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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Polymer Retention Evaluation in a Heavy Oil Sand for a Polymer Flooding Application on Alaska’s North Slope

For a polymer flooding field trial in a heavy oil reservoir on Alaska’s North Slope, polymer retention is a key parameter. Because of the economic impact of retention, this parameter was extensively studied using field core material and conditions. Several important findings were noted. Polymer retention based on effluent viscosity measurements can be overestimated unless the correct (non-linear) relation between polymer concentration and viscosity is used. Polymer degradation (either mechanical or oxidative) can also lead viscosity-based measurements to overestimate retention. Inaccessible pore volume (IAPV) can be overestimated if insufficient brine is flushed through the sand between polymer banks. Around 100 pore volumes (PV) of brine may be needed to displace mobile polymer to approach a true residual resistance factor and properly measure IAPV. Even for a sand pack with kwsor = 20 mD, IAPV was zero for HPAM with molecular weight (Mw) of 18 million g/mol. Fine-grain particles (<20 μm) strongly impacted polymer retention values. Native NB#1 sand with a significant component of particles <20 μm exhibited 290 μg/g, while the same sand exhibited 28 μg/g after these small particles were removed. Polymer retention did not necessarily correlate with mineral composition. The NB#1, NB#3, and OA sands had similar elemental and clay compositions, but the NB#1 sand exhibited ~10 times higher retention than the NB#3 sand. Polymer retention did not necessarily correlate with permeability. NB#1 sand exhibited much higher retention than OA sand, even though NB#1 sand was twice as permeable as OA sand. No evidence of chromatographic separation of HPAM molecular weights was found in our experiments. Although retention tended to be greater without a residual oil saturation (than at Sor), the effect was not strong. Aging a core (with high oil saturation) at 60°C reduced HPAM retention by a factor of two. As expected, under similar conditions, polymer retention was greater for a higher Mw HPAM (18 million g/mol) than for a lower Mw HPAM (10-12 million g/mol). In many cases with high polymer retention values (e.g., 240 μg/g), polymer arrival at the end of the core was relatively quick, but achieving the injected concentration occurred gradually over many pore volumes. This effect was not due chromatographic separation of polymer molecular weights. Results from modeling of this behavior was consistent with concentrationdependent polymer retention. The form assumed for the retention function in a simulator can have an important impact on the timing and magnitude of the oil response from a polymer flood. Field-based observations can underestimate polymer retention, depending on when the tracer and polymer concentrations were measured and the assumptions made about reservoir heterogeneity.

Wang, Dongmei↗
DOE OSTI2024

Ab initio electroweak corrections to superallowed β decays and their impact on V ud

Radiative corrections are essential for an accurate determination of V ud from superallowed β decays. In view of recent progress in the single-nucleon sector, the uncertainty is dominated by the theoretical description of nucleus-dependent effects, limiting the precision that can currently be achieved for V ud . In this work, we provide a detailed account of the electroweak corrections to superallowed β decays in effective field theory (EFT), including the power counting, potential and ultrasoft contributions, and factorization in the decay rate. Here, we present a first numerical evaluation of the dominant corrections in light nuclei based on quantum Monte Carlo methods, confirming the expectations from the EFT power counting. Finally, we discuss strategies how to extract from data the low-energy constants that parametrize short-distance contributions and whose values are not predicted by the EFT. Combined with advances in ab initio nuclear-structure calculations, this EFT framework allows one to systematically address the dominant uncertainty in V ud , as illustrated in detail for the 14 O → 14 N transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for the nonresonant production of Higgs boson pairs via gluon fusion and vector-boson fusion in the $b\bar{b}$τ + τ – final state in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for the nonresonant production of Higgs boson pairs in the HH → $b\overline{b}$$\tau^{+}\tau^{-}$ channel is performed using 140 fb -1 of proton-proton collisions at a center-of-mass energy of 13 TeV recorded by the ATLAS detector at the CERN Large Hadron Collider. The analysis strategy is optimized to probe anomalous values of the Higgs boson self-coupling modifier $\kappa_{\tau}$ and of the quartic HHVV (v = W,Z) coupling modifier $\kappa$ 2⁢V . No significant excess above the expected background from Standard Model processes is observed. An observed (expected) upper limit μ HH < 5.9⁢(3.3) is set at 95% confidence-level on the Higgs boson pair production cross section normalized to its Standard Model prediction. The coupling modifiers are constrained to an observed (expected) 95% confidence interval of -3.1 <$\kappa_{\tau}$ < 9.0 (-2.5 < $\kappa_{\tau}$ < 9.3) and -0.5 <$\kappa$ 2⁢V < 2.7 (-0.2 <$\kappa$ 2⁢V < 2.4), assuming all other Higgs boson couplings are fixed to the Standard Model prediction. The results are also interpreted in the context of effective field theories via constraints on anomalous Higgs boson couplings and Higgs boson pair production cross sections assuming different kinematic benchmark scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Search for Higgs Boson Decays into a Z Boson and a Light Hadronically Decaying Resonance Using 13 TeV pp Collision Data from the ATLAS Detector

A search for Higgs boson decays into a Z boson and a light resonance in two-lepton plus jet events is performed, using a p p collision dataset with an integrated luminosity of 139 fb–1 collected at √ s = 13 TeV by the ATLAS experiment at the CERN LHC. The resonance considered is a light boson with a mass below 4 GeV from a possible extended scalar sector or a charmonium state. Multivariate discriminants are used for the event selection and for evaluating the mass of the light resonance. No excess of events above the expected background is found. Observed (expected) 95% confidence-level upper limits are set on the Higgs boson production cross section times branching fraction to a Z boson and the signal resonance, with values in the range 17–340 pb ($16^{+6}_{– 5}–320^{+130}_{–90}$ pb) for the different light spin-0 boson mass and branching fraction hypotheses, and with values of 110 and 100 pb ($100^{+40}_{–30}$ and $100^{+40}_{–30}$ pb ) for the $η_c$ and J/ψ hypotheses, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Nitrogen Deposition Weakens Soil Carbon Control of Nitrogen Dynamics Across the Contiguous United States

ABSTRACT Anthropogenic nitrogen (N) deposition is unequally distributed across space and time, with inputs to terrestrial ecosystems impacted by industry regulations and variations in human activity. Soil carbon (C) content normally controls the fraction of mineralized N that is nitrified ( ƒ nitrified ), affecting N bioavailability for plants and microbes. However, it is unknown whether N deposition has modified the relationships among soil C, net N mineralization, and net nitrification. To test whether N deposition alters the relationship between soil C and net N transformations, we collected soils from coniferous and deciduous forests, grasslands, and residential yards in 14 regions across the contiguous United States that vary in N deposition rates. We quantified rates of net nitrification and N mineralization, soil chemistry (soil C, N, and pH), and microbial biomass and function (as beta‐glucosidase (BG) and N ‐acetylglucosaminidase (NAG) activity) across these regions. Following expectations, soil C was a driver of ƒ nitrified across regions, whereby increasing soil C resulted in a decline in net nitrification and ƒ nitrified . The ƒ nitrified value increased with lower microbial enzymatic investment in N acquisition (increasing BG:NAG ratio) and lower active microbial biomass, providing some evidence that heterotrophic microbial N demand controls the ammonium pool for nitrifiers. However, higher total N deposition increased ƒ nitrified , including for high soil C sites predicted to have low ƒ nitrified , which decreased the role of soil C as a predictor of ƒ nitrified . Notably, the drop in contemporary atmospheric N deposition rates during the 2020 COVID‐19 pandemic did not weaken the effect of N deposition on relationships between soil C and ƒ nitrified . Our results suggest that N deposition can disrupt the relationship between soil C and net N transformations, with this change potentially explained by weaker microbial competition for N. Therefore, past N inputs and soil C should be used together to predict N dynamics across terrestrial ecosystems.

Nieland, Matthew A. [Stockbridge School of Agricul↗
DOE OSTI2020

Many-Body Effects in FeN4 Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Productivity and Cost of Post-Tornado Salvage Logging in Upper Coastal Plain of South Carolina, USA

Salvage harvesting is common in the US South following natural disasters such as tornadoes and hurricanes; nevertheless, few studies have evaluated the productivity and costs of these harvests because of their geographic dispersion and the short interval between natural disasters and salvage harvesting. An Enhanced Fujita Scale 3 (EF3) tornado with winds in excess of 250 km per hour struck Aiken County, South Carolina in April of 2020, uprooting trees and severing other stems above breast height. The goal of this study was to estimate the productivity and cost of salvage harvesting in loblolly pine (Pinus taeda L.) stands following severe tornado damage. Salvage harvests were conducted with a rubber-tired drive-to-tree feller-buncher, grapple skidder, tracked loader, and chipper. All stems were chipped and used to produce energy; no roundwood was produced from the harvests. Elemental time-and-motion studies were conducted in three pulpwood-sized stands (<30 cm large-end diameter) and three sawtimber-sized stands (≥30 cm large-end diameter). Hourly harvesting costs were estimated using the machine rate method and per-ton costs were estimated using a modified version of the Auburn Harvesting Analyzer. Skidding productivity was low in each harvest unit, but especially so in the three pulpwood-sized stands because of stem breakage and low weight per stem. Harvesting costs averaged $\$$29.78 and $\$$19.97 (USD) per tonne (onboard truck) in the pulpwood- and sawtimber-sized stands, respectively. High salvage harvesting costs mean that landowners can expect significantly reduced stumpage prices from these harvests; nonetheless, landowners do benefit from reduced reforestation costs. Harvesting promptly after a tornado can reduce harvesting costs and increase timber value recovery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Platinum group metal-free (PGM-free) integrated tandem junction photoelectrochemical (PEC) water splitting devices (Final Technical Report)

This project involves using solar light, a photoabsorber, and a catalyst to split water and produce hydrogen. The Department of Energy (DOE) targets for integrated photoelectrochemical (PEC) cells emphasize cost (electrode cost < $200/m 2 ), performance (> 15% solar to hydrogen (STH) efficiency), and stability (> 6 months electrode lifetime), but most approaches skew toward one specific metric. This project exploited interfacial integration of platinum group metal-free (PGM-free) catalysts on the high performance and high value tandem solar cells to attain or exceed the DOE benchmark STH energy conversion efficiency and durability. This was investigated in two thrusts by developing two PEC devices for direct comparison: the first is a high-performance monolithic device based on state-of-the-art GaInP 2 /GaAs tandem solar cells developed at National Renewable Energy Laboratory (NREL), and the second is a high-value device based on earth-abundant wide band gap photoabsorber materials including oxynitride and hybrid organic-inorganic perovskite (HOIP) coupled with commercial narrow band gap silicon (Si). Both these devices were paired with electrocatalysts developed for this purpose at Rutgers University by adapting them to thin films on the photoabsorbers. These catalysts are based on the hydrogen evolution reaction (HER) catalysts (Ni 5 P 4 ), oxygen evolution reaction (OER) catalysts (LiCo 2 O 4 ) previously developed at Rutgers for high-efficiency electrolyzers. For using the high-performance tandem solar cell and Ni 5 P 4 catalysts, we achieved a durability of > 200 h at a STH efficiency of > 10%. For using the high-value wide band gap single junction solar cells on n + Si, we achieved 0.73 mA/cm 2 at 1.23V vs reversible hydrogen electrode (RHE) and -15.9 mA/cm 2 at 0V vs RHE using the oxynitride- and HOIP-based photoelectrodes, respectively. After comparing their photocurrent densities, we down selected the HOIP photoabsorber to couple Si for fabrication of a tandem photocathode. However, due to the COVID-19 pandemic, both the laboratories at Rutgers and NREL were locked down for three months and reopened only partially in 2020. The HOIP/Si tandem photocathode using robust nickel phosphide thin film catalysts cannot be developed within the project period, which is expected to achieve a STH efficiency of > 20%. Also, the low-cost LiCo 2 O 4 OER catalysts need to replace the benchmark IrO 2 for evaluation. Finally, techonomic analysis of full high-performance and high-value integrated PEC devices needs to be carried out for comparison in terms of cost.

08 HYDROGEN↗
DOE OSTI2020

Comprehensive geoneutrino analysis with Borexino

This paper presents a comprehensive geoneutrino measurement using the Borexino detector, located at Laboratori Nazionali del Gran Sasso (LNGS) in Italy. The analysis is the result of 3262.74 days of data between December 2007 and April 2019. The paper describes improved analysis techniques and optimized data selection, which includes enlarged fiducial volume and sophisticated cosmogenic veto. The reported exposure of ( 1.29 ± 0.05 ) × 10 32 protons × year represents an increase by a factor of two over a previous Borexino analysis reported in 2015. By observing 52.6 - 8.6 + 9.4 ( stat ) - 2.1 + 2.7 ( sys ) geoneutrinos (68% interval) from U 238 and Th 232 , a geoneutrino signal of 47.0 - 7.7 + 8.4 ( stat ) - 1.9 + 2.4 ( sys ) TNU with - 17.2 + 18.3 % total precision was obtained. This result assumes the same Th/U mass ratio as found in chondritic CI meteorites but compatible results were found when contributions from U 238 and Th 232 were both fit as free parameters. Antineutrino background from reactors is fit unconstrained and found compatible with the expectations. The null-hypothesis of observing a geoneutrino signal from the mantle is excluded at a 99.0% C.L. when exploiting detailed knowledge of the local crust near the experimental site. Measured mantle signal of 21.2 - 9.0 + 9.5 ( stat ) - 0.9 + 1.1 ( sys ) TNU corresponds to the production of a radiogenic heat of 24.6 - 10.4 + 11.1 TW (68% interval) from U 238 and Th 232 in the mantle. Assuming 18% contribution of K 40 in the mantle and 8.1 - 1.4 + 1.9 TW of total radiogenic heat of the lithosphere, the Borexino estimate of the total radiogenic heat of the Earth is 38.2 - 12.7 + 13.6 TW , which corresponds to the convective Urey ratio of 0.78 - 0.28 + 0.41 . These values are compatible with different geological predictions, however there is a ~ 2.4 σ tension with those Earth models which predict the lowest concentration of heat-producing elements in the mantle. In addition, by constraining the number of expected reactor antineutrino events, the existence of a hypothetical georeactor at the center of the Earth having power greater than 2.4 TW is excluded at 95% C.L. Particular attention is given to the description of all analysis details which should be of interest for the next generation of geoneutrino measurements using liquid scintillator detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Probing the elastic modulus and hardness of superionic boron cluster solid electrolytes

Polyhedral borane salts are highly tunable compounds with the potential to be used as solid electrolytes due to their high Li and Na superionic conductivity and relatively wide electrochemical stability window. In considering their application to all solid-state batteries, their mechanical properties play a critical role in their operation due to stresses the solid electrolyte is subjected to during battery operation. Density functional theory (DFT) calculations have provided an initial assessment of bulk and elastic moduli for some selected boron cluster solid electrolytes, but direct measurements are still scarce. Here, in this paper, we report the elastic moduli and hardnesses of LiCB 11 H 12 , LiCB 9 H 10 , NaCB 11 H 12 , and NaCB 9 H 10 for the first time using nanoindentation continuous stiffness method (CSM) measurements under inert atmosphere. Experimental modulus values ranging 8.8–12.3 GPa and hardness values ranging 0.15–0.38 GPa are lower than that of other inorganic solid-state electrolytes such as oxide- and sulfide-based solid electrolytes. DFT calculations on the expected moduli of these compounds are also presented and discussed. Analysis of the indentation plasticity index reveals that these compounds have higher plasticity index compared to other common oxide and sulfide solid electrolytes. According to the calculated Pugh's ratio, all compounds in this study except LiCB 11 H 12 are considered ductile.

25 ENERGY STORAGE↗
DOE OSTI2023

Structural deformation and mechanical response of CrS 2 , CrSe 2 and Janus CrSSe

In the framework of density functional theory (DFT), we investigate the structural deformation, and mechanical behavior of the Janus CrSSe, which has out-of-plane structural asymmetry, with conventional transition metal dichalcogenides (TMDs) CrS 2 and CrSe 2 . The Janus CrSSe could be a potential candidate for machinable optoelectronic and piezoelectric applications. Here, we predict that these compounds are chemically, mechanically, and dynamically stable with the covalent bond between the TM(Cr) and chalcogen(X=S, Se) atoms. Due to the influence of tensile strain, the Cr–X bond length of each monolayers increases and the thickness decreases. Interestingly, the in-plane stiffness, shear and layer moduli, Poisson’s ratio, ultimate bi/uni-axial stress of Janus CrSSe are in between the values of CrS 2 and CrSe 2 monolayers. Similar to TMDs, the orientation-dependent in-plane stiffness and Poisson’s ratio demonstrates the isotropic behavior in Janus CrSSe. Furthermore, it can sustain a larger value of uni/bi-axial tensile strain with the critical strain equivalent to CrX 2 monolayers. By applying higher-order strain, we have also found average elastic–plastic behavior as expected. These findings demonstrate that the Janus CrSSe monolayer is a mechanically stable and ductile compound that maintains the hybrid behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in response to external stimuli, with potential applications in molecular electronics. It is challenging to know a priori how to design ligands to achieve the delicate balance of entropic and enthalpic contributions needed to tailor a transition temperature close to room temperature. Here, we leverage the SCO complexes from the previously curated SCO-95 data set [Vennelakanti et al. J. Chem. Phys. 159, 024120 (2023)] to train three machine learning (ML) models for transition temperature (T 1/2 ) prediction using graph-based revised autocorrelations as features. We perform feature selection using random forest-ranked recursive feature addition (RF-RFA) to identify the features essential to model transferability. Of the ML models considered, the full feature set RF and recursive feature addition RF models perform best, achieving moderate correlation to experimental T 1/2 values. We then compare ML T 1/2 predictions to those from three previously identified best-performing density functional approximations (DFAs) which accurately predict SCO behavior across SCO-95, finding that the ML models predict T 1/2 more accurately than the best-performing DFAs. In addition, we study ML model predictions for a set of 18 SCO complexes for which only estimated T 1/2 values are available. Upon excluding outliers from this set, the RF-RFA RF model shows a strong correlation to estimated T 1/2 values with a Pearson’s r of 0.82. In contrast, DFA-predicted T 1/2 values have large errors and show no correlation to estimated T 1/2 values over the same set of complexes. Overall, our study demonstrates slightly superior performance of ML models in comparison with some of the best-performing DFAs, and we expect ML models to improve further as larger data sets of SCO complexes are curated and become available for model training.

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

Magnetic field screening in hydrogen-rich high-temperature superconductors

In the last few years, the superconducting transition temperature, T c , of hydrogen-rich compounds has increased dramatically, and is now approaching room temperature. However, the pressures at which these materials are stable exceed one million atmospheres and limit the number of available experimental studies. Superconductivity in hydrides has been primarily explored by electrical transport measurements, whereas magnetic properties, one of the most important characteristic of a superconductor, have not been satisfactory defined. Here, we develop SQUID magnetometry under extreme high-pressure conditions and report characteristic superconducting parameters for Im-3m-H 3 S and Fm-3m-LaH 10 —the representative members of two families of high-temperature superconducting hydrides. We determine a lower critical field H c1 of ~0.82 T and ~0.55 T, and a London penetration depth λ L of ~20 nm and ~30 nm in H 3 S and LaH 10 , respectively. The small values of λ L indicate a high superfluid density in both hydrides. These compounds have the values of the Ginzburg-Landau parameter κ ~12–20 and belong to the group of “moderate” type II superconductors, rather than being hard superconductors as would be intuitively expected from their high T c s.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achieve chemical accuracy, albeit at O(N7) computational cost. In addition, a hierarchy of density functional approximations of increasing formal sophistication, known as Jacob’s ladder, has been shown to systematically reduce average errors over large datasets representing weakly correlated chemistry. However, the accuracy of such computational models is less clear in the increasingly important frontiers of chemical space including transition metals and f-block compounds, in which strong correlation can play an important role in reactivity. A stochastic method, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), has been shown to be capable of producing chemically accurate predictions even for challenging molecular systems beyond the main group, with relatively low O(N3 − N4) cost and near-perfect parallel efficiency. Herein, we present our perspectives on the past, present, and future of the ph-AFQMC method. We focus on its potential in transition metal quantum chemistry to be a highly accurate, systematically improvable method that can reliably probe strongly correlated systems in biology and chemical catalysis and provide reference thermochemical values (for future development of density functionals or interatomic potentials) when experiments are either noisy or absent. Finally, we discuss the present limitations of the method and where we expect near-term development to be most fruitful.

Chemistry↗
DOE OSTI2022

Cosmological analysis of three-dimensional BOSS galaxy clustering and Planck CMB lensing cross correlations via Lagrangian perturbation theory

In this work, we present a formalism for jointly fitting pre- and post-reconstruction redshift-space clustering (RSD) and baryon acoustic oscillations (BAO) plus gravitational lensing (of the CMB) that works directly with the observed 2-point statistics. The formalism is based upon (effective) Lagrangian perturbation theory and a Lagrangian bias expansion, which models RSD, BAO and galaxy-lensing cross correlations within a consistent dynamical framework. As an example we present an analysis of clustering measured by the Baryon Oscillation Spectroscopic Survey in combination with CMB lensing measured by Planck. The post-reconstruction BAO strongly constrains the distance-redshift relation, the full-shape redshift-space clustering constrains the matter density and growth rate, and CMB lensing constrains the clustering amplitude. Using only the redshift space data we obtain Ω m = 0.303 ± 0.008, $H_0$ = 69.21 ± 0.78 and $σ_8$ = 0.743 ± 0.043. The addition of lensing information, even when restricted to the Northern Galactic Cap, improves constraints to Ω m = 0.303 ± 0.008, $H_0$ = 69.21 ± 0.77 and $σ_8$ = 0.707 ± 0.035, in tension with CMB and cosmic shear constraints. The combination of Ω m and $H_0$ are consistent with Planck, though their constraints derive mostly from redshift-space clustering. The low $σ_8$ value are driven by cross correlations with CMB lensing in the low redshift bin ($\textit{z}$ ≃ 0.38) and at large angular scales, which show a 20% deficit compared to expectations from galaxy clustering alone. We conduct several systematics tests on the data and find none that could fully explain these tensions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Band structure, superconductivity, and polytypism in AuSn 4

The orthorhombic compound AuSn 4 is compositionally similar to the Dirac node arc semimetal PtSn 4 . AuSn 4 is, contrary to PtSn 4 , superconducting with a critical temperature of T c = 2.35 K. Recent measurements present indications for quasi-two-dimensional superconducting behavior in AuSn 4 . Here we present measurements of the superconducting density of states and the band structure of AuSn 4 through scanning tunneling microscopy and angular resolved photoemission spectroscopy (ARPES). The superconducting gap values in different portions of the Fermi surface are spread around Δ 0 = 0.4 meV, which is close to but somewhat larger than Δ = 1.76k B T c expected from BCS theory. We observe superconducting features in the tunneling conductance at the surface up to temperatures about 20% larger than bulk T c . The band structure calculated with density functional theory follows well the results of ARPES. The crystal structure presents two possible stackings of Sn layers, giving two nearly degenerate polytypes. This makes AuSn 4 a rather unique case with a three-dimensional electronic band structure but properties ressembling those of low-dimensional layered compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Geo- and reactor antineutrino sensitivity at THEIA

We present the sensitivity of the THEIA experiment to low-energy geo- and reactor antineutrinos. For this study, we consider one of the possible proposed designs, a 17.8-ktonne fiducial volume THEIA-25 detector filled with water-based liquid scintillator placed at Sanford Underground Research Facility (SURF). We demonstrate THEIA’s sensitivity to measure the geo- and reactor antineutrinos via inverse-beta decay interactions after one year of data taking with $11.9 × 10^{32}$ free target protons. Considering all uncertainties on input throughout the whole analysis chain, the expected number of geo- and reactor antineutrinos is $220^{+30}_{–24}$ (stats+syst) and $168^{+26}_{–24}$ (stat+sys), respectively, after one year of data taking. The corresponding expected fit precision of a sole experiment is evaluated at 8.7% and 10.1%, respectively. We also demonstrate the sensitivity towards fitting individual Th and U contributions, with best fit values of $N_{\text{Th}} = 40^{+26}_{–22}$ (stat+sys) and $N_\text{U}=180^{+30}_{–24}$ (stat+sys). Finally, from the fit results of individual Th and U contributions, we evaluate the mantle signal to be $S_{\text{mantle}} = 9.3±[5.2,5.4]$ NIU (stat+sys). This was obtained assuming a full-range positive correlation $(ρ_c ϵ[0,1])$ between Th and U, and the projected uncertainties on the crust contributions of 8.3% (Th) and 7.0% (U).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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↗