 1.45 x (eV), as determined from a feature in the reflection spectra. All layers are degenerate n-type semiconductors with a room temperature mobility that decreases from 22 to 6.7 to 0.83 cm{sup 2}/V s as x increases from 0 to 0.11 to 0.20. The corresponding carrier densities are 9.2 × 10{sup 20}, 7.9 × 10{sup 20}, and 0.95 × 10{sup 20 }cm{sup −3} as determined from Hall measurements and consistent with optical free carrier absorption below photon energies of 1 eV. Temperature dependent transport measurements indicate metallic conduction for ScN, but weak localization that leads to a resistivity minimum at 85 and 210 K for x = 0.051 and 0.15, respectively, and a negative temperature coefficient over the entire measured 4–300 K range for Sc{sub 0.8}Al{sub 0.2}N. The decreasing mobility is attributed to alloy scattering at randomly distributed Al atoms on cation sites, which also cause the weak localization. The carrier density is primarily due to unintentional F doping from the Sc target and decreases strongly for x > 0.15, which is attributed to trapping in defect states due to the deterioration of the crystalline quality, as evidenced by the x-ray diffraction peak width that exhibits a minimum of 0.14° for x = 0.11 but increases to 0.49° for x = 0.20. This is consistent with asymmetric x-ray diffraction analyses, indicating a relaxed lattice constant that decreases from 4.511 ± 0.005 to 4.411 ± 0.004 Å for x = 0–0.2, and a biaxial in-plane compressive strain that decreases from −1.1% to −0.2% as x increases from 0 to 0.11, which is attributed to the higher Al adatom mobility, but increases again to −1.8% for x = 0.20, as x approaches the critical composition for phase separation, which causes structural instability and a higher defect density.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Processes Influencing Ozone Levels in Alaskan Forest Fires Plumes during Long-Range Transport over the North Atlantic

A case of long-range transport of a biomass burning plume from Alaska to Europe is analyzed using a Lagrangian approach. This plume was sampled several times in the free troposphere over North America, the North Atlantic and Europe by 3 different aircraft during the IGAC Lagrangian 2K4 experiment which was part of the ICARTT/ITOP measurement intensive in summer 2004. Measurements in the plume showed enhanced values of CO, VOCs and NOy, mainly in form of PAN. Observed O3 levels increased by 17 ppbv over 5 days. A photochemical trajectory model, CiTTyCAT, is used to examine processes responsible for the chemical evolution of the plume. The model was initialized with upwind data, and compared with downwind measurements. The influence of high aerosol loading on photolysis rates in the plume is investigated using in-situ aerosol measurements in the plume and lidar retrievals of optical depth as input into a photolysis code (Fast-J), run in the model. Significant impacts on photochemistry are found with a decrease of 18 percent in O3 production and 24 percent in O3 destruction over 5 days when including aerosols. The plume is found to be chemically active with large O3 increases attributed primarily to PAN decomposition during descent of the plume towards Europe. The predicted O3 changes are very dependent on temperature changes during transport, and also, on water vapor levels in the lower troposphere which can lead to O3 destruction. Simulation of mixing/dilution was necessary to reproduce observed pollutants level in the plume. Mixing was simulated using background concentrations from measurements in air masses in close proximity to the plume, and mixing timescales (averaging 6.25 days) were derived from CO changes. Observed and simulated O3/CO correlations in the plume are also compared in order to evaluate the photochemistry in the model. Observed slopes changed from negative to positive over 5 days. This change, which can be attributed largely to photochemistry, is well reproduced by multiple model runs even if slope values are slightly underestimated suggesting small underestimation of photochemical processes. The possible impact of this biomass burning plume on O3 levels in the Europe boundary layer is also examined by running the model for a further 5 days, and comparing with data collected at surface sites, such as Jungfraujoch, which showed small O3 increases and elevated CO levels. The model predicts significant changes in O3 over this 10 days due to photochemistry but the signal is largely lost due to the effects of dilution. However, measurement in several others BB plumes over Europe show that O3 impact of Alaskan fires can be punctually significant over Europe.

Real, E.↗
DOE OSTI2018

Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

Here, we present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular interactions in delocalized excited states, especially in excimers. In the EDA procedure, excited states are treated with linear response theory such as configuration interaction singles (CIS) or time-dependent density functional theory (TDDFT), and absolutely localized molecular orbitals (ALMOs) are used to define the intermediate (frozen, excitonic coupling, and polarized) states. The intermolecular interaction energy is thereby separated into frozen, excitonic splitting, polarization, and charge transfer contributions. The excitonic splitting term describes the delocalization effect as two or more degenerate local excitations coupled with each other, which is often an important binding force in excimers. A maximum overlap state-tracking procedure is introduced to connect the initial fragment excitations to the constrained intermediate states and finally to the unconstrained delocalized states of the complex. The EDA scheme is applied to several excimer systems, including the He 2 * and Ne 2 * noble gas excimers, the doubly hydrogen-bonded 2-pyridone dimer, and the aromatic benzene and perylene excimers. We are able to gain some useful insights into the role each term is playing in the formation of these excimers, and the resulting method may also be useful for understanding a range of other complexes in excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Soil organic carbon accrual due to more efficient microbial utilization of plant inputs at greater long-term soil moisture

High long-term soil moisture may either stimulate or inhibit soil organic carbon (SOC) losses through changes to mineral and chemical composition, and resultant organo-mineral interactions. Yet, the trade-off between mineralization and accrual of SOC under long-term variation in unsaturated soil moisture remains uncertain. We tested the underexplored relationships between long-term soil moisture and organo-mineral chemical composition and its implications for SOC persistence in an experimental field in New York, USA, with differences in long-term mean soil volumetric water content (0–0.15 m depth) ranging from 0.40 to 0.63 (v/v) during the growing season. Long-term soil moisture across 20 subplots on four fallow plots were positively correlated with SOC (R 2 = 0.23; P = 0.019, n = 20), mineral-associated organic matter (MAOM) content (g fraction/g soil) (R 2 = 0.44; P = 0.001; n = 20) and occluded particulate organic matter (oPOM) content (R 2 = 0.18; P = 0.033; n = 20). Higher long-term soil moisture was associated with a decrease in the relative content of sodium pyrophosphate extractable Fe (R 2 = 0.33; P < 0.005; n = 20), an increase in sodium dithionite extractable Fe (R 2 = 0.44; P < 0.001; n = 20), and an increase in SOC retention by non-crystalline Al pools (R 2 = 0.51; P = 0.0002 for sodium pyrophosphate extracts, R 2 = 0.41; P = 0.0014 for hydroxylamine hydrochloride extracts; n = 20 for both). Increasing long-term soil moisture was associated with a four-fold increase in microbial biomass C (per unit SOC) and lower metabolic quotient (R 2 = 0.56, P < 0.001). MAOM fractions of high-moisture soils had lower C:N (from C:N 9.5 to 9.0, R 2 = 0.27, P = 0.011, n = 20). Consistent with decreasing C:N, increasing decomposition with increasing moisture was reflected by a 15% and 10% greater proportion of oxidized carboxylic-C to aromatic-C and O-alkyl C, respectively, as measured with 13 C NMR, and a more pronounced FTIR signature of N-containing proteinaceous compounds in high-moisture MAOM fractions, indicative of microbial metabolites and transformation products. A partial least squares regression showed that SOC content increased with greater long-term moisture (P = 0.019), pyrophosphate-extractable Al (P = 0.0001), and exchangeable Ca (P = 0.013). Here our results show that higher long-term soil moisture resulted in SOC accrual by enhancing conversion of plant inputs into microbial biomass that interacts with reactive minerals.

58 GEOSCIENCES↗
NASA NTRS2022

Arctic Biogeochemical and Optical Properties of Dissolved Organic Matter Across River to Sea Gradients

Arctic landscapes are warming and becoming wetter due to changes in precipitation and the timing of snowmelt which consequently alters seasonal runoff and river discharge patterns. These changes in hydrology lead to increased mobilization and transport of terrestrial dissolved organic matter (DOM) to Arctic coastal seas where significant impacts on biogeochemical cycling can occur. Here, we present measurements of dissolved organic carbon (DOC) and chromophoric DOM (CDOM) in the Yukon River-to-Bering Sea system and two river plumes on the Alaska North Slope which flow into the Beaufort Sea. Our sampling characterized optical and biogeochemical properties of DOM during high and low river discharge periods for the Yukon River-Bering Sea system. The average DOC concentration at the multiple Yukon River mouths ranged from a high of 10.36 mg C L-1 during the ascending limb of the 2019 freshet (late May), 6.4 mg C L-1 during the descending limb of the 2019 freshet (late June), and a low of 3.86 mg C L-1 during low river discharge in August 2018. CDOM absorption coefficient at 412 nm (aCDOM(412)) averaged 8.23 m-1, 5.07 m-1, and 1.9 m-1, respectively. Several approaches to model DOC concentration based on its relationship with CDOM properties demonstrated cross-system seasonal and spatial robustness for these Arctic coastal systems despite spanning an order of magnitude decrease in DOC concentration from the lower Yukon River to the Northern Bering Sea as well as the North Slope systems. “Snapshot” fluxes of DOC and CDOM across the Yukon River Delta to Norton Sound were calculated from our measurements and modeled water fluxes forced with upstream USGS river gauge data. Our findings suggest that during high river flow, DOM reaches the delta largely unaltered by inputs or physical and biogeochemical processing and that the transformations of Yukon River DOM largely occur in the plume. However, during low summer discharge, multiple processes including local precipitation events, microbial decomposition, photochemistry, and likely others can alter the DOM properties within the lower Yukon River and Delta prior to flowing into Norton Sound.

Arctic↗
NASA NTRS2010

NASA Tech Briefs, November 2010

Topics covered include: Portable Handheld Optical Window Inspection Device; Salience Assignment for Multiple-Instance Data and Its Application to Crop Yield Prediction; Speech Acquisition and Automatic Speech Recognition for Integrated Spacesuit Audio Systems ; Predicting Long-Range Traversability from Short-Range Stereo-Derived Geometry; Browser-Based Application for Telemetry Monitoring of Robotic Assets; Miniature Low-Noise G-Band I-Q Receiver; Methods of Using a Magnetic Field Response Sensor Within Closed, Electrically Conductive Containers; Differential Resonant Ring YIG Tuned Oscillator; Microfabricated Segmented-Involute-Foil Regenerator for Stirling Engines; Reducing Seal Adhesion in Low Impact Docking Systems; Optimal Flow Control Design; Corrosion-Resistant Container for Molten-Material Processing; Reusable Hot-Wire Cable Cutter; Deployment of a Curved Truss; High-Volume Airborne Fluids Handling Technologies to Fight Wildfires; Modeling of Alkane Oxidation Using Constituents and Species; Fabrication of Lanthanum Telluride 14-1-11 Zintl High-Temperature Thermoelectric Couple; A Computer Model for Analyzing Volatile Removal Assembly; Analysis of Nozzle Jet Plume Effects on Sonic Boom Signature; Optical Sidebands Multiplier; Single Spatial-Mode Room-Temperature-Operated 3.0 to 3.4 micrometer Diode Lasers; Self-Nulling Beam Combiner Using No External Phase Inverter; Portable Dew Point Mass Spectrometry System for Real-Time Gas and Moisture Analysis; Maximum Likelihood Time-of-Arrival Estimation of Optical Pulses via Photon-Counting Photodetectors; Handheld White Light Interferometer for Measuring Defect Depth in Windows; Decomposition Algorithm for Global Reachability on a Time-Varying Graph; Autonomous GN and C for Spacecraft Exploration of Comets and Asteroids; Efficient Web Services Policy Combination; Using CTX Image Features to Predict HiRISE-Equivalent Rock Density; Isolation of the Paenibacillus phoenicis, a Spore-Forming Bacterium; Monolithically Integrated, Mechanically Resilient Carbon-Based Probes for Scanning Probe Microscopy; Cell Radiation Experiment System; Process to Produce Iron Nanoparticle Lunar Dust Simulant Composite; Inversion Method for Early Detection of ARES-1 Case Breach Failure; Use of ILTV Control Laws for LaNCETS Flight Research;and Evaluating Descent and Ascent Trajectories Near Non-Spherical Bodies.

Source record↗
DOE OSTI2015

Current developments in soil organic matter modeling and the expansion of model applications. A review

It is important to note that Soil organic matter (SOM) is a great natural resource. It is fundamental to soil and ecosystem functions across a wide range of scales, from site-specific soil fertility and water holding capacity to global biogeochemical cycling. It is also a highly complex material that is sensitive to direct and indirect human impacts. In our SOM research, simulation models play an important role by providing a mathematical framework to integrate, examine, and test the understanding of SOM dynamics. Simulation models of SOM are also increasingly used in more ‘applied’ settings to evaluate human impacts on ecosystem function, and to manage SOM for greenhouse gas mitigation, improved soil health, and sustainable use as a natural resource. Within this context, there is a need to maintain a robust connection between scientific developments in SOM modeling approaches and SOM model applications. This need forms the basis of this review. In this review we first provide an overview of SOM modeling, focusing on SOM theory, data-model integration, and model development as evidenced by a quantitative review of SOM literature. Second, we present the landscape of SOM model applications, focusing on examples in climate change policy. Finally, we conclude by discussing five areas of recent developments in SOM modeling including: (1) microbial roles in SOM stabilization; (2) modeling SOM saturation kinetics; (3) temperature controls on decomposition; (4)SOM dynamics in deep soil layers; and (5)SOM representation in earth system models. Our aim is to comprehensively connect SOM model development to its applications, revealing knowledge gaps in need of focused interdisciplinary attention and exposing pitfalls that, if avoided, can lead to best use of SOM models to support policy initiatives and sustainable land management solutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed in this study using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Lowdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. In conclusion, the overall results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.

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

Local SU(2) × U(1) quark flavor symmetry in the RS bulk

We propose a model of quark flavor based on an additional SU(2) × U(1) local symmetry in a warped extra dimensional bulk. In contrast to other works, we break the additional gauge symmetry in the bulk via two complex scalars which acquire bulk vevs, rather than relying on brane-localized symmetry breaking. A gauge-covariant Kaluza-Klein decomposition of a theory with a bulk spontaneously broken gauge symmetry is performed, and exact expressions for the bulk profiles of all physical particles in such systems are given. The SM quark masses and mixings are then recreated using gauge-covariant bulk quark mass terms and Yukawa-like couplings to the new bulk scalars. A numerical sampling of points in the model parameter space that recreate the quark masses and mixings is performed at a KK scale of M KK = 5 TeV. We then compute the ΔF = 2 4-quark operators arising from our new flavor gauge bosons and scalars, and those arising from Kaluza-Klein modes of SM gauge bosons. By decoupling one of our bulk scalar fields to all quark fields except the right-handed up-like sector, we find that it is possible to greatly suppress tree-level contributions to the highly constrained Kaon mixing parameters. Instead, the dominant constraints on the model emerge from neutral Bd and D meson mixing. These constraints are explored with our numerical sampling of the model parameter space, and the specific contribution of the new flavor gauge bosons and scalars is discussed. We find that for a significant range of realistic flavor gauge couplings, the new gauge bosons compete with the normally dominant gluon flavor-changing currents, but flavor-changing operators emerging from the bulk scalar fields are highly suppressed. Finally, we briefly comment on flavor constraints that are independent of the flavor gauge sector arising from the Z$\overline{b}$ L b L coupling and rare top decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

An experimental and kinetic modeling study of the ignition of 2-methyl decane

Ignition delay times (IDTs) of 2-methyl decane (C 11 H 24 -2) are measured in a high-pressure shock tube and in a rapid compression machine at equivalence ratios in the range 0.5–2.0 at 90 % dilution, at temperatures in the range 600–1430 K and at pressures of 15 and 30 bar. To clarify the effect of the branched methyl group on fuel oxidation, IDTs of n-undecane (nC 11 H 24 ) are also measured at similar conditions to those measured for C 11 H 24 -2. A new chemical kinetic mechanism, using C3MechV4.0.1 as the core chemistry, is developed and validated against the new experimental data. The thermodynamic properties of the fuel (RH), alkyl (Ṙ), alkyl peroxy (RȮ 2 ), hydroperoxy-alkyl (Q̇OOH), and peroxy hydroperoxy alkyl (Ȯ 2 QOOH) radicals are updated in both the C 11 H 24 -2 and nC 11 H24 models using THERM25. A reaction path flux analysis for C 11 H 24 -2 at different temperatures was conducted. Compared to nC 11 H 24 , C 11 H 24 -2 shows slower reactivity. At low and intermediate temperatures, the chain propagation pathway Q̇OOH ↔ C 11 cyclic ether + ȮH is favored for C 11 H 24 -2, while the chain branching pathway Q̇OOH ↔ Ȯ 2 QOOH ↔ C 11 carbonyl hydroperoxide (KHP) + ȮH is suppressed, leading to lower reactivity compared to nC 11 H 24 . At high temperatures, the presence of the branched methyl group inhibits the direct decomposition of the fuel, resulting in reduced C 2 H 4 formation, which in turn suppresses the reactivity of the fuel.

2-methyl decane↗
DOE OSTI2020

Stellar angular momentum distribution linked to galaxy morphology

ABSTRACT We study the spatially resolved stellar specific angular momentum j* in a high-quality sample of 24 Calar Alto Legacy Integral Field Area galaxies covering a broad range of visual morphology, accounting for stellar velocity and velocity dispersion. The shape of the spaxelwise probability density function of normalized s = j*/j*mean, PDF(s), deviates significantly from the near-universal initial distribution expected of baryons in a dark matter halo and can be explained by the expected baryonic effects in galaxy formation that remove and redistribute angular momentum. Further we find that the observed shape of the PDF(s) correlates significantly with photometric morphology, where late-type galaxies have a PDF(s) that is similar to a normal distribution, whereas early types have a strongly skewed PDF(s) resulting from an excess of low-angular momentum material. Galaxies that are known to host pseudo-bulges (bulge Sérsic index nb < 2.2) tend to have less skewed bulge PDF(s), with skewness (b1rb) ≲ 0.8. The PDF(s) encodes both kinematic and photometric information and appears to be a robust tracer of morphology. Its use is motivated by the desire to move away from traditional component-based classifications which are subject to observer bias, to classification on a galaxy’s fundamental (stellar mass and angular momentum) properties. In future, PDF(s) may also be useful as a kinematic decomposition tool.

Sweet, Sarah M.↗
DOE OSTI2019

Thermal desulfurization of pyrite: An in situ high-T neutron diffraction and DTA–TGA study

To study thermal desulfurization of pyrite (FeS 2 ), we conducted in situ neutron diffraction experiments in the temperature range 298–1073 K. Additionally, on heating, pyrite remained stable up to 773 K, at which it started to decompose into pyrrhotite (Fe 1-x S) and S 2 gas. Rietveld analysis of the neutron data from 298 to 773 K allowed determination of the thermal expansion coefficient of pyrite (space group Pa$\overline{3}$) to be α V = 3.7456 × 10 -5 K -1 , which largely results from the expansion of the Fe–S bond. With further increase in temperature to 1073 K, all the pyrite transformed to pyrrhotite (Fe 1-x S) at 873 K. Unit-cell parameters of Fe 1-x S (space group P6 3 /mmc) increase on heating and decrease on cooling. However, the rates in cell expansion are larger than those in contraction. This hysteresis behavior can be attributed to continuous desulfurization of pyrrhotite (i.e., x in Fe 1-x S decreases) with increasing temperature until the stoichiometric troilite (FeS) was formed at 1073 K. On cooling, troilite underwent a magnetic transition to an orthorhombic structure (space group Pnma) between 473 and 573 K. In addition, using differential thermal analysis (DTA) and thermogravimetric analysis (TGA) implemented with a differential scanning calorimeter, we performed kinetic measurements of pyrite decomposition. Finally, detailed peak profile and Arrhenius (k = A exp(-E a /RT)) analyses yielded an activation energy E a of 302.3 ± 28.6 kJ/mol (based on DTA data) or 302.5 ± 26.4 kJ/mol (based on TGA data) and a ln(A) of 35.3 ± 0.1.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Synthesis and Comparison of Two cBN Composites with Starting Ternary Carbide Binders

Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2} are two promising binders for the ultrahard composite polycrystalline cubic boron nitride (PcBN). In this study, the cBN composites with Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2} binders with different binder contents were synthesized under the same high pressure (~5.5 GPa) and high temperature (1350 °C) conditions. Their mechanical properties were measured separately, including Vickers hardness, bending hardening, and compression hardening. Together with XRD results, the phase compounds were also investigated. The decomposition and reaction processes were affected by binder content. Some new compounds formed during sintering, these compounds were TiC, TiSi{sub 2,} SiC, TiB{sub 2}, SiB{sub 4}, TiB{sub 2}, and TiC{sub 0.7}N{sub 0.3} in Ti{sub 3}SiC{sub 2}-cBN composites, as well as TiC{sub 0.7}N{sub 0.3}, TiB{sub 2}, and AlN in Ti{sub 3}AlC{sub 2}-cBN composites. The microstructure of the cracks surface was obtained after the bending tests, and was used to further investigate and compare their crack mode by SEM. The crack surface profile and elementary analysis on the oxidative surface were also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Automatic Tuning Matching Cycler (ATMC) in situ NMR spectroscopy as a novel approach for real-time investigations of Li- and Na-ion batteries

We have developed and explored the use of a new Automatic Tuning Matching Cycler (ATMC) in situ NMR probe system to track the formation of intermediate phases and investigate electrolyte decomposition during electrochemical cycling of Li- and Na-ion batteries (LIBs and NIBs). The new approach addresses many of the issues arising during in situ NMR, e.g., significantly different shifts of the multi-component samples, changing sample conditions (such as the magnetic susceptibility and conductivity) during cycling, signal broadening due to paramagnetism as well as interferences between the NMR and external cycler circuit that might impair the experiments. We provide practical insight into how to conduct ATMC in situ NMR experiments and discuss applications of the methodology to LiFePO4 (LFP) and Na3V2(PO4)2F3 cathodes as well as Na metal anodes. Automatic frequency sweep 7Li in situ NMR reveals significant changes of the strongly paramagnetic broadened LFP line shape in agreement with the structural changes due to delithiation. Additionally, 31P in situ NMR shows a full separation of the electrolyte and cathode NMR signals and is a key feature for a deeper understanding of the processes occurring during charge/discharge on the local atomic scale of NMR. 31P in situ NMR with “on-the-fly” re-calibrated, varying carrier frequencies on Na3V2(PO4)2F3 as a cathode in a NIB enabled the detection of different P signals within a huge frequency range of 4000 ppm. The experiments show a significant shift and changes in the number as well as intensities of 31P signals during desodiation/sodiation of the cathode. The in situ experiments reveal changes of local P environments that in part have not been seen in ex situ NMR investigations. Furthermore, we applied ATMC 23Na in situ NMR on symmetrical Na–Na cells during galvanostatic plating. An automatic adjustment of the NMR carrier frequency during the in situ experiment ensured on-resonance conditions for the Na metal and electrolyte peak, respectively. Thus, interleaved measurements with different optimal NMR set-ups for the metal and electrolyte, respectively, became possible. This allowed the formation of different Na metal species as well as a quantification of electrolyte consumption during the electrochemical experiment to be monitored. The new approach is likely to benefit a further understanding of Na-ion battery chemistries.

25 ENERGY STORAGE↗
DOE OSTI2022

The eROSITA Final Equatorial-Depth Survey (eFEDS)

Here, we investigate the physical properties – such as the stellar mass (M * ), star-formation rate, infrared (IR) luminosity (L IR ), X-ray luminosity (L X ), and hydrogen column density (N H ) – of mid-IR (MIR) galaxies and active galactic nuclei (AGN) at z < 4 in the 140 deg 2 field observed by eROSITA on SRG using the Performance-and-Verification-Phase program named the eROSITA Final Equatorial Depth Survey (eFEDS). By cross-matching the WISE 22 μm (W4)-detected sample and the eFEDS X-ray point-source catalog, we find that 692 extragalactic objects are detected by eROSITA. We have compiled a multiwavelength dataset extending from X-ray to far-IR wavelengths. We have also performed (i) an X-ray spectral analysis, (ii) spectral-energy-distribution fitting using X-CIGALE, (iii) 2D image-decomposition analysis using Subaru Hyper Suprime-Cam images, and (iv) optical spectral fitting with QSFit to investigate the AGN and host-galaxy properties. For 7088 WISE 22 μm objects that are undetected by eROSITA, we have performed an X-ray stacking analysis to examine the typical physical properties of these X-ray faint and probably obscured objects. We find that (i) 82% of the eFEDS–W4 sources are classified as X-ray AGN with log L X > 42 erg s –1 ; (ii) 67 and 24% of the objects have log(L IR /L ⊙ ) > 12 and 13, respectively; (iii) the relationship between L X and the 6 μm luminosity is consistent with that reported in previous works; and (iv) the relationship between the Eddington ratio and N H for the eFEDS–W4 sample and a comparison with a model prediction from a galaxy-merger simulation indicates that approximately 5.0% of the eFEDS–W4 sources in our sample are likely to be in an AGN-feedback phase, in which strong radiation pressure from the AGN blows out the surrounding material from the nuclear region. Thanks to the wide area coverage of eFEDS, we have been able to constrain the ranges of the physical properties of the WISE 22 μm-selected sample of AGNs at z < 4, providing a benchmark for forthcoming studies on a complete census of MIR galaxies selected from the full-depth eROSITA all-sky survey.

79 ASTRONOMY AND ASTROPHYSICS↗