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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Resonant double-core excitations with ultrafast, intense X-ray pulses

Intense few-to-sub-femtosecond soft X-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge excitations of nitrous oxide (N$_2$O) with multiconfigurational electronic structure calculations. We show that the second core-excitation energy is reduced with respect to its ground state value. A site-selective double core-excitation mechanism using intense few-femtosecond x-rays is investigated using time-dependent Schrodinger equation (TDSE) simulations. The subsequent two-step Auger-Meitner and two-electrons-one-electron decay spectra of the double core-excited states are analysed using a Mulliken population analysis of the multiconfirational wavefunctions. The change in the electron emission lineshape between the absorption of 1 or 2 photons in the resonant core-excitation is predicted by combining this approach with the TDSE simulations. Furthermore, we examine the possibility of resolving the double core-excited states with X-ray pump-probe techniques by calculating the chemical shifts of the core-electron binding energy of the core-excited states and decay products.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Double photoionization of atomic oxygen: Feshbach resonances in the two-electron continuum

In this work, we describe a joint experimental and theoretical investigation on oxygen double photoionization—the emission of two electrons from atomic oxygen following single photon absorption. High-resolution experimental measurements were performed at the Advanced Light Source, revealing sharp resonance structure superimposed on the more familiar Wannier-like, nearly-linear background. These resonance features are attributed to ionization-plus-excitation Feshbach resonances embedded in the double ionization continuum, doubly-excited states that lie above the double-ionization threshold. Such features are absent in the double photoionization cross section of He, or other quasi-two-electron systems, for which the doubly-ionized atomic core remains inert. For a corresponding theoretical analysis, the R-matrix with pseudostates (RMPS) method was invoked by calculating final-state, two-electron resonances-plus-continua wavefunctions and corresponding single-photon absorption cross sections. Overall agreement is found in the direct, background double photoionization cross section. However, the RMPS method, using a small basis due to practical computational limitations, was unable to reproduce quantitatively the smooth background or the sharper resonance features observed in the measurements, showing instead large-scale oscillations about the experimental background, and characteristic pseudoresonance jitter, associated with an insufficient convergence of the pseudostate representation to the true two-electron infinite series of Feshbach resonances embedded in the two-electron continuum. The prominent resonance structure observed highlights the need to consider multiple excitation processes in atoms more complex than He or quasi-two-electron systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Effect of Soluble Corrosion Products on Electrical Double Layer in LiCl-KCl Molten Salts

Corrosion in molten salts greatly hampers the application for renewable energy applications like molten salt reactors. To develop effective strategies for corrosion mitigation, understanding the interfacial structures and properties such as specific ion adsorption and electrical double layer capacitance are crucial. Using cyclic voltammetry and electrochemical impedance spectroscopy, we systematically studied the interfaces on various model electrodes including W (solid), Bi (liquid), and the stainless steel 316 in LiCl-KCl eutectic molten salts with the addition of corrosion species CrCl 2 and FeCl 2 . Both Cr 2+ and Fe 2+ ions increased electrical double layer capacitance, with Cr 2+ showing specific adsorption behavior and shifting the potential of zero charge, while Fe 2+ had minimal effect on point of zero charge. Two-working electrode measurements revealed increasing open-circuit potential and electrical double layer capacitance during the exposure of stainless steel 316, indicating its progressive corrosion and ion accumulation at the interface. X-ray photoelectron spectroscopy and Raman confirmed Cr enrichment at the interface. This work highlights the strong correlation between electrical double layer behavior and corrosion dynamics in molten salts and suggests electrical double layer capacitance as a sensitive, in situ indicator for corrosion monitoring.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Tempering and Austempering of Double Soaked Medium Manganese Steels

The addition of a tempering or austempering step to the double soaking of a 0.14C–7.17Mn (wt pct) steel was investigated in the present contribution. The double soaking heat treatment is a two-step intercritical annealing heat treatment, which generates microstructures of athermal martensite, retained austenite and ferrite when applied to medium manganese steels. Microstructures following double soaking and (aus)tempering contained a combination of retained austenite, athermal or tempered martensite, and blocky or bainitic ferrite. X-ray diffraction, dilatometry and transmission Kikuchi diffraction were utilized to investigate microstructural changes which occurred during tempering or austempering. The resulting mechanical properties were measured using uniaxial tensile testing. The double soaking plus tempering heat treatment was shown to generate an ultimate tensile strength of 1,340 MPa in combination with 28 pct total elongation while the double soaking plus austempering heat treatment resulted in an ultimate tensile strength of 1,675 MPa and total elongation of 22 pct. Overall, both novel heat treatments produced a combination of strength and ductility desired for the third generation of advanced high strength steels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strings, extended objects, and the classical double copy

We extend Shen’s recent formulation (arXiv:1806.07388) of the classical double copy, based on explicit color-kinematic duality, to the case of finite-size sources with non-zero spin. For the case of spinning Yang-Mills sources, the most general consistent double copy consists of gravitating objects which carry pairs of spin degrees of freedom. We find that the couplings of such objects to background fields match those of a classical (i.e. heavy) closed bosonic string, suggesting a string theory interpretation of sources related by color-kinematics duality. As a special case, we identify a limit, corresponding to unoriented strings, in which the 2-form Kalb-Ramond axion field decouples from the gravitational side of the double copy. Finally, we apply the classical double copy to extended objects, described by the addition of finite-size operators to the worldline effective theory. We find that consistency of the color-to-kinematics map requires that the Wilson coefficients of tidal operators obey certain relations, indicating that the extended gravitating objects generated by the double copy of Yang-Mills are not completely generic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Constraints on a massive double-copy and applications to massive gravity

We propose and study a BCJ double-copy of massive particles, showing that it is equivalent to a KLT formula with a kernel given by the inverse of a matrix of massive bi-adjoint scalar amplitudes. For models with a uniform non-zero mass spectrum we demonstrate that the resulting double-copy factors on physical poles and that up to at least 5-particle scattering, color-kinematics duality satisfying numerators always exist. For the scattering of 5 or more particles, the procedure generically introduces spurious singularities that must be cancelled by imposing additional constraints. When massive particles are present, color-kinematics duality is not enough to guarantee a physical double-copy. As an example, we apply the formalism to massive Yang-Mills and show that up to 4-particle scattering the double-copy construction generates physical amplitudes of a model of dRGT massive gravity coupled to a dilaton and a two-form with dilaton parity violating couplings. We show that the spurious singularities in the 5-particle double-copy do not cancel in this example, and the construction fails to generate physically sensible amplitudes. We conjecture sufficient constraints on the mass spectrum, which in addition to massive BCJ relations, guarantee the absence of spurious singularities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Double copy for massive scalar field theories

We explore extensions of the double copy to massive theories and find a new cubic theory with a local double copy. We consider the nonlinear sigma model and the special galileon theory, massless versions of which are known to be related through the double copy. We show that by performing a Kaluza-Klein reduction of these theories from five dimensions down to four, a double copy relation exists between the resulting massive four-dimensional scalar field theories. This requires the vanishing contribution of new galileon terms arising in high dimensions. We further explore if other interactions that do not arise from a dimensional reduction of the nonlinear sigma model could be double copied and find a new cubic interaction which satisfies the BCJ relations up to 5-point amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A Machine Learning Approach for the Prediction of Formability and Thermodynamic Stability of Single and Double Perovskite Oxides

Perovskite oxides continue to attract huge interest due to their fascinating and wide-ranging properties for diverse applications. The tunability of these properties may be further enhanced by increasing their compositional complexity via double perovskite-ordered configurations containing multiple cations. In this work, we focus on an exhaustive chemical space of single and double oxide perovskites and optimally explore this space to identify novel compositions that are likely to form stable compounds. Critically, we examine the relationship between formability, the practical ability to synthesize a compound, and stability, the thermodynamic preference to form the structure. Our formability and stability training data sets were enumerated from the available experimental literature and in-house density functional theory computations and contained 1505 and 3469 examples, respectively, representing state-of-the-art in the current open literature in perovskite and double perovskite compounds. Subsequently, cross-validated and highly accurate machine learning classification models are built using these training data sets and employed to screen for novel stable oxide perovskites. The study identifies (1) atomic features relevant to prediction of formability and stability in perovskite and double perovskite compounds, (2) the importance of including energy contributions due to local structural relaxations going beyond the high symmetry perovskite phase, and (3) 437,828 double perovskite compounds that are likely to be stable and 891,188 compounds that are likely to be formable. From the intersection of this large chemical space of formable and stable oxide perovskites, 414 compositions are identified as the most promising candidates for future experimental synthesis of novel oxide perovskites. The developed models may be generalized and have implications beyond perovskite discovery if applied to other families of compounds.

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

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations

Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are reported. The present study has focused on the high-spin triplet components of two-site double core-ionized states, which are single reference in character and consistent with the use of standard coupledcluster methods. Contributions to computed double core ionization energies from electron-correlation and basis-set effects as well as corrections to the core-valence separation approximation have been analyzed. Furthermore, on the basis of systematic convergence of computational results with respect to these effects, delta-coupled-cluster calculations have been shown to be capable of providing accurate double core ionization energies with remaining errors estimated to be below 0.3 eV, and thus they are recommended for use to facilitate experimental studies of two-site double core-ionized states that are involved in X-ray pump/X-ray probe studies of electronic and molecular dynamics following inner shell ionization or excitation.

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

Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing

All-inorganic halide double perovskites have emerged as a promising class of materials that are potentially more stable and less toxic than lead-containing hybrid organic-inorganic perovskite optoelectronic materials. In this work, 311 cesium chloride double perovskites (Cs 2 BB'Cl 6 ) were selected from a set of 903 compounds as likely being stable on the basis of a statistically learned tolerance factor (t) for perovskite stability. First-principles calculations on these 311 double perovskites were then performed to assess their stability and identify candidates with band gaps appropriate for optoelectronic applications. We predict that 261 of the 311 Cs 2 BB'Cl 6 compounds are likely synthesizable on the basis of a thermodynamic analysis of their decomposition to competing compounds (decomposition enthalpy <0.05 eV/atom). Of these 261 likely synthesizable compounds, 47 contain no toxic elements and have direct or nearly direct (within 100 meV) band gaps between 1 and 3 eV, as computed with hybrid density functional theory (HSE06). Within this set, we identify the triple-alkali perovskites Cs 2 [Alk] + [TM] 3+ Cl 6 , where Alk is a group 1 alkali cation and TM is a transition-metal cation, as a class of Cs 2 BB'Cl 6 double perovskites with remarkable optical properties, including large and tunable exciton binding energies as computed by the GW-Bethe-Salpeter equation (GW-BSE) method. We attribute the unusual electronic structure of these compounds to the mixing of the Alk-Cl and TM-Cl sublattices, leading to materials with small band gaps, large exciton binding energies, and absorption spectra that are strongly influenced by the identity of the transition metal. The role of the double-perovskite structure in enabling these unique properties is probed through an analysis of the electronic structures and chemical bonding of these compounds in comparison with other transition-metal and alkali transition-metal halides.

14 SOLAR ENERGY↗
DOE OSTI2023

The use of double-mode RR Lyrae stars as robust distance and metallicity indicators

Abstract RR Lyrae stars are one of the primary distance indicators for old stellar populations such as globular clusters, dwarf galaxies and galaxies. Typically, fundamental-mode RR Lyr stars are used for distance measurements, and their accuracy is strongly limited by the dependence of absolute magnitudes on metallicity, in both the optical and infrared bands. Here, we report the discovery of a period–(period ratio)–metallicity relation for double-mode RR Lyr stars, which can predict metallicity as accurately as the low-resolution spectra. With theoretical and observational evidence, we propose that the period–luminosity relation of double-mode RR Lyr stars is not affected by the metallicity. Combining the Large Magellanic Cloud distance and Gaia parallaxes, we calibrate the zero point of the period–luminosity relation to an error of 0.022 mag, which means that in the best case double-mode RR Lyr stars can anchor galaxy distances to an accuracy of 1.0%. For four globular clusters and two dwarf galaxies, we obtain distances using double-mode RR Lyr stars with a distance accuracy of 2–3% and 1–2%, respectively. With future telescopes such as the China Space Station Telescope and the Vera C. Rubin Observatory, double-mode RR Lyr stars will be established as an independent distance ladder in the near-field universe.

Astronomy & Astrophysics↗
DOE OSTI2024

Demonstration of low-mode shape control in indirect-drive double shell implosions at the NIF

Double shell inertial confinement fusion is a concept for achieving robust thermonuclear burn that uses dense metal shells to compress deuterium-tritium (DT) fuel to fusion conditions. Double shell implosions are typically indirectly driven and involve a target that consists of a low-Z ablator, a foam layer, and a high-Z pusher surrounding the DT fuel. The goal of the campaign is to achieve a volumetric burn as radiation losses from the DT fuel are trapped by the opaque high-Z shell. The overall performance of double shell implosions relies on the efficient collisional transfer of kinetic energy between layers. The efficiency of this transfer (and therefore the overall performance of a given implosion) is degraded by the presence of low-mode asymmetries. P2 asymmetries are often observed in spatially resolved 2D radiographs of nominal double shell implosions. This work discusses three such experiments: one with an oblate P2 asymmetry, one with a prolate P2 asymmetry, and one with an approximate spherical symmetry. After performing a shape analysis of the oblate and prolate implosions to quantify asymmetries, these experimental results were compared with the results of hydrodynamic simulations for the two experiments. Differences between the experiment and simulation were then used to design an approximately spherical implosion by altering the incident laser cone fraction. Radiographs from the experiment that implemented the modified cone fraction show evidence of an implosion that is approximately spherical until bang time. This design is intended to serve as a point design for future studies that will seek to optimize various aspects of the double shell target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

High-current, double-sided REBCO tapes by advanced MOCVD

Abstract An approach to fabricate double-sided, high-current RE-Ba 2 Cu 3 O 7− δ (REBCO) tapes for use in ultrahigh-field superconducting magnets operating at and above 20 T is demonstrated. In this work, we modified our advanced metal organic chemical vapor deposition (A-MOCVD) reactor to deposit REBCO films on each side of a double-sided buffer substrate in a single pass. The composition, thickness, and critical current ( I c ) of 1 µ m-thick REBCO films on each side of the double-sided tapes are compared. Double-sided REBCO tape with 2 µ m-thick films on each side showed self-field critical current density ( J c ) over 2.6 MA cm −2 at 77 K and 0 T. 15%-Zr-added double-sided REBCO tape showed I c over 530 A/4 mm at 20 K, 20 T.

Paidpilli, M.↗
DOE OSTI2023

Three New Spiral Galaxies with Active Nuclei Producing Double Radio Lobes

Abstract Double radio lobes are generally believed to be produced by active nuclei of elliptical galaxies. However, several double-lobed radio sources have been solidly found to be associated with spiral galaxies. By cross-matching ∼9 × 10 5 spiral galaxies selected from the Sloan Digital Sky Survey DR8 data with the full 1.4 GHz radio source catalogs of NRAO VLA Sky Survey and Faint Images of the Radio Sky at Twenty-centimeters, we identify three new spiral galaxies: J0326−0623, J1110+0321 and J1134+3046 that produce double radio lobes, and five double-lobed spirals previously known. By combining the newly discovered and all the other known cases in literature, we confirm the relation that more massive spiral galaxies could produce more powerful radio lobes. We find that most of these spiral galaxies are located in a galaxy group or a poor cluster, in which the environment is denser than in the field, and about half of them are the central brightest galaxies in their parent system. We therefore suggest that the environment is one of the key factors for a spiral to produce double radio lobes.

Astronomy & Astrophysics↗
DOE OSTI2022

Efficient analysis routines for single and double peaked Type 2 AGN spectra

Driven by the imminent need to rapidly process and classify millions of AGN spectra drawn from next generation astronomical facilities, we present a spectral fitting routine for Type 2 AGN spectra optimized for high volume processing, using the quasar spectral fitting library (qsfit). We analyse an optically selected sample of 813 luminous Type 2 AGN spectra at z < 0.83 from the Sloan Digital Sky Survey (SDSS) to qualify its performance. We report a median narrow line H α/H β Balmer decrement of 4.5 ± 0.8, alluding to the presence of dust in the narrow line region (NLR). We publish a specialized QSFIT fitting routine for high signal-to-noise ratio spectra and general fitting routine for double peaked Type 2 AGN spectra applied on a subsample of 45 spectra from our parent sample. We report a median red and blue peak velocity separation of 390 ± 60 kms −1 . No trend is found for red or blue peaks to exhibit systematically different luminosity or ionization properties. Emission line diagnostics show that the double peaks in all sources are illuminated by an AGN-powered ionizing continuum. Finally, we examine the morphology of host galaxies of our double peaked sample. We find double peaked Type 2 AGN reside in merging systems at a comparable frequency to single peaked AGN. This suggests that the double peaked AGN phenomenon is likely to have a bi-conical outflow origin in the majority of cases. We publicly release the code used for spectral analysis and produced catalogues used in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Type-II spacetimes and the double copy for fluids metrics

In our previous paper [Keeler , From Navier-Stokes to Maxwell via Einstein, .] we discussed type-D and type-N fluid-dual spacetimes and provided their associated single copies in the context of the Weyl double copy. In this work we extend our analysis to more general fluids thereby requiring the application of the double-copy picture to type-II spacetimes. By combining our previous type-D and type-N fluids via their associated stream functions we construct an example of a viable type-II double copy. We show that the gravity duals of these fluids perturbatively satisfy Einstein’s equations. We use a near-horizon expansion to identify the type-II double copy for the fluid-dual spacetimes. We show a Maxwell spinor ansatz containing a heterogeneous bispinor component is necessary to provide a viable type-II double copy at the lowest order.

Fluid-gravity correspondence↗
DOE OSTI2021

Strong-field ionization of water. II. Electronic and nuclear dynamics en route to double ionization

We investigate the role of nuclear motion and strong-field-induced electronic couplings during the double ionization of deuterated water using momentum-resolved coincidence spectroscopy. By examining the three-body dicationic dissociation channel, D$^{+}$/D$^{+}$/O, for both few- and multi-cycle laser pulses, strong evidence for intra-pulse dynamics is observed. The extracted angle- and energy-resolved double ionization yields are compared to classical trajectory simulations of the dissociation dynamics occurring from different electronic states of the dication. In contrast with measurements of single photon double ionization, pronounced departure from the expectations for vertical ionization is observed, even for pulses as short as 10~fs in duration. We outline numerous mechanisms by which the strong laser field can modify the nuclear wavefunction en-route to final states of the dication where molecular fragmentation occurs. Specifically, we consider the possibility of a coordinate-dependence to the strong-field ionization rate, intermediate nuclear motion in monocation states prior to double ionization, and near-resonant laser-induced dipole couplings in the ion. These results highlight the fact that, for small and light molecules such as D$_2$O, a vertical-transition treatment of the ionization dynamics is not sufficient to reproduce the features seen experimentally in the strong field coincidence double-ionization data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Linking Large-Scale Double-ITCZ Bias to Local-Scale Drizzling Bias in Climate Models

Tropical precipitation in climate models presents significant biases in both the large-scale pattern (i.e., double intertropical convergence zone bias) and local-scale characteristics (i.e., drizzling bias with too frequent drizzle/convection and reduced occurrences of no and heavy precipitation). By untangling the coupled system and analyzing the biases in precipitation, cloud, and radiation, this study shows that local-scale drizzling bias in atmospheric models can lead to large-scale double-ITCZ bias in coupled models by inducing convective-regime-dependent biases in precipitation and cloud radiative effects (CRE). The double-ITCZ bias consists of a hemispherically asymmetric component that arises from the asymmetric SST bias and a nearly symmetric component that exists in atmospheric models without the SST bias. By increasing light rain but reducing heavy rain, local-scale drizzling bias induces positive (negative) precipitation bias in the moderate (strong) convective regime, leading to the nearly symmetric wet bias in atmospheric models. By affecting the cloud profile, local-scale drizzling bias induces positive (negative) CRE bias in the stratocumulus (convective) regime in atmospheric models. Because the stratocumulus (convective) region is climatologically more pronounced in the southern (northern) tropics, the CRE bias is deemed to be hemispherically asymmetric and drives warm and wet (cold and dry) biases in the southern (northern) tropics when coupled to ocean. Our results suggest that correcting local-scale drizzling bias is critical for fixing large-scale double-ITCZ bias. Finally, the drizzling and double-ITCZ biases are not alleviated in models with mesoscale (0.25°–0.5°) or even storm-resolving (~3 km) resolution, implying that either large-eddy simulation or fundamental improvement in small-scale subgrid parameterizations is needed.

54 ENVIRONMENTAL SCIENCES↗