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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Plasmon excitations in chemically heterogeneous nanoarrays

The capability of collective excitations, such as localized surface plasmon resonances, to produce a versatile spectrum of optical phenomena is governed by the interactions within the collective and single-particle responses in the finite system. In many practical instances, plasmonic metallic nanoparticles and arrays are either topologically or chemically heterogeneous, which affects both the constituent transitions and their interactions. Here, the formation of collective excitations in weakly Cu- and Pd-doped Au nanoarrays is described using time-dependent density functional theory. The additional impurity-induced modes in the optical response can be thought to result from intricate interactions between separated excitations or transitions. In this work, we investigate the heterogeneity at the impurity level, the symmetry aspects related to the impurity position, and the influence of the impurity position on the confinement phenomena. The chemically rich and symmetry-dependent quantum mechanical effects are analyzed with transition contribution maps demonstrating the possibility to develop nanostructures with more controlled collective properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Hydrodynamics of nonintegrable systems from a relaxation-time approximation

We develop a general kinetic theory framework to describe the hydrodynamics of strongly interacting, nonequilibrium quantum systems in which integrability is weakly broken, leaving a few residual conserved quantities. This framework is based on a generalized relaxation-time approximation; it gives a simple, but surprisingly accurate, prescription for computing nonequilibrium transport even in strongly interacting systems. We validate the predictions of this approximation against matrix product operator calculations on chaotic quantum spin chains, finding surprisingly good agreement. Lastly, we show that despite its simplicity, our framework can capture phenomena distinctive to strongly interacting systems, such as widely separated charge and energy diffusion constants.

1-dimensional spin chains↗
DOE OSTI2021

Observation of Quasiparticle Pair Production and Quantum Entanglement in Atomic Quantum Gases Quenched to an Attractive Interaction

We report observation of quasiparticle pair-production and characterize quantum entanglement created by a modulational instability in an atomic superfluid. By quenching the atomic interaction to attractive and then back to weakly repulsive, we produce correlated quasiparticles and monitor their evolution in a superfluid through evaluating the in situ density noise power spectrum, which essentially measures a 'homodyne' interference between ground state atoms and quasiparticles of opposite momenta. We observe large amplitude growth in the power spectrum and subsequent coherent oscillations in a wide spatial frequency band within our resolution limit, demonstrating coherent quasiparticle generation and evolution. Here, the spectrum is observed to oscillate below a quantum limit set by the Peres-Horodecki separability criterion of continuous-variable states, thereby confirming quantum entanglement between interaction quench-induced quasiparticles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

On a Spectral Method for β -particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2fdg5) bound excitation scattering to total thermalization is ~0.002–0.003.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Idealized simulations of wind farm interactions with intermittent turbulence in stable boundary layer conditions

Stable atmospheric boundary layer conditions typically correspond to weak turbulence levels, but intermittent periods of elevated turbulence can occur during otherwise quiescent conditions. The interaction between intermittent turbulence and wind turbines is not well understood because of sparse observations, as well as the difficulty in realistically resolving small-scale turbulence during strongly stable conditions with numerical simulations. In this study, an explicit filtering and reconstruction approach for large-eddy simulation (LES) is used to simulate weakly and strongly stable conditions, with surface cooling rates of −0.2 and −2.0 K h −1 , respectively. This approach can sustain resolved background turbulence at relatively coarse grid spacing and stronger stratification compared to conventional closures, permitting more realistic intermittent stable boundary layer (SBL) turbulence. The idealized LES capability of the Weather Research and Forecasting model is employed with turbine rotors parameterized using generalized actuator disks to examine (1) how the presence of turbine wakes affects SBL evolution and (2) the effect of intermittent turbulence on power production and wake recovery. Wakes increase mixing and deepen the SBL, with a stronger effect under strongly stable conditions, primarily because the SBL is shallower and closer to the top of the wind turbine rotor layer. Intermittent turbulence does not have a significant impact on mean power generation and wake recovery because the relevant intermittent turbulent structures in this study only affect the bottom half of the rotor disk. Power production is, however, more variable during periods of elevated turbulence, demonstrating the impact of SBL intermittency. This study uses an idealized configuration, focusing on LES model performance and physical understanding, with the goal of informing future simulations of the conditions observed during the American Wake Experiment.

Energy - Wind↗
DOE OSTI2022

Origin of the magnetic couplings for the weak ferromagnet Li + [TCNE] •- (TCNE = Tetracyanoethylene)

Based upon the 16-K crystal structure, the nearest-neighbor spin couplings (J; H = –2JS a •S b ) for the weak ferromagnet (=canted antiferromagnet) Li + [TCNE] •- (TCNE = tetracyanoethylene) (T c = 21 K), which possesses two interpenetrating diamondoid sublattices with two layers of parallel [TCNE] •- s canted with respect to each other by ~60°, are computed at the B3LYP/aug-cc-pV-TZ-level. Li[TCNE] has computed interlattice, through-space interactions that exceed the intralattice, through-bonding to Li + interactions, that are antiferromagnetic. The interlattice interactions dominate the spin coupling leading to the observed weak ferromagnetic behavior. Finally, the computed J's based upon the 50-K structure have the strongest ferromagnetic intralayer interlattice interactions increase by 2.9 ± 0.6% while the antiferromagnetic interlayer interlattice interaction increases by 23% with respect to the 16K results and are in accord with the observed initial increase and subsequent decrease in the temperature dependence of the canting angle that is a consequence of the these changing opposed interactions arising from the change in structure as a function of temperature.

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

Quasiparticle characteristics of the weakly ferromagnetic Hund metal MnSi

Hund metals are multiorbital systems with 3d or 4d electrons exhibiting both an itinerant character and local moments, and they feature Kondo-like screenings of local orbital and spin moments, with suppressed coherence temperatures driven by Hund's coupling J H . They often exhibit magnetic order at low temperature, but how the interaction between the Kondo-like screening and long-range magnetic order is manifested in the quasiparticle spectrum remains an open question. Here, we present the spectroscopic signature of such an interaction in a Hund metal candidate MnSi exhibiting weak ferromagnetism. Our photoemission measurements reveal renormalized quasiparticle bands near the Fermi level with strong momentum dependence: The ferromagnetism manifests through possibly exchange-split bands (Q1) below T C , while the spin/orbital screenings lead to the gradual development of quasiparticles (Q2) upon cooling. Our results demonstrate how the characteristic spin/orbital coherence in a Hund metal could coexist and compete with the magnetic order to form a weak itinerant ferromagnet, via quasiparticle bands that are well separated in momentum space and exhibit distinct temperature dependence. Here, our results imply that the competition between the spin/orbital screening and the magnetic order in a Hund metal bears interesting similarities to the Kondo lattice systems

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Toward precision Fermi-liquid theory in two dimensions

The ultracold and weakly coupled Fermi gas in two spatial dimensions is studied in an effective field theory framework. It has long been observed that universal corrections to the energy density to two orders in the interaction strength do not agree with Monte Carlo simulations in the weak-coupling regime. Here, universal corrections to three orders in the interaction strength are obtained, and are shown to provide agreement between theory and simulation. Special consideration is given to the scale ambiguity associated with the nontrivial renormalization of the singular contact interactions. Further, the isotropic superfluid gap is obtained to next-to-leading order, and nonuniversal contributions to the energy density due to effective range effects, p -wave interactions, and three-body forces are computed. Results are compared with precise Monte Carlo simulations of the energy density and the contact in the weakly coupled attractive and repulsive Fermi-liquid regimes. In addition, the known all-orders sum of ladder and ring diagrams is compared with Monte Carlo simulations at weak coupling and beyond.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Dynamic Aperture Evaluation for the Hadron Storage Ring in the Electron-Ion Collider

The Electron-Ion Collider (EIC) is aiming at a design luminosity of 1e34 cm⁻²s⁻¹. To maintain such a high luminosity, both beams in the EIC need an acceptable beam lifetime in the presence of the beam-beam interaction. For this purpose, we carried out weak-strong element-by-element particle tracking to evaluate the long-term dynamic aperture for the hadron ring lattice design. We improved our simulation code SimTrack to treat some new lattice design features, such as radially offset on-momentum orbits, coordinate transformations in the interaction region, etc. In this article, we will present the preliminary dynamic aperture calculation results with β^{*}- function scan, radial orbit shift, crossing angle collision, and magnetic field errors.

Luo, Y.↗
DOE OSTI2024

Superconductivity in a topological lattice model with strong repulsion

The highly tunable nature of synthetic quantum materials-both in the solid-state and cold atom contexts-invites examining which microscopic ingredients aid in the realization of correlated phases of matter such as superconductors. Recent experimental advances in moiré materials suggest that unifying the features of the Fermi-Hubbard model and quantum Hall systems creates a fertile ground for the emergence of such phases. Here, we introduce the "double Hofstadter"model, a minimal 2D lattice model that incorporates exactly these features: Time-reversal symmetry, band topology, and strong repulsive interactions. By using infinite cylinder density matrix renormalization group methods (cylinder iDMRG), we investigate the ground state phase diagram of this model. We find that it hosts an interaction-induced quantum spin Hall insulator and demonstrate that weakly hole-doping this state gives rise to a superconductor at a finite circumference, with indications that this behavior persists on larger cylinders. Further, at the aforementioned circumference, the superconducting phase is surprisingly robust to perturbations including additional repulsive interactions in the pairing channel. By developing a technique to probe the superconducting gap function in iDMRG, we phenomenologically characterize the superconductor. Namely, we demonstrate that it is formed from the weak pairing of holes atop the quantum spin Hall insulator. Furthermore, we determine the pairing symmetry of the superconductor, finding it to be p-wave-reminiscent of the unconventional superconductivity reported in experiments on twisted bilayer graphene (TBG). Motivated by this, we elucidate structural similarities and differences between our model and those of TBG in its chiral limit. Finally, to provide a more direct experimental realization, we detail an implementation of our Hamiltonian in a system of cold fermionic alkaline-earth atoms in an optical lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Insights into the Interaction of Redox Active Organic Molecules and Solvents with the Pristine and Defective Graphene Surfaces from Density Functional Theory

A systematic study is reported on the interaction of two representative redox active organic molecules and two solvent molecules with pristine and defective graphene surfaces as a model of an electrode surface of a redox flow battery (RFB). The redox active molecules include a catholyte, 2,5-di-tert-butyl-1,4-dimethoxybenzene (DDB), and an anolyte molecule, benzothiadiazole (BTZ), and the solvent molecules include acetonitrile (MeCN) and ethylene carbonate (EC). The graphene defects investigated include a single vacancy, double vacancy, zigzag step edge, and armchair step edge. Computations suggest that the interactions of all molecules with a pristine graphene surface are relatively weak (0.2 to 0.8 eV) and dominated by van der Waals effects; therefore, these molecules are chemically stable upon interacting with pristine nondefective graphene. The BTZ, DDB, MeCN, and EC molecules interact strongly (1.5 to 5.5 eV) with the single vacancy and zigzag step edges of graphene that leads to the possible decomposition of the molecules with strength of interaction in the order of MeCN > BTZ > DDB > EC and MeCN > EC > BTZ > DDB, respectively. Calculations show that the BTZ, DDB, MeCN, and EC molecules interact less strongly (0.2 to 1.4 eV) to the double vacancy and armchair step edge than to the single vacancy and zigzag step edge. The binding energies of the molecules were significantly reduced when interacting with the passivated defects, suggesting that the passivation of the defects could help prevent unwanted chemical interactions between the neutral molecules and the electrode surface. In all organic RFBs, one of the crucial bottlenecks is the stability of the constituent molecules with the electrode material, and this study provides insights into the chemical interaction of selected candidate species with a model carbon electrode.

Howard, Jason D.↗
DOE OSTI2020

Stabilization of NbTe 3 , VTe 3 , and TiTe 3 via Nanotube Encapsulation

The structure of MX 3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common across a range of M and X atoms (e.g. NbSe 3 , HfTe 3 , TaS 3 ), but not all M and X combinations are stable. We report here that three new members of the MX 3 family which are not stable in bulk, specifically NbTe 3 , VTe 3 , and TiTe 3 , can be synthesized in the few- to single-chain limit via nano-confined growth within the stabilizing cavity of multi-walled carbon nanotubes. Transmission electron microscopy (TEM) and atomic-resolution scanning transmission electron microscopy (STEM) reveal the chain-like nature and the detailed atomic structure. The synthesized materials exhibit behavior unique to few-chain quasi-1D structures, such as multi-chain spiraling and a trigonal anti-prismatic rocking distortion in the single-chain limit. Density functional theory (DFT) calculations provide insight into the crystal structure and stability of the materials, as well as their electronic structure.

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

Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach

Abstract Charge transport in organic molecular crystals (OMCs) is conventionally categorized into two limiting regimes − band transport, characterized by weak electron-phonon (e-ph) interactions, and charge hopping due to localized polarons formed by strong e-ph interactions. However, between these two limiting cases there is a less well understood intermediate regime where polarons are present but transport does not occur via hopping. Here we show a many-body first-principles approach that can accurately predict the carrier mobility in this intermediate regime and shed light on its microscopic origin. Our approach combines a finite-temperature cumulant method to describe strong e-ph interactions with Green-Kubo transport calculations. We apply this parameter-free framework to naphthalene crystal, demonstrating electron mobility predictions within a factor of 1.5−2 of experiment between 100 and 300 K. Our analysis reveals the formation of a broad polaron satellite peak in the electron spectral function and the failure of the Boltzmann equation in the intermediate regime.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-Density Parity-Check Stabilizer Codes as Gapped Quantum Phases: Stability under Graph-Local Perturbations

We generalize the proof of stability of topological order, due to Bravyi, Hastings, and Michalakis, to stabilizer Hamiltonians corresponding to low-density parity-check (LDPC) codes without the restriction of geometric locality in Euclidean space. We consider Hamiltonians 𝐻 0 defined by ⟦𝑁,𝐾,𝑑⟧ LDPC codes, which obey certain topological quantum order conditions: (i) code distance 𝑑 ≥ 𝑐⁢log (𝑁), implying local indistinguishability of ground states, and (ii) a mild condition on local and global compatibility of ground states—these include good quantum LDPC codes and the toric code on a hyperbolic lattice, among others. We consider stability under weak perturbations that are quasilocal on the interaction graph defined by 𝐻 0 and that can be represented as sums of bounded-norm terms. As long as the local perturbation strength is smaller than a finite constant, we show that the perturbed Hamiltonian has well-defined spectral bands originating from the 𝑂⁡(1) smallest eigenvalues of 𝐻 0 . The band originating from the smallest eigenvalue has 2 𝐾 states, is separated from the rest of the spectrum by a finite energy gap, and has exponentially narrow bandwidth 𝛿 =𝐶⁢𝑁⁢𝑒 −Θ⁡(𝑑) , which is tighter than the best-known bounds even in the Euclidean case. We also obtain that the new ground-state subspace is related to the initial-code subspace by a quasilocal unitary, allowing one to relate their physical properties. Our proof uses an iterative procedure that performs successive rotations to eliminate non-frustration-free terms in the Hamiltonian. Our results extend to quantum Hamiltonians built from classical LDPC codes, which give rise to stable symmetry-breaking phases. These results show that LDPC codes very generally define stable gapped quantum phases, even in the non-Euclidean setting, initiating a systematic study of such phases of matter.

mathematical physics↗
DOE OSTI2020

Suppression of superconducting parameters by correlated quasi-two-dimensional magnetic fluctuations

In this work, we consider a clean layered magnetic superconductor in which a continuous magnetic transition takes place inside a superconducting state. We assume that the exchange interaction between superconducting and magnetic subsystems is weak so that superconductivity is not destroyed at the magnetic transition. A representative example of such material is Rb Eu Fe 4 As 4 . We investigate the suppression of the superconducting gap and superfluid density by correlated magnetic fluctuations in the vicinity of the magnetic transition. The influence of nonuniform exchange field on superconducting parameters is very sensitive to the relation between the magnetic correlation length ξ h and superconducting coherence length ξ s defining the ‘scattering’ ( ξ h < ξ s ) and ‘smooth’ ( ξ h > ξ s ) regimes. As a small uniform exchange field does not affect the superconducting gap and superfluid density at zero temperature, smoothening of the spatial variations of the exchange field reduces its effects on these parameters. We develop a quantitative description of this ‘scattering-to-smooth’ crossover for the case of quasi-two-dimensional magnetic fluctuations realized in Rb Eu Fe 4 As 4 . Since the magnetic-scattering energy scale is comparable with the gap in the crossover region, the standard quasiclassical approximation is not applicable and full microscopic treatment is required. We find that the corrections to both the gap and superfluid density increase proportionally to ξ h until it remains much smaller than ξ s . In the opposite limit, when the correlation length exceeds the coherence length both parameters have much weaker dependence on ξ h . Moreover, the gap correction may decrease with increasing of ξ h in the immediate vicinity of the magnetic transition if it is located at temperature much lower than the superconducting transition. We also find that the crossover between the two regimes is unexpectedly broad: The standard scattering approximation becomes sufficient only when ξ h is substantially smaller than ξ s .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic interactions of 4 f electrons in the topological insulator chalcogenide Bi 2 Se 3

Here, the gap opening mechanism of a topological insulator, the quantum anomalous Hall effect and the axion physics are still pressing open questions and a microscopic viewpoint to further understand the role of magnetism in topology is highly desirable. In this work we have performed a micro scopic investigation, by means of electron spin resonance (ESR) along with complementary bulk measurements, on the chalcogenide (Bi 1-x Gd x ) 2 Se 3 (x = 0, 0.001, 0.002 and 0.006). Our analysis of the Gd 3+ spin dynamics reveal no significant change of the Fermi surface as a function of Gd 3+ concentration, which indicates that the 4f magnetism is different from the non-local effects induced by transition metals (d electrons) substitutions. Additionally, we observe an unusual evolution of the Gd 3+ ESR spectra as a function of the applied magnetic field, which we discuss considering the magnetic interaction between Gd 3+ 4f electrons and impurity centers such as Se vacancies. This interaction would give rise to a local weak antilocalization effect surrounding the Gd 3+ ions. Such mechanism is observable due to particular details of the Gd 3+ 4f electrons magnetism in this system compared to d electrons. Our work points out that rare earth substitutions in this model topological insulator is a promising path to explore the axion insulating systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗