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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeled Surface-Atmosphere Fluxes From Paired Sites in the Upper Great Lakes Region Using Neural Networks

The eddy covariance (EC) method is one of the most widely used approaches to quantify surface-atmosphere fluxes. However, scaling up from a single EC tower to the landscape remains an open challenge. To address this, we used 63 site years of data to examine simulated annual and growing season sums of carbon fluxes from three paired land-cover type sites of corn, restored-prairie, and switchgrass ecosystems. This was also done across the landscape by modeling fluxes using different land-cover type input data. An artificial neural network (ANN) approach was used to model net ecosystem exchange (NEE), ecosystem respiration (R eco ), and gross primary production (GPP) at one paired site using environmental observations from the second site only. With a mean spatial separation of 11 km between paired sites, we were able to model annual sums of NEE, R eco , and GPP with uncertainties of 20%, 22%, and 8%, respectively, relative to observation sums. When considering the growing season only, model uncertainties were 17%, 22%, and 9%, respectively for the three flux terms. We also show that ANN models can estimate sums of R eco and GPP fluxes without needing the constraint of similar land-cover-type, with annual uncertainties of 12% and 10%. These results provide new insights to scaling up observations from one EC site beyond the footprint of the EC tower to multiple land-cover types across the landscape.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Topological ultranodal pair states in iron-based superconductors

Abstract Bogoliubov Fermi surfaces are contours of zero-energy excitations that are protected in the superconducting state. Here we show that multiband superconductors with dominant spin singlet, intraband pairing of spin-1/2 electrons can undergo a transition to a state with Bogoliubov Fermi surfaces if spin-orbit coupling, interband pairing and time reversal symmetry breaking are also present. These latter effects may be small, but drive the transition to the topological state for appropriate nodal structure of the intra-band pair. Such a state should display nonzero zero-bias density of states and corresponding residual Sommerfeld coefficient as for a disordered nodal superconductor, but occurring even in the pure case. We present a model appropriate for iron-based superconductors where the topological transition associated with creation of a Bogoliubov Fermi surface can be studied. The model gives results that strongly resemble experiments on FeSe 1− x S x across the nematic transition, where this ultranodal behavior may already have been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Precursor of pair-density wave in doping Kitaev spin liquid on the honeycomb lattice

Abstract We study the effects of doping the Kitaev model on the honeycomb lattice where the spins interact via the bond-directional interaction J K , which is known to have a quantum spin liquid as its exact ground state. The effect of hole doping is studied within the t - J K model on a three-leg cylinder using density-matrix renormalization group. Upon light doping, we find that the ground state of the system has a dominant quasi-long-range charge-density-wave correlations but short-range single-particle correlations. In the pairing channel, the even-parity superconducting correlation is dominant with d -wave-like symmetry, which oscillates in sign as a function of separation with a period equal to that of the spin-density wave and two times the charge-density wave. Although these correlations fall rapidly (possibly exponentially) at long distances, this is never-the-less the example where a pair-density wave is the leading instability in the pairing channel on the honeycomb lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Interlayer pairing in bilayer nickelates

The discovery of T c ~ 80 K superconductivity in pressurized La 3 Ni 2 O 7 has launched a new platform to study high-temperature superconductivity. Using non-perturbative dynamic cluster approximation quantum Monte Carlo calculations, we characterize the magnetic and superconducting pairing behavior of a realistic bilayer two-orbital Hubbard-Hund model of this system that describes the relevant Ni e g states with physically relevant interaction strengths. We find a leading s ± superconducting instability in this model at a temperature T ~ 100 K close to the experimentally observed T c . Analyzing the orbital and spatial structure of the effective pairing interaction giving rise to this state reveals that the interaction predominantly acts between local interlayer pairs of the $d_{3z^2-r^2}$ orbital. By correlating the strength of the interaction with that of the magnetic spin fluctuations we show that it is driven by strong interlayer spin-fluctuations arising from the $d_{3z^2-r^2}$ orbital. These results provide first-time non-perturbative evidence supporting the picture that a simple single-orbital bilayer Hubbard model for the Ni $d_{3z^2-r^2}$ orbital provides an excellent low-energy effective description of the superconducting behavior of La 3 Ni 2 O 7 .

Maier, Thomas A. [Oak Ridge National Laboratory (O↗
DOE OSTI2020

Pre-formed Cooper pairs in copper oxides and LaAlO 3 —SrTiO 3 heterostructures

The Bardeen–Cooper–Schrieffer theory of superconductivity and the Landau–Fermi liquid theory form the basis of our current understanding of conventional superconductors and their parent non-superconducting phases. However, some exotic superconductors do not conform to this physical picture but instead feature an unusual ‘normal’ state that is not a Fermi liquid. One explanation of this unusual behaviour is that pre-formed pairs of electrons are established above the superconducting temperature T c . Here, we highlight recent experiments that show the likely existence of these pre-formed pairs in two rather different materials—a high-temperature cuprate superconductor and strontium titanate. Moreover, in both materials the normal state from which superconductivity emerges has other shared properties, including a pseudogap and electronic nematicity—rotational symmetry breaking in the electron fluid that is not expected in Fermi liquid theory nor more generally from the crystal lattice symmetry. These experimental findings should provoke more interaction between the communities working on these materials and new insights into the underlying mechanism of the creation of pre-formed pairs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Observation of electroweak production of two jets and a $Z$-boson pair

Electroweak symmetry breaking explains the origin of the masses of elementary particles through their interactions with the Higgs field. Besides the measurements of the Higgs boson properties, the study of the scattering of massive vector bosons with spin 1 allows the nature of electroweak symmetry breaking to be probed. Among all processes related to vector-boson scattering, the electroweak production of two jets and a $Z$-boson pair is a rare and important one. Here we report the observation of this process from proton–proton collision data corresponding to an integrated luminosity of 139 fb -1 recorded at a centre-of-mass energy of 13 TeV with the ATLAS detector at the Large Hadron Collider. We consider two different final states originating from the decays of the $Z$-boson pair: one containing four charged leptons and another containing two charged leptons and two neutrinos. The hypothesis of no electroweak production is rejected with a statistical significance of 5.7$σ$, and the measured cross-section for electroweak production is consistent with the Standard Model prediction. In addition, we report cross-sections for inclusive production of a $Z$-boson pair and two jets for the two final states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Dark states of electrons in a quantum system with two pairs of sublattices

A quantum state of matter that is forbidden to interact with photons and is therefore undetectable by spectroscopic means is called a dark state. This basic concept can be applied to condensed matter where it suggests that a whole band of quantum states could be undetectable across a full Brillouin zone. Here we report the discovery of such condensed-matter dark states in palladium diselenide as a model system that has two pairs of sublattices in the primitive cell. By using angle-resolved photoemission spectroscopy, we find valence bands that are practically unobservable over the whole Brillouin zone at any photon energy, polarization and scattering plane. Our model shows that two pairs of sublattices located at half-translation positions and related by multiple glide-mirror symmetries make their relative quantum phases polarized into only four kinds, three of which become dark due to double destructive interference. This mechanism is generic to other systems with two pairs of sublattices, and we show how the phenomena observed in cuprates, lead halide perovskites and density wave systems can be resolved by the mechanism of dark states. Our results suggest that the sublattice degree of freedom, which has been overlooked so far, should be considered in the study of correlated phenomena and optoelectronic characteristics.

electronic properties and materials↗
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Cesium exhibits different mesoscale segregation and ion pairing than lithium, sodium, or potassium in concentrated alkaline aqueous nitrite solutions

Understanding ion pairing in concentrated alkaline electrolytes facilitates the prediction and control of chemical processes in nuclear waste. While sodium is the dominant alkali metal in such systems, cesium often exhibits distinct bulk behavior relative to lighter alkali cations. Aqueous mixtures of cesium hydroxide and sodium nitrite were compared to alkali hydroxide analogs using small-angle x-ray scattering, revealing that cesium disrupts the sodium nitrite electrolyte structure, forming cesium-rich domains. This mesoscale segregation contrasts with the near-ideal mixing observed in other mixed hydroxide–nitrite systems. Raman spectroscopy indicates cesium–nitrite ion pairing, evidenced by vibrational shifts distinct from those associated with sodium. Multinuclear magnetic resonance spectroscopy further supports cesium–nitrite and cesium–hydroxide association, revealing a distinct local environment for nitrite in cesium-containing solutions. Together, these findings show that cesium promotes a unique solution structure dominated by specific ion pairing within segregated domains. This structural organization may influence radical generation pathways in high-ionic-strength alkaline media relevant to nuclear waste processing and management.

Nienhuis, Emily T. [Pacific Northwest National Lab↗
DOE OSTI2022

Self-consistent description of the halo nature of 31 Ne with continuum and pairing correlations

Here a relativistic structure model has previously been used to predict a halo structure for 31 Ne, consistent with halo signatures from measured reaction cross sections of Ne isotopes bombarding Carbon targets. However, previous attempts to calculate those cross sections with reaction models were missing contributions from resonances and pairing correlations in their structure input. Use a reaction model with our relativistic fully microscopic structure model input to predict these cross sections and momentum distributions and analyze for possible halo signatures. Structure input for exotic Ne isotopes were obtained via the analytical continuation of the coupling constant (ACCC) method based on the relativistic mean field (RMF) theory with Bardeen - Cooper - Schrieffer (BCS) pairing approximation, the RAB approach. Total reaction cross sections, one-neutron removal cross sections, and momentum distributions of breakup reaction products were calculated with a Glauber model using our relativistic structure input. Our predictions of total reaction and one-neutron removal cross sections of 31 Ne on a Carbon target were significantly enhanced compared with those of neighboring Neon isotopes, agreeing with measurements at 240 MeV/nucleon and consistent with a single neutron halo. Furthermore, our calculations of the inclusive longitudinal momentum distribution of the 30 Ne and valence neutron residues from the 31 Ne breakup reaction indicate a dilute density distribution in coordinate space, another halo signature. We give a full description of the halo nature of 31 Ne that includes a self-consistent use of pairing and continuum contributions that makes predictions consistent with reaction cross section measurements. This approach can be utilized to determine the halo structure of other exotic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Neutrino and pair creation in reconnection-powered coronae of accreting black holes

A ubiquitous feature of accreting black hole systems is their hard X-ray emission which is thought to be produced through Comptonization of soft photons by electrons and positrons in the vicinity of the black hole, in a region with optical depth of order unity. The origin and composition of this Comptonizing region, known as the corona, is a matter open for debate. In this paper we investigate the role of relativistic protons accelerated in black-hole magnetospheric current sheets for the pair enrichment and neutrino emission of AGN coronae. Our model has two free parameters, namely the proton plasma magnetization σ p , which controls the peak energy of the neutrino spectrum, and the Eddington ratio λ X,Edd (defined as the ratio between X-ray luminosity L X and Eddington luminosity L Edd ), which controls the amount of energy transferred to secondary particles. For sources with λ X,Edd ≳ λ Edd,crit (where λ Edd,crit ∼ 10 -1 for σ p = 10 5 or ∼ 10 -2 for σ p = 10 7 ), proton-photon interactions and γγ annihilation produce enough secondary pairs to achieve Thomson optical depths τ T ∼ 0.1-10. In the opposite case of λ X,Edd ≲ λ Edd,crit , the coronal pairs cannot originate only from hadronic interactions. Additionally, we find that the neutrino luminosity scales as L 2 X /L Edd for λ X,Edd ≲ λ Edd,crit , while it is proportional to L X for higher λ X,Edd values. We apply our model to four Seyfert galaxies, including NGC 1068, and discuss our results in light of recent IceCube observations.

active galactic nuclei↗
DOE OSTI2020

Evaluation of a pair-based, joint-likelihood association approach for regional infrasound event identification

SUMMARY A Bayesian framework for the association of infrasonic detections is presented and evaluated for analysis at regional propagation scales. A pair-based, joint-likelihood association approach is developed that identifies events by computing the probability that individual detection pairs are attributable to a hypothetical common source and applying hierarchical clustering to identify events from the pair-based analysis. The framework is based on a Bayesian formulation introduced for infrasonic source localization and utilizes the propagation models developed for that application with modifications to improve the numerical efficiency of the analysis. Clustering analysis is completed using hierarchical analysis via weighted linkage for a non-Euclidean distance matrix defined by the negative log-joint-likelihood values. The method is evaluated using regional synthetic data with propagation distances of hundreds of kilometres in order to study the sensitivity of the method to uncertainties and errors in backazimuth and time of arrival. The method is found to be robust and stable for typical uncertainties, able to effectively distinguish noise detections within the data set from those in events, and can be made numerically efficient due to its ease of parallelization.

58 GEOSCIENCES↗
DOE OSTI2020

The STRong lensing Insights into the Dark Energy Survey (STRIDES) 2017/2018 follow-up campaign: discovery of 10 lensed quasars and 10 quasar pairs

Here, we report the results of the STRong lensing Insights into the Dark Energy Survey (STRIDES) follow-up campaign of the late 2017/early 2018 season. We obtained spectra of 65 lensed quasar candidates with ESO Faint Object Spectrograph and Camera 2 on the NTT and Echellette Spectrograph and Imager on Keck, confirming 10 new lensed quasars and 10 quasar pairs. Eight lensed quasars are doubly imaged with source redshifts between 0.99 and 2.90, one is triply imaged (DESJ0345-2545, z = 1.68), and one is quadruply imaged (quad: DESJ0053-2012, z = 3.8). Singular isothermal ellipsoid models for the doubles, based on high-resolution imaging from SAMI on Southern Astrophysical Research Telescope or Near InfraRed Camera 2 on Keck, give total magnifications between 3.2 and 5.6, and Einstein radii between 0.49 and 1.97 arcsec. After spectroscopic follow-up, we extract multi-epoch grizY photometry of confirmed lensed quasars and contaminant quasar + star pairs from DES data using parametric multiband modelling, and compare variability in each system’s components. By measuring the reduced χ 2 associated with fitting all epochs to the same magnitude, we find a simple cut on the less variable component that retains all confirmed lensed quasars, while removing 94 per cent of contaminant systems. Based on our spectroscopic follow-up, this variability information improves selection of lensed quasars and quasar pairs from 34-45 per cent to 51–70 per cent, with most remaining contaminants being star-forming galaxies. Using mock lensed quasar light curves we demonstrate that selection based only on variability will over-represent the quad fraction by 10 per cent over a complete DES magnitude-limited sample, explained by the magnification bias and hence lower luminosity/more variable sources in quads.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

η-pairing in Hubbard models: From spectrum generating algebras to quantum many-body scars

In this work, we revisit the η-pairing states in Hubbard models and explore their connections to quantum many-body scars to discover a universal scars mechanism. η-pairing occurs due to an algebraic structure known as a spectrum generating algebra (SGA), giving rise to equally spaced towers of eigenstates in the spectrum. We generalize the original η-pairing construction and show that several Hubbard-like models on arbitrary graphs exhibit SGAs, including ones with disorder and spin-orbit coupling. We further define a restricted spectrum generating algebra (RSGA) and give examples of perturbations to the Hubbard-like models that preserve an equally spaced tower of the original model as eigenstates. The states of the surviving tower exhibit a subthermal entanglement entropy, and we analytically obtain parameter regimes for which they lie in the bulk of the spectrum, showing that they are exact quantum many-body scars. The RSGA framework also explains the equally spaced towers of eigenstates in several well-known models of quantum scars, including the Affleck-Kennedy-Lieb-Tasaki model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Charge transfer excitations, pair density waves, and superconductivity in moiré materials

Transition-metal dichalcogenide (TMD) bilayers are a new class of tunable moiré systems attracting interest as quantum simulators of strongly interacting electrons in two dimensions. In particular, recent theory predicts that the correlated insulator observed in WSe 2 /WS 2 at half filling is a charge-transfer insulator similar to cuprates and, upon further hole doping, exhibits a transfer of charge from anionlike to cationlike orbitals at different locations in the moiré unit cell. In this work, we demonstrate that in this doped charge-transfer insulator, tightly bound charge-2$\textit{e}$ excitations can form to lower the total electrostatic repulsion. This composite excitation, which we dub a trimer, consists of a pair of holes bound to a charge-transfer exciton. When the bandwidth of doped holes is small, trimers crystallize into insulating pair density waves at a sequence of commensurate doping levels. Further, when the bandwidth becomes comparable to the pair binding energy, itinerant holes and charge-2$\textit{e}$ trimers interact resonantly, leading to unconventional superconductivity similar to superfluidity in an ultracold Fermi gas near Feshbach resonance. Our theory is broadly applicable to strongly interacting charge-transfer insulators, such as WSe 2 /WS 2 or TMD homobilayers under an applied electric field.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fulde-Ferrell-Larkin-Ovchinnikov pairing induced by a Weyl nodal line in an Ising superconductor with a high critical field

Superconductivity and electron topology are two quantum phenomena that have attracted much interest, but no causal relationship between them has been reported because superconductivity is a many-body effect due to electron-electron interaction, while electron topology is a single-particle manifestation of electron states. In this work, we demonstrate that electron topology can induce Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) pairing in Ising Bardeen-Cooper-Schrieffer (IBCS) superconductors. Specifically, we predict that the nonmagnetic metals of the MA 2 Z 4 family, including α 1 -TaSi 2 P 4 , α 1 -TaSi 2 N 4 , α 2 -TaGe 2 P 4 , α 1 -NbSi 2 P 4 , and α 2 -NbGe 2 P 4 monolayers, are all IBCS superconductors with a transition temperature ranging from a few to tens of degrees Kelvin. The intrinsic IBCS pairing alone will enhance the in-plane critical field B c to ~20–60 times the Pauli limit B p , and the extrinsic FFLO pairing evoked by topological Weyl nodal lines under a magnetic field can further double the B c /B p ratio. Our findings not only enrich the fundamental relationship between superconductivity and electron topology, but they also yield an effective approach to enhance the robustness of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Two types of superconducting pairs in stripe-ordered La 2 - x Ba x CuO 4 ( x = 1 / 8 ) : Evidence from resistivity measurements

Recent angle-resolved c-axis resistivity measurements of the stripe-ordered La 2-x Ba x CuO 4 (LBCO) with x = 1/8 revealed an unexpected dependence on the direction of the in-plane magnetic field. We argue that these and other available data for the c-axis transport point to the existence of superconducting pairs of two different types in the x = 1/8 LBCO below the stripe ordering temperature. The pairs of one type carry finite momentum and are confined to the Cu-O planes; the pairs of other type (probably the conventional d wave with zero momentum) propagate along narrow conducting channels traversing the sample in the c-axis direction. The evidence for this comes from the observed exponential temperature dependence of the c-axis resistivity ρ c (T ) which we attribute to the thermally excited slips of the superconducting phase and flux flows. We present a simple theory to fit the observed π/2-periodic dependence of ρ c on the direction of the in-plane magnetic field and the other data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗