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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N

Started from the four types 13-atom high-symmetric (I{sub h}, O{sub h}, D{sub 5h}, D{sub 3h}) close-packed structures and by replacing a 3d transition metal atom in the nonequivalent position, the geometrical and electronic properties of the doped Al{sub 12}X (X = Sc-Zn) clusters are systematically studied by using the density-functional theory. Close-packed (icosahedral-like) structures are found to be favorable for the ground state geometries and the degenerate isomers of Al{sub 12}X (X = Sc, Ti, V, Ni, Cu) clusters. The magnetic moments of the doped Al{sub 12}X (X = Cr, Mn and Fe) are substantially increased as compared with that of the pure Al{sub 13}, which are mainly derived from the strong spin splitting of the d electrons of the doped atoms. For the absorption of H, O and N on the close-packed Al{sub 12}X clusters, it is found that H atom tend to occupy the top or bridge site instead of the hollow site, but the adsorption sites of O and N atom are more complex. O and N are always adsorbed around the doped atom of the doped cluster with the doped atom on the surface and the adsorption energies of O and N on the doped clusters are all enhanced as compared with that on pure Al{sub 13}, but it is quite different for the adsorption of H, which implies that the influences of the d electrons of the doped atoms on O and N are stronger than that on H. All doped clusters exhibit the same selective sequence of adsorption: O > N > H.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Oxidation, Reduction, and Condensation of Alcohols over (MO3)3 (M=Mo, W) Nanoclusters

The reactions of deuterated methanol, ethanol, 1-propanol, 1-butanol, 2-propanol, 2-butanol and t-butanol over cyclic (MO3)3 (M = Mo, W) clusters were studied experimentally with temperature programmed desorption (TPD) and theoretically with coupled cluster CCSD(T) theory and density functional theory. The reactions of two alcohols per M3O9 cluster are required to provide agreement with experiment for D2O release, dehydrogenation and dehydration. The reaction begins with the elimination of water by proton transfers and forms an intermediate dialkoxy species which can undergo further reaction. Dehydration proceeds by a β hydrogen transfer to a terminal M=O. Dehydrogenation takes place via an α hydrogen transfer to an adjacent MoVI = O atom or a WVI metal center with redox involved for M = Mo and no redox for M = W. The two channels have comparable activation energies. H/D exchange to produce alcohols can take place after olefin is released or via the dialkoxy species depending on the alcohol and the cluster. The Lewis acidity of the metal center with WVI being larger than MoVI results in the increased reactivity of W3O9 over Mo3O9 for dehydrogenation and dehydration.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2022

Determination of Sodium Abundance Ratio from Low-resolution Stellar Spectra and Its Applications

We present a method to determine sodium abundance ratios ([Na/Fe]) using the Na i D doublet lines in low-resolution (R ~ 2000) stellar spectra. As stellar Na i D lines are blended with those produced by the interstellar medium, we developed a technique for removing the interstellar Na I D lines using the relationship between extinction, which is proportional to E(B – V), and the equivalent width of the interstellar Na i D absorption lines. When measuring [Na/Fe], we also considered corrections for nonlocal thermodynamic equilibrium (NLTE) effects. Comparisons with data from high-resolution spectroscopic surveys suggest that the expected precision of [Na/Fe] from low-resolution spectra is better than 0.3 dex for stars with [Fe/H] > –3.0. We also present a simple application employing the estimated [Na/Fe] values for a large number of stellar spectra from the Sloan Digital Sky Survey (SDSS). After classifying the SDSS stars into Na-normal, Na-high, and Na-extreme, we explore their relation to stars in Galactic globular clusters (GCs). We find that while the Na-high SDSS stars exhibit a similar metallicity distribution function (MDF) to that of the GCs, indicating that the majority of such stars may have originated from GC debris, the MDF of the Na-normal SDSS stars follows that of typical disk and halo stars. As there is a high fraction of carbon-enhanced metal-poor stars among the Na-extreme stars, they may have a non-GC origin, perhaps due to mass-transfer events from evolved binary companions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A CONTINUUM OF PLANET FORMATION BETWEEN 1 AND 4 EARTH RADII

It has long been known that stars with high metallicity are more likely to host giant planets than stars with low metallicity. Yet the connection between host star metallicity and the properties of small planets is only just beginning to be investigated. It has recently been argued that the metallicity distribution of stars with exoplanet candidates identified by Kepler provides evidence for three distinct clusters of exoplanets, distinguished by planet radius boundaries at 1.7 R{sub ⨁} and 3.9 R{sub ⨁}. This would suggest that there are three distinct planet formation pathways for super-Earths, mini-Neptunes, and giant planets. However, as I show through three independent analyses, there is actually no evidence for the proposed radius boundary at 1.7 R{sub ⨁}. On the other hand, a more rigorous calculation demonstrates that a single, continuous relationship between planet radius and metallicity is a better fit to the data. The planet radius and metallicity data therefore provides no evidence for distinct categories of small planets. This suggests that the planet formation process in a typical protoplanetary disk produces a continuum of planet sizes between 1 R{sub ⨁} and 4 R{sub ⨁}. As a result, the currently available planet radius and metallicity data for solar-metallicity F and G stars give no reason to expect that the amount of solid material in a protoplanetary disk determines whether super-Earths or mini-Neptunes are formed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Unusual behavior in magnesium-copper cluster matter produced by helium droplet mediated deposition

We demonstrate the ability to produce core-shell nanoclusters of materials that typically undergo intermetallic reactions using helium droplet mediated deposition. Composite structures of magnesium and copper were produced by sequential condensation of metal vapors inside the 0.4 K helium droplet baths and then gently deposited onto a substrate for analysis. Upon deposition, the individual clusters, with diameters ∼5 nm, form a cluster material which was subsequently characterized using scanning and transmission electron microscopies. Results of this analysis reveal the following about the deposited cluster material: it is in the un-alloyed chemical state, it maintains a stable core-shell 5 nm structure at sub-monolayer quantities, and it aggregates into unreacted structures of ∼75 nm during further deposition. Surprisingly, high angle annular dark field scanning transmission electron microscopy images revealed that the copper appears to displace the magnesium at the core of the composite cluster despite magnesium being the initially condensed species within the droplet. This phenomenon was studied further using preliminary density functional theory which revealed that copper atoms, when added sequentially to magnesium clusters, penetrate into the magnesium cores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Chemical complexity suppresses interstitial solute segregation to screw dislocation cores in the bcc NbTaTiHfZr high-entropy alloy

Recent reports suggest that interstitial solute additions to body-centered cubic (bcc) high-entropy alloys (HEAs) may enhance their mechanical properties. However, details of interactions between interstitial atoms and dislocations in these HEAs remain incompletely understood. Using first-principles calculations, we examine the energetics of C, N, and O interstitial solutes in elemental bcc metals and NbTaTiHfZr, focusing on their segregation in screw dislocation cores. We examine two types of core sites and show that the low-energy configuration and associated segregation energy depend on the transition metal group. In NbTaTiHfZr, we find that chemical complexity substantially suppresses interstitial segregation in dislocation cores, as fluctuations in bulk solute energies induce energetically favorable sites that disfavor segregation to core sites. Local chemical order further enhances this effect by promoting solute clustering away from dislocation cores. These findings reveal fundamental differences between the behavior of interstitial atoms in elemental metals and HEAs, with implications for high-temperature plasticity and dynamic strain aging.

Body-centered cubic transition metals↗
DOE OSTI2015

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies

Exposure of metallic structural materials to irradiation environments results in significant microstructural evolution, property changes, and performance degradation, which limits the extended operation of current generation light water reactors and restricts the design of advanced fission and fusion reactors. Further, it is well recognized that these irradiation effects are a classic example of inherently multiscale phenomena and that the mix of radiation-induced features formed and the corresponding property degradation depend on a wide range of material and irradiation variables. This inherently multiscale evolution emphasizes the importance of closely integrating models with high-resolution experimental characterization of the evolving radiation-damaged microstructure. Lastly, this article provides a review of recent models of the defect microstructure evolution in irradiated body-centered cubic materials, which provide good agreement with experimental measurements, and presents some outstanding challenges, which will require coordinated high-resolution characterization and modeling to resolve.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2014

Hot versus cold: The dichotomy in spherical accretion of cooling flows onto supermassive black holes in elliptical galaxies, galaxy groups, and clusters

Feedback heating from active galactic nuclei (AGNs) has been commonly invoked to suppress cooling flows predicted in hot gas in elliptical galaxies, galaxy groups, and clusters. Previous studies have focused on if and how AGN feedback heats the gas but have little paid attention to its triggering mechanism. Using spherically symmetric simulations, we investigate how large-scale cooling flows are accreted by central supermassive black holes (SMBHs) in eight well-observed systems and find an interesting dichotomy. In massive clusters, the gas develops a central cooling catastrophe within about the cooling time (typically ∼100-300 Myr), resulting in cold-mode accretion onto SMBHs. However, in our four simulated systems on group and galaxy scales at a low metallicity Z = 0.3 Z {sub ☉}, the gas quickly settles into a long-term state that has a cuspy central temperature profile extending to several tens to about 100 pc. At the more realistic solar metallicity, two groups (with R {sub e} ∼ 4 kpc) still host the long-term, hot-mode accretion. Both accretion modes naturally appear in our idealized calculations where only cooling, gas inflow, and compressional heating are considered. The long-term, hot-mode accretion is maintained by the quickly established closeness between the timescales of these processes, preferably in systems with low gas densities, low gas metallicities, and importantly, compact central galaxies, which result in strong gravitational acceleration and compressional heating at the intermediate radii. Our calculations predict that central cuspy temperature profiles appear more often in smaller systems than galaxy clusters, which instead often host significant cold gas and star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

The X-ray spectrum of Abell 665

The X-ray spectrum of the Abell 665 cluster of galaxies has been determined by the Ginga satellite. The spectrum can be well fitted by an isothermal model with kT = 8.26(+0.95; -0.81) keV and metal abundance 0.49 +/- 0.16. Joint analysis with lower energy spectral data from the Einstein Observatory is used to constrain the temperature distribution in the cluster. For a particular form of the polytropic temperature model we find the best fit to be the isothermal case, and we set an upper limit on the polytropic index of 1.35 (99-percent confidence). The virial mass of the cluster has been determined from both the X-ray data and the galaxy velocity dispersion. The mass estimates from the optical and X-ray analyses are fully consistent with each other. Abell 665 is found to be 0.82(+0.41; -0.26) times as massive as Coma if the two clusters are assumed to have the same spatial distribution of virial mass.

Hughes, John P.↗
DOE OSTI2023

Multi–Step Nucleation of a Crystalline Silicate Framework via a Structurally Precise Prenucleation Cluster

Hierarchical nucleation pathways are ubiquitous in the synthesis of minerals and materials. In the case of zeolites and metal–organic frameworks, pre-organized multi-ion “secondary building units” (SBUs) have been proposed as fundamental building blocks. However, detailing the progress of multi-step reaction mechanisms from monomeric species to stable crystals and defining the structures of the SBUs remains an unmet challenge. Furthermore, combining in situ nuclear magnetic resonance, small-angle X-ray scattering, and atomic force microscopy, we show that crystallization of the framework silicate, cyclosilicate hydrate, occurs through an assembly of cubic octameric Q 3 8 polyanions formed through cross-linking and polymerization of smaller silicate monomers and other oligomers. These Q 3 8 are stabilized by hydrogen bonds with surrounding H 2 O and tetramethylammonium ions (TMA + ). When Q 3 8 levels reach a threshold of ≈32 % of the total silicate species, nucleation occurs. Further growth proceeds through the incorporation of [(TMA) x (Q 3 8 )•n H 2 O] (x–8) clathrate complexes into step edges on the crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The gas-phase mass–metallicity relation of dwarf galaxies across large-scale environments using the CAVITY parent sample

Context. The gas-phase mass–metallicity relation (MZR) of galaxies shows a noticeable break in slope and an increased scatter at low stellar masses, suggesting that the physical processes governing chemical enrichment differ between dwarf and high-mass systems. Dwarf galaxies, in particular, are highly susceptible to both internal and environmental mechanisms due to their shallow potential wells. Aims. The primary aim of this work is to assess whether a single, universal MZR can describe dwarf galaxies across diverse large-scale environments, or whether systematic environmental variations emerge. To probe these, we examine the MZR and star formation rate (SFR) of dwarf galaxies with stellar masses in the range of 8.9 < log(M ★ /M ⊙ ) < 9.5. Methods. Using optical spectra from the Sloan Digital Sky Survey, we measured the fluxes of key emission lines via the pyPipe3D full spectral fitting pipeline. Aperture-corrected fluxes, along with multiple metallicity indicators and calibrations, were used to derive the MZR and the SFR for 353, 311, and 22 dwarf galaxies located in voids, filaments, and clusters, respectively. Results. We find a systematic variation in the MZR slope, steeper in voids (0.28 ± 0.03) and progressively flatter in clusters (0.17 ± 0.08), indicating a dependence of the MZR on the large-scale environment in this mass regime. When galaxies are separated by local density, no significant differences are observed between isolated and non-isolated dwarfs in voids. Isolated dwarf galaxies in filaments also exhibit properties similar to those of their counterparts in voids. However, non-isolated filament galaxies exhibit similar MZR slopes comparable to those of cluster dwarfs and flatter slopes than their counterparts in voids. Conclusions. We report both large- and local-scale environmental dependencies in the gas-phase metallicity and in the slope of the MZR for dwarf galaxies. Consistent with the general consensus on the pre-processing of galaxies in filaments, our results indicate that the influence of the local environment becomes increasingly significant within the filamentary regions of the cosmic web, affecting the chemical enrichment and star formation activity of low-mass systems. These findings further suggest that a portion of the scatter commonly observed in the MZR of dwarf galaxies arises from environmental effects.

Bidaran, Bahar [Dpto. de Física Teórica y del Cosm↗
DOE OSTI2016

The K2 M67 study: revisiting old friends with K2 reveals oscillating red giants in the open cluster M67

Observations of stellar clusters have had a tremendous impact in forming our understanding of stellar evolution. The open cluster M67 has a particularly important role as a calibration benchmark for stellar evolution theory due to its near-solar composition and age. As a result, it has been observed extensively, including attempts to detect solar-like oscillations in its main sequence and red giant stars. However, any asteroseismic inference has so far remained elusive due to the difficulty in measuring these extremely low-amplitude oscillations. Here we report the first unambiguous detection of solar-like oscillations in the red giants of M67. We use data from the Kepler ecliptic mission, K2, to measure the global asteroseismic properties. We find a model-independent seismic-informed distance of 816 ± 11 pc, or (m−M){sub 0} = 9.57±0.03 mag, an average red giant mass of 1.36±0.01 M{sub ⊙}, in agreement with the dynamical mass from an eclipsing binary near the cluster turn-off, and ages of individual stars compatible with isochrone fitting. We see no evidence of strong mass loss on the red giant branch. We also determine seismic logg of all the cluster giants with a typical precision of ∼0.01 dex. Our results generally show good agreement with independent methods and support the use of seismic scaling relations to determine global properties of red giant stars with near-solar metallicity. We further illustrate that the data are of such high quality that future work on individual mode frequencies should be possible, which would extend the scope of seismic analysis of this cluster.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A chiral alkali metal capped Ni 4 cubane complex: Synthesis, structure, magnetic and catalytic bromination studies

A new chiral NaO 2 Ni 4 O 2 N 2 cluster has been developed with a distorted capped cubane-type structure. The structure was determined by single crystal X-ray diffraction. The tetradentate Schiff-base ligand was synthesized by the condensation of o-vanillin and $\textit{D}$-(-)–threo-2-amino-1-(4-nitrophenyl)-1,3-propanediol. X-ray structure reveals that the complex possesses a Ni 4 cubane cluster where sodium ion is anchored on the face of the cubane structure. Continuous shape measurement studies revealed that all the Ni centres are in distorted octahedral geometry and sodium ion adopts the spherical square pyramidal geometry. Further structural exploration reveals that the complex shows local distortions of the coordination geometries at each metal site, and these distortions govern the magnetic anisotropy associated with each Ni II ion. For the present case, an elongation ($d_{str}$ > 0) of the octahedral coordination sphere results in a local easy-plane anisotropy, with a positive $D_{Ni(II)}$ parameter. Temperature dependant magnetization measurements showed a predominant ferromagnetic interaction amongst the four Ni centres. This complex is also catalytically active towards bromination of aromatic phenolic compounds. Initial catalytic activity was verified with the conversion of phenol red to bromophenol blue. Different phenolic substances show good conversion to their corresponding bromo derivatives. The complex showed good catalytic activity towards bromination of aromatic phenolic compounds, offering up to 99% conversion with 100% selectively to their corresponding bromo derivatives.

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

Red supergiants as cosmic abundance probes: The Magellanic clouds

Red Supergiants (RSGs) are cool (∼4000 K), highly luminous stars (L∼10{sup 5} L{sub ⊙}), and are among the brightest near-IR sources in star-forming galaxies. This makes them powerful probes of the properties of their host galaxies, such as kinematics and chemical abundances. We have developed a technique whereby metallicities of RSGs may be extracted from a narrow spectral window around 1 μm from only moderate resolution data. The method is therefore extremely efficient, allowing stars at large distances to be studied, and so has tremendous potential for extragalactic abundance work. Here, we present an abundance study of the Large and Small Magellanic Clouds (LMC and SMC respectively) using samples of 9–10 RSGs in each. We find average abundances for the two galaxies of [Z]{sub LMC}=−0.37±0.14 and [Z]{sub SMC}=−0.53±0.16 (with respect to a solar metallicity of Z{sub ⊙}=0.012). These values are consistent with other studies of young stars in these galaxies, and though our result for the SMC may appear high it is consistent with recent studies of hot stars which find 0.5–0.8 dex below solar. Our best-fit temperatures are on the whole consistent with those from fits to the optical-infrared spectral energy distributions, which is remarkable considering the narrow spectral range being studied. Combined with our recent study of RSGs in the Galactic cluster Per OB1, these results indicate that this technique performs well over a range of metallicities, paving the way for forthcoming studies of more distant galaxies beyond the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics

In this work, the thermodynamic properties of α-Al and other phases (GP zones, θ&#x27;&#x27;, θ&#x27; and θ) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with statistical mechanics. This information was used to build the Al-rich part of the Al-Cu phase-diagram taking into account vibrational entropic contributions for θ&#x27;, as those of the other phases were negligible. The simulation predictions of the phase boundaries between α-Al and either θ&#x27;&#x27;, θ&#x27; or θ phases as a function of temperature are in good agreement with experimental data and extend the phase boundaries to a wider temperature range. The DFT calculations reveal the presence of a number of metastable Guinier-Preston-zone type configurations that may coexist with α-Al and θ&#x27;&#x27; at low temperatures. They also demonstrate that θ&#x27; is the stable phase below 550K but it is replaced by θ above this temperature due to the vibrational entropic contribution to the Gibbs energy of θ&#x27;. This work shows how the combination of cluster expansion and statistical mechanics can be used to expand our knowledge of the phase diagram of metallic alloys and to provide Gibbs free energies of different phases that can be used as input in mesoscale simulations of precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The Influence of Atomic Diffusion on Stellar Ages and Chemical Tagging

In the era of large stellar spectroscopic surveys, there is an emphasis on deriving not only stellar abundances but also the ages for millions of stars. In the context of Galactic archeology, stellar ages provide a direct probe of the formation history of the Galaxy. We use the stellar evolution code MESA to compute models with atomic diffusion—with and without radiative acceleration—and extra mixing in the surface layers. The extra mixing consists of both density-dependent turbulent mixing and envelope overshoot mixing. Based on these models we argue that it is important to distinguish between initial, bulk abundances (parameters) and current, surface abundances (variables) in the analysis of individual stellar ages. In stars that maintain radiative regions on evolutionary timescales, atomic diffusion modifies the surface abundances. We show that when initial, bulk metallicity is equated with current, surface metallicity in isochrone age analysis, the resulting stellar ages can be systematically overestimated by up to 20%. The change of surface abundances with evolutionary phase also complicates chemical tagging, which is the concept that dispersed star clusters can be identified through unique, high-dimensional chemical signatures. Stars from the same cluster, but in different evolutionary phases, will show different surface abundances. We speculate that calibration of stellar models may allow us to estimate not only stellar ages but also initial abundances for individual stars. In the meantime, analyzing the chemical properties of stars in similar evolutionary phases is essential to minimize the effects of atomic diffusion in the context of chemical tagging.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Novae in globular clusters

We present the first light-curve analysis of Population II novae that appeared in M31 globular clusters. Our light-curve models, based on the optically thick wind theory, reproduce well both the X-ray turn-on and turnoff times with the white dwarf (WD) mass of about 1.2 M {sub ☉} for M31N 2007-06b in Bol 111 and about 1.37 M {sub ☉} for M31N 2010-10f in Bol 126. The transient supersoft X-ray source CXO J004345 in Bol 194 is highly likely a nova remnant of 1.2-1.3 M {sub ☉} WD. These WD masses are quite consistent with the temperatures deduced from X-ray spectra. We also present the dependence of nova light curves on the metallicity in the range from [Fe/H] = 0.4 to –2.7. Whereas strong optically thick winds are accelerated in Galactic disk novae owing to a large Fe opacity peak, only weak winds occur in Population II novae with low Fe abundance. Thus, nova light curves are systematically slow in low Fe environment. For an extremely low Fe abundance normal nova outbursts may not occur unless the WD is very massive. We encourage V or y filter observation rather than R as well as high cadence X-ray monitorings to open quantitative studies of extragalactic novae.

79 ASTRONOMY AND ASTROPHYSICS↗