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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Radio-to-mm Census of Star-forming Galaxies in Protocluster 4C23.56 at Z = 2.5: Gas Mass and Its Fraction Revealed with ALMA

We investigate gas contents of star-forming galaxies associated with protocluster 4C23.56 at z = 2.49 by using the redshifted CO (3–2) and 1.1 mm dust continuum with the Atacama Large Millimeter/submillimeter Array. The observations unveil seven CO detections out of 22 targeted Hα emitters (HAEs) and four out of 19 in 1.1 mm dust continuum. They have high stellar mass (M{sub ⋆}>4×10{sup 10} M {sub ⊙}) and exhibit a specific star-formation rate typical of main-sequence star-forming galaxies at z∼2.5. Different gas-mass estimators from CO (3–2) and 1.1 mm yield consistent values for simultaneous detections. The gas mass (M{sub gas}) and gas fraction (f{sub gas}) are comparable to those of field galaxies, with M{sub gas}=[0.3,1.8]×10{sup 11}×(α{sub CO}/(4.36×A(Z))) M{sub ⊙}, where α{sub CO} is the CO-to-H{sub 2} conversion factor and A(Z) is the additional correction factor for the metallicity dependence of α{sub CO}, and 〈f{sub gas}〉=0.53±0.07 from CO (3–2). Our measurements place a constraint on the cosmic gas density of high-z protoclusters, indicating that the protocluster is characterized by a gas density higher than that of the general fields by an order of magnitude. We found ρ(H{sub 2})∼5×10{sup 9} M{sub ⊙} Mpc{sup −3} with the CO(3–2) detections. The five ALMA CO detections occur in the region of highest galaxy surface density, where the density positively correlates with global star-forming efficiency (SFE) and stellar mass. Such correlations possibly indicate a critical role of the environment on early galaxy evolution at high-z protoclusters, though future observations are necessary for confirmation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Joint XMM-Newton and Chandra observations of the NGC 1407/1400 complex: A tail of an early-type galaxy and a tale of a nearby merging group

The nearby group centered on its bright central galaxy NGC 1407 has been suggested by previous kinematic studies to be an unusually dark system. It is also known for hosting a bright galaxy, NGC 1400, with a large radial velocity (1200 km s{sup –1}) with respect to the group center. Previous ROSAT X-ray observations revealed an extended region of enhanced surface brightness just eastward of NGC 1400. We investigate the NGC 1407/1400 complex with XMM-Newton and Chandra observations. We find that the temperature and metallicity of the enhanced region are different (cooler and more metal rich) than those of the surrounding group gas but are consistent with those of the interstellar medium (ISM) in NGC 1400. The relative velocity of NGC 1400 is large enough that much of its ISM could have been ram pressure stripped while plunging through the group atmosphere. We conclude that the enhanced region is likely to be hot gas stripped from the ISM of NGC 1400. We constrain the motion of NGC 1400 using the pressure jump at its associated stagnation front and the total mass profile of the NGC 1407 group. We conclude that NGC 1400 is moving within ∼30° of the line of sight with Mach number M≲3. We do not detect any obvious shock features in this complex, perhaps because of the high line-of-sight motion of NGC 1400. With an XMM-Newton pointing on the relatively relaxed eastern side of NGC 1407, we derive a hydrostatic mass for this group of ∼1 × 10{sup 13} M {sub ☉} within 100 kpc. The total mass extrapolated to the virial radius (681 kpc) is 3.8 × 10{sup 13} M {sub ☉}, which puts an upper limit of ∼300 M{sub ⊙}/L{sub B{sub ⊙}} on the mass-to-light ratio of this group. This suggests that the NGC 1407 group is not an unusually dark group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Exploring the stellar populations of backsplash galaxies

Backsplash galaxies are those that traverse and overshoot cluster cores as they fall into these structures. They are affected by environment, and should stand out in contrast to the infalling population. We target galaxies in the vicinity of clusters (R≳R 200 ) and select a sample in projected phase space (PPS), from the compilation of Sampaio et al. based on SDSS data. We present a statistical analysis, comparing two regions in PPS, with the same projected distance to the cluster but different velocity. The analysis relies on the presence of variations in the stellar population content of backsplash galaxies. We find a lower limit in the fractional contribution of ∼5 per cent with respect to the general sample of infalling galaxies at similar group-centric distance when using single line strength analysis, or ∼15-30 per cent when adopting bivariate distributions. The stellar populations show a subtle but significant difference towards older ages, and a higher fraction of quiescent galaxies. We also compare this set with a general field sample, where a substantially larger difference in galaxy properties is found, with the field sample being consistently younger, metal poorer and with a lower fraction of quiescent galaxies. Noting that our ‘cluster’ sample is located outside of the virial radius, we expect this difference to be caused by pre-processing of the infalling galaxies in the overall higher density regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Microstructural characterization of Mg-based bulk metallic glass and nanocomposite

New magnesium-based bulk metallic glasses Mg{sub 60}Cu{sub 30}Y{sub 10} have been prepared by pressure casting. Glassy alloys were successfully annealed to become nanocomposite containing 200 nm crystallites in an amorphous matrix. The microstructure of bulk glassy alloy and nanocomposite obtained during heat treatment was examined by X-ray diffraction and scanning and high-resolution electron microscopy. Metallic glass has been also studied to explain the structural characteristics by the reverse Monte Carlo (RMC) modeling based on the diffraction data. The HRTEM images allow to indicate some medium-range order (MRO) regions about 2–3 nm in size and formation of local atomic clusters. The RMC modeling results confirmed some kinds of short range order (SRO) structures. It was found that the structure of bulk metallic glass formed by the pressure casting is homogeneous. The composite material contained very small particles in the amorphous matrix. Homogeneous glassy alloy had better corrosion resistance than a composite containing nanocrystalline particles in a glassy matrix. - Highlights: • RMC modeling demonstrates some kinds of SRO structures in Mg-based BMGs. • HRTEM indicated MRO regions about 2–3 nm and SRO regions about 0.5 nm in size. • Mg-based glassy alloys were successfully annealed to become nanocomposite material. • Crystalline particles have spherical morphology with an average diameter of 200 nm. • Glassy alloy had higher corrosion resistance than a nanocomposite sample.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Source Attribution of Cyanides using Anionic Impurity Profiling, Stable Isotope Ratios, Trace Elemental Analysis and Chemometrics

Chemical attribution signatures (CAS) for chemical threat agents (CTAs) are being investigated to provide an evidentiary link between CTAs and specific sources to support criminal investigations and prosecutions. In a previous study, anionic impurity profiles developed using high performance ion chromatography (HPIC) were demonstrated as CAS for matching samples from eight potassium cyanide (KCN) stocks to their reported countries of origin. Herein, a larger number of solid KCN stocks (n = 13) and, for the first time, solid sodium cyanide (NaCN) stocks (n = 15) were examined to determine what additional sourcing information can be obtained through anion, carbon stable isotope, and elemental analyses of cyanide stocks by HPIC, isotope ratio mass spectrometry (IRMS), and inductively coupled plasma optical emission spectroscopy (ICP-OES), respectively. The HPIC anion data was evaluated using the variable selection methods of Fisher-ratio (F-ratio), interval partial least squares (iPLS), and genetic algorithm-based partial least squares (GAPLS) and the classification methods of partial least squares discriminate analysis (PLSDA), K nearest neighbors (KNN), and support vector machines discriminate analysis (SVMDA). In summary, hierarchical cluster analysis (HCA) of anion impurity profiles from multiple cyanide stocks from six reported country of origins resulted in cyanide samples clustering into three groups: Czech Republic, Germany, and United States, independent of the associated alkali metal (K or Na). The three country groups were independently corroborated by HCA of cyanide elemental profiles and corresponded to countries with known solid cyanide factories. Both the anion and elemental CAS are believed to originate from the aqueous alkali hydroxides used in cyanide manufacture. Carbon stable isotope measurements resulted in two clusters: Germany and United States (the single Czech stock grouped with United States stocks). The carbon isotope CAS is believed to originate from the carbon source and process used to make the HCN utilized in cyanide synthesis. Classification errors for two validation studies using anion impurity profiles collected over five years on different instruments were as low as zero for KNN and SVMDA, demonstrating the excellent reliability (so far) of using anion impurities for matching a cyanide sample to its country of manufacture (i.e., factory). Variable selection reduced errors for those classification methods having errors greater than zero with iPLS-forward selection, and F-ratio typically providing the lowest errors. Finally, using anion profiles to match cyanides to a specific stock or stock group resulted in cross-validation errors ranging from zero to 5.3%.

chemical forensics↗
DOE OSTI2016

Thermodynamically Guided Synthesis of Mixed-Linker Zr-MOFs with Enhanced Tunability

Guided by thermodynamics, we have synthesized two mixed-linker zirconium-based metal–organic frameworks (Zr-MOFs), namely, PCN-133 and PCN-134. Both of them possess a layer-pillar structure, in which the connection between Zr 6 clusters and primary BTB linkers form a (3,6)-connected kdg layer that is further extended into 3D frameworks by auxiliary DCDPS/TCPP linkers (BTB = benzene tribenzoate, DCDPS = 4,4'-dicarboxydiphenyl sulfone, TCPP = tetrakis(4-carboxyphenyl)porphyrin). PCN-134 demonstrates high porosity (N 2 uptake of 717 cm 3 ·g –1 and BET surface area of 1946 cm 2 ·g –1 ) and excellent chemical stability in aqueous solutions with pH values ranging from 0 to 13. More importantly, PCN-134 tolerates the partial absence of auxiliary linkers leading to structural defects during the assembly process while preserving its framework integrity. Furthermore, the defect density can be systematically controlled by tuning the occupancy of the auxiliary linker, which in turn affects the MOF properties. For instance, the dichromate uptake of PCN-134 is tuned by adjusting the BTB/TCPP ratios, which gives rise to an efficient dichromate absorbent when the TCPP molar ratio in linkers is set as 22%. Additionally, the photocatalytic reduction of Cr(VI) in aqueous solution was also performed by PCN-134–22%TCPP which exhibits excellent catalytic activity. This work not only opens up a new synthetic route toward mixed-linker MOFs, but also provides tunable control of MOF defects and, in turn, the properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Supercluster-coupled crystal growth in metallic glass forming liquids

While common growth models assume a structure-less liquid composed of atomic flow units, structural ordering has been shown in liquid metals. Here, we conduct in situ transmission electron microscopy crystallization experiments on metallic glass nanorods, and show that structural ordering strongly affects crystal growth and is controlled by nanorod thermal history. Direct visualization reveals structural ordering as densely populated small clusters in a nanorod heated from the glass state, and similar behavior is found in molecular dynamics simulations of model metallic glasses. At the same growth temperature, the asymmetry in growth rate for rods that are heated versus cooled decreases with nanorod diameter and vanishes for very small rods. We hypothesize that structural ordering enhances crystal growth, in contrast to assumptions from common growth models. The asymmetric growth rate is attributed to the difference in the degree of the structural ordering, which is pronounced in the heated glass but sparse in the cooled liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2012

THE CLUSTERED NATURE OF STAR FORMATION. PRE-MAIN-SEQUENCE CLUSTERS IN THE STAR-FORMING REGION NGC 602/N90 IN THE SMALL MAGELLANIC CLOUD

Located at the tip of the wing of the Small Magellanic Cloud (SMC), the star-forming region NGC 602/N90 is characterized by the H II nebular ring N90 and the young cluster of pre-main-sequence (PMS) and early-type main-sequence stars NGC 602, located in the central area of the ring. We present a thorough cluster analysis of the stellar sample identified with Hubble Space Telescope/Advanced Camera for Surveys in the region. We show that apart from the central cluster low-mass PMS stars are congregated in 13 additional small, compact sub-clusters at the periphery of NGC 602, identified in terms of their higher stellar density with respect to the average background density derived from star counts. We find that the spatial distribution of the PMS stars is bimodal, with an unusually large fraction ({approx}60%) of the total population being clustered, while the remaining is diffusely distributed in the intercluster area, covering the whole central part of the region. From the corresponding color-magnitude diagrams we disentangle an age difference of {approx}2.5 Myr between NGC 602 and the compact sub-clusters, which appear younger, on the basis of comparison of the brighter PMS stars with evolutionary models, which we accurately calculated for the metal abundance of the SMC. The diffuse PMS population appears to host stars as old as those in NGC 602. Almost all detected PMS sub-clusters appear to be centrally concentrated. When the complete PMS stellar sample, including both clustered and diffused stars, is considered in our cluster analysis, it appears as a single centrally concentrated stellar agglomeration, covering the whole central area of the region. Considering also the hot massive stars of the system, we find evidence that this agglomeration is hierarchically structured. Based on our findings, we propose a scenario according to which the region NGC 602/N90 experiences an active clustered star formation for the last {approx}5 Myr. The central cluster NGC 602 was formed first and rapidly started dissolving into its immediate ambient environment, possibly ejecting also massive stars found away from its center. Star formation continued in sub-clusters of a larger stellar agglomeration, introducing an age spread of the order of 2.5 Myr among the PMS populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

A CHEMICAL ABUNDANCE STUDY OF 10 OPEN CLUSTERS BASED ON WIYN -HYDRA SPECTROSCOPY

We present a detailed chemical abundance study of evolved stars in 10 open clusters based on Hydra multi-object echelle spectra obtained with the WIYN 3.5 m telescope. From an analysis of both equivalent widths and spectrum synthesis, abundances have been determined for the elements Fe, Na, O, Mg, Si, Ca, Ti, Ni, Zr, and for two of the 10 clusters, Al and Cr. To our knowledge, this is the first detailed abundance analysis for clusters NGC 1245, NGC 2194, NGC 2355, and NGC 2425. These 10 clusters were selected for analysis because they span a Galactocentric distance range R{sub gc} {approx} 9-13 kpc, the approximate location of the transition between the inner and outer disks. Combined with cluster samples from our previous work and those of other studies in the literature, we explore abundance trends as a function of cluster R{sub gc}, age, and [Fe/H]. As found previously by us and other studies, the [Fe/H] distribution appears to decrease with increasing R{sub gc} to a distance of {approx}12 kpc and then flattens to a roughly constant value in the outer disk. Cluster average element [X/Fe] ratios appear to be independent of R{sub gc}, although the picture for [O/Fe] is more complicated with a clear trend of [O/Fe] with [Fe/H] and sample incompleteness. Other than oxygen, no other element [X/Fe] exhibits a clear trend with [Fe/H]; likewise, there does not appear to be any strong correlation between abundance and cluster age. We divided clusters into different age bins to explore temporal variations in the radial element distributions. The radial metallicity gradient appears to have flattened slightly as a function of time, as found by other studies. There is also some indication that the transition from the inner disk metallicity gradient to the {approx}constant [Fe/H] distribution of the outer disk occurs at different Galactocentric radii for different age bins. However, interpretation of the time evolution of radial abundance distributions is complicated by the unequal R{sub gc} and [Fe/H] ranges spanned by clusters in different age bins.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Supercomputer chemistry at the University of Minnesota

The focus of cluster chemistry studies at the University of Minnesota is on the adsorption of small hydrocarbon molecules on metal and graphite surfaces, and on the substitution defects in diamond and silicon. Of particular interest is the study of very large systems such as the C60 molecule and the C150H30 molecule. Many of the properties of such clusters converge extremely slowly toward bulk values. Ultrathin films and microporous media are discussed as well as the Brownian dynamics of polymers.

Almlof, Jan↗
DOE OSTI2012

THE UNIVERSAL INITIAL MASS FUNCTION IN THE EXTENDED ULTRAVIOLET DISK OF M83

We report deep Subaru H{alpha} observations of the extended ultraviolet (XUV) disk of M83. These new observations enable the first complete census of very young stellar clusters over the entire XUV disk. Combining Subaru and Galaxy Evolution Explorer data with a stellar population synthesis model, we find that (1) the standard, but stochastically sampled, initial mass function (IMF) is preferred over the truncated IMF because there are low-mass stellar clusters (10{sup 2-3} M{sub Sun }) that host massive O-type stars; (2) the standard Salpeter IMF and a simple aging effect explain the counts of far-UV (FUV)-bright and H{alpha}-bright clusters with masses >10{sup 3} M{sub Sun }; and (3) the H{alpha}-to-FUV flux ratio over the XUV disk supports the standard IMF. To reach conclusion (2), we assumed instantaneous cluster formation and a constant cluster formation rate over the XUV disk. The Subaru Prime Focus Camera covers a large area even outside the XUV disk-far beyond the detection limit of the H I gas. This enables us to statistically separate the stellar clusters in the disk from background contamination. The new data, model, and previous spectroscopic studies provide overall consistent results with respect to the internal dust extinction (A{sub V} {approx} 0.1 mag) and low metallicity ({approx}0.2 Z{sub Sun }) using the dust extinction curve of the Small Magellanic Cloud. The minimum cluster mass for avoiding the upper IMF incompleteness due to stochastic sampling and the spectral energy distributions of O, B, and A stars are discussed in the Appendices.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

The ages of globular cluster stars - Effects of rotation on pre-main-sequence, main-sequence, and turnoff evolution

Evolutionary sequences for low-metallicity stars (Z ranging from 0.001 to 0.0001) to study the effects of internal stellar rotation on the evolutionary time scales in the pre-main sequence, the main sequence (MS), and around the MS turnoff. Although a substantial amount of angular momentum remains in the interior, rotation is only a minor perturbation on the structure and ages of globular cluster stars. Even models with large initial angular momenta have MS lifetimes that are within 1 percent of those of standard models of the same mass and composition. Therefore, rotation does not affect age estimates of globular clusters from isochrone fitting. Furthermore, the models suggest that because rotation is not likely to affect horizontal-branch (HB) morphology, it does not affect significantly age estimates from the Delta-V method. Nevertheless, the internal angular momentum in the models is consistent with observations of surface rotational velocities on the HB, which require the preservation of a large reservoir of internal angular momentum.

Deliyannis, Constantine P.↗
DOE OSTI2012

THE C+N+O ABUNDANCE OF {omega} CENTAURI GIANT STARS: IMPLICATIONS FOR THE CHEMICAL-ENRICHMENT SCENARIO AND THE RELATIVE AGES OF DIFFERENT STELLAR POPULATIONS

We present a chemical-composition analysis of 77 red-giant stars in Omega Centauri. We have measured abundances for carbon and nitrogen, and combined our results with abundances of O, Na, La, and Fe that we determined in our previous work. Our aim is to better understand the peculiar chemical-enrichment history of this cluster by studying how the total C+N+O content varies among the different metallicity stellar groups, and among stars at different places along the Na-O anticorrelation. We find that the (anti)correlations among the light elements that would be expected on theoretical grounds for matter that has been nuclearly processed via high-temperature proton captures. The overall [(C+N+O)/Fe] increases by {approx}0.5 dex from [Fe/H] {approx}-2.0 to [Fe/H] {approx}-0.9. Our results provide insight into the chemical-enrichment history of the cluster, and the measured CNO variations provide important corrections for estimating the relative ages of the different stellar populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase, and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+ /d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comments on the SURFplus reactive burn model

The SURFplus reactive burn model is intended for heterogeneous solid HE that produce an excess amount of carbon. It utilizes a fast hotspot reaction (SURF model) plus a second slow reaction for the energy release from carbon clustering. The fast reaction dominates shock initiation, though the fast rate parameters are slightly affected by the late energy release from the slow reaction. The slow reaction has a significant affect on propagating detonation waves. Propagating detonation waves are characterized by the curvature effect; i.e., detonation speed $D_n$ as function of the local front curvature κ. The $D_n(κ)$ curves have a qualitative different shape. This results from the sensitivity of the slope of the $D_n(κ)$ curve to the reaction-zone width up to the sonic point, and the sonic point moving as κ increases from the end of the slow reaction to the neighborhood of the end of the fast reaction. For PBX 9502, the steep slope for small curvature is determined by the slow reaction, while the lower slope for larger curvature is determined by the fast reaction rate in the high detonation pressure regime. The remainder of this paper is organized as follows. In section 2 we review the assumptions of the Shaw and Johnson carbon cluster model used by the SURFplus model for the slow reaction. Section 3 describes in detail the mixture model for a partly burned HE. The form of the slow rate used by the SURFplus model is described in section 4. We conclude with a brief discussion of applying a burn model with 2 rates to either a metalized or a composite PBX.

42 ENGINEERING↗
DOE OSTI2023

The Evolution of Population III and Extremely Metal-poor Binary Stars

Numerical simulations have now shown that Population III (Pop III) stars can form in binaries and small clusters and that these stars can be in close proximity to each other. If so, they could be subject to binary interactions such as mass exchange that could profoundly alter their evolution, ionizing UV and Lyman–Werner photon emission and explosion yields, with important consequences for early cosmological reionization and chemical enrichment. Here we investigate the evolution of Pop III and extremely metal-poor binary stars with the MESA code. We find that interactions ranging from stable mass transfer to common envelope evolution can occur in these binaries for a wide range of mass ratios and initial separations. Mass transfer can nearly double UV photon yields in some of these binaries with respect to their individual stars by extending the life of the companion star, which in turn can enhance early cosmological reionization but also suppress the formation of later generations of primordial stars. Binary interactions can also have large effects on the nucleosynthetic yields of the stars by promoting or removing them into or out of mass ranges for specific SN types. We provide fits to total photon yields for the binaries in our study for use in cosmological simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Selective Metal Exsolution in BaFe 2-y My(PO 4 ) 2 (M = Co 2+ , Ni 2+ ) Solid Solutions

The 2D-Ising ferromagnetic phase BaFe 2+ 2 (PO 4 ) 2 shows exsolution of up to one-third of its iron content (giving BaFe 3+ 1.33 (PO 4 ) 2 ) under mild oxidation conditions, leading to nanosized Fe 2 O 3 exsolved clusters. Here we have prepared BaFe 2–y My(PO 4 ) 2 (M = Co 2+ , Ni 2+ ; y = 0, 0.5, 1, 1.5) solid solutions to investigate the feasibility and selectivity of metal exsolution in these mixed metallic systems. For all the compounds, after 600 °C thermal treatment in air, a complete oxidation of Fe 2+ to Fe 3+ leaves stable M 2+ ions, as verified by 57 Fe Mössbauer spectroscopy, TGA, TEM, microprobe, and XANES. Furthermore, the size of the nanometric α-Fe 2 O 3 clusters coating the main phase strongly depends on the y M metal concentration. For M-rich phases the iron diffusion is hampered so that a significant fraction of superparamagnetic α-Fe2O3 particles (100% for BaFe 0.5–x Co 1.5 (PO 4 ) 2 ) was detected even at 78 K. Although Ni 2+ and Co 2+ ions tend to block Fe diffusion, the crystal structure of BaFe 0.67 Co 1 (PO 4 ) 2 demonstrates a fully ordered rearrangement of Fe 3+ and Co 2+ ions after Fe exsolution. We found that the magnetic behaviors of the Fe-depleted materials are mostly dominated by antiferromagnetic exchange, while Co 2+ -rich compounds show metamagnetic transitions reminiscent of the BaCo 2 (PO 4 ) 2 soft helicoidal magnet.

Alcover, Ignacio Blazquez↗
DOE OSTI2024

How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li 2 , Li 3 , and Li 4 clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches.

36 MATERIALS SCIENCE↗