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At least 1,063 records · Page 59

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DOE OSTI2020

Spatially inhomogeneous competition between superconductivity and the charge density wave in YBa 2 Cu 3 O 6.67

The charge density wave in the high-temperature superconductor YBa 2 Cu 3 O 7-x (YBCO) has two different ordering tendencies differentiated by their c-axis correlations. These correspond to ferro- (F-CDW) and antiferro- (AF-CDW) couplings between CDWs in neighbouring CuO 2 bilayers. This discovery has prompted several fundamental questions: how does superconductivity adjust to two competing orders and are either of these orders responsible for the electronic reconstruction? Here we use x-ray diffraction to study YBa 2 Cu 3 O 6.67 as a function of magnetic field and temperature. We show that regions with F-CDW correlations suppress superconductivity more strongly than those with AF-CDW correlations. This implies that an inhomogeneous superconducting state exists, in which some regions show a fragile form of superconductivity. By comparison of F-CDW and AF-CDW correlation lengths, it is concluded that F-CDW ordering is sufficiently long-range to modify the electronic structure. Our study thus suggests that F-CDW correlations impact both the superconducting and normal state properties of YBCO.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr 3

Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought to impact their optical and thermal properties, yet detailed structural and temporal correlations of their atomic motions remain poorly understood. Here, these correlations are resolved in CsPbBr 3 crystals using momentum-resolved neutron and X-ray scattering measurements as a function of temperature, complemented with first-principles simulations. We uncover a striking network of diffuse scattering rods, arising from the liquid-like damping of low-energy Br-dominated phonons, reproduced in our simulations of the anharmonic phonon self-energy. Here, these overdamped modes cover a continuum of wave vectors along the edges of the cubic Brillouin zone, corresponding to two-dimensional sheets of correlated rotations in real space, and could represent precursors to proposed two-dimensional polarons. Further, these motions directly impact the electronic gap edge states, linking soft anharmonic lattice dynamics and optoelectronic properties. These results provide insights into the highly unusual atomic dynamics of halide perovskites, relevant to further optimization of their optical and thermal properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ultrafast electron diffraction: Visualizing dynamic states of matter

Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium structures with the highest possible spatial resolution, recent research efforts have been directed toward the long-sought-after dream of visualizing the dynamic evolution of matter in real time. The atomic behavior at ultrafast timescales carries critical information on phase transition and chemical reaction dynamics, the coupling of electronic and nuclear degrees of freedom in materials and molecules, and the correlation among structure, function, and previously hidden metastable or nonequilibrium states of matter. Ultrafast electron pulses play an essential role in this scientific endeavor, and their generation has been facilitated by rapid technical advances in both ultrafast laser and particle accelerator technologies. Here this review presents a summary of the noteworthy developments in this field in the last few decades. The physics and technology of ultrafast electron beams is presented with an emphasis on the figures of merit most relevant for ultrafast electron diffraction experiments. Recent developments in the generation, manipulation, and characterization of ultrashort electron beams aimed at improving the combined spatiotemporal resolution of these measurements are discussed. The fundamentals of electron scattering from atomic matter and the theoretical frameworks for retrieving dynamic structural information from solid-state and gas-phase samples is described. Essential experimental techniques and several landmark works that have applied these approaches are also highlighted to demonstrate the widening applicability of these methods. Ultrafast electron probes with ever-improving capabilities, combined with other complementary photon-based or spectroscopic approaches, hold tremendous potential for revolutionizing our ability to observe and understand energy and matter at atomic scales.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+lo) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of the Kohn–Sham equations. However, that common central task opens a possible route to performance enhancement, namely to offload the basic LAPW/APW+lo algorithms to a library optimized purely for that purpose. To explore that opportunity, we have interfaced the Exciting-Plus (“EP”) LAPW/APW+lo DFT code with the highly optimized SIRIUS multi-functional DFT package. This simplest realization of the separation of concerns approach yields substantial performance over the base EP code via additional task parallelism without significant change in the EP source code or user interface. We provide benchmarks of the interfaced code against the original EP using small bulk systems, and demonstrate performance on a spin-crossover molecule and magnetic molecule that are of size and complexity at the margins of the capability of the EP code itself.

Zhang, Long↗

NASA NTRS1973

The initial stage of development of type IV radio bursts and the relation to expanding magnetic bottles

Using the observed data for wideband type IV solar radio bursts, the onset time differences between the microwave and metric frequencies and the peak flux intensities of the metric component are analyzed as a function of the longitudinal position of the associated flares on the solar disk. It is shown that this time difference is dependent on the position of the associated flare and that the peak flux intensity reaches maximum when a flare occurs in the region from 10 to 40 deg west of the central meridian of the solar disk. These results are explained by taking into account the eastward expansion of magnetic bottles which trap mildly relativistic electrons responsible for type IV bursts. The relation between these magnetic bottles and shock waves which excite type II radio bursts is discussed.

Sakurai, K.↗

NASA NTRS2017

S-band Smallsat InSAR Constellation for Surface Deformation Science

Surface deformation studies using repeat-pass interferometric SAR have evolved into a powerful tool for geophysicists studying earthquake fault zones, volcanoes, ice sheet motion, and subterranean aquifers. Longer wavelengths (S-Band and L-Band) are preferred because they do not decorrelate as quickly as shorter wavelengths. Rapid revisit (1-3 days) is preferred because it allows the study of these phenomena at the timescales at which they commonly occur. Global access on such timescales is also required. Vector surface deformation measurements, taken from more than one direction, are a desired feature. This paper describes the conceptual architecture of a longer wave length, Smallsat SAR constellation of up to 12 satellites for rapid revisit surface deformation studies. The key to making such a constellation affordable is to lower launch costs, spacecraft costs, and instrument (SAR) costs. The first two objectives can be achieved using an ESPA-ring class, or Smallsat spacecraft. The third objective requires a SAR instrument sized to fit the mass and volume constraints imposed by such a spacecraft. Current state-of-the-art in miniaturization of electronics means that the radar transmit, receive and data handling functions can easily be implemented in a compact, low mass solution. The most significant challenge in designing a SAR to fit the Smallsat paradigm is in the dimensions of the antenna. The antenna sizing problem is addressed by adopting a smaller antenna than allowed by conventional SAR design rules. The baseline antenna design is simple, requiring no electronic beam-steering or beam-forming capability. Both reflectarray and microstrip patch antenna solutions are considered. The antenna structure is dual-purpose, to limit the overall system mass, with solar panels on the backplane providing power for the radar and spacecraft. The proposed solution easily accommodates radar squint angles of +/-30 degrees for repeat-pass interferometry measurements from multiple direct

Freeman, Anthony↗

NASA NTRS1991

Particle motion in the tail current sheet

Theory of particle motion in current sheets is reviewed. For small, approximately constant normal magnetic field, Bz, particles oscillate about the current sheet and 'live' within the sheet for one-half gyroperiod based on Bz. This lifetime replaces the mean collision time in the Lorentzian conductivity and thus gives rise to the concept of an inertial (or gyro-) conductivity. A substorm model by Coroniti utilizes this conductivity to allow reconnection to proceed without anomalous processes, due to wave-particle interactions. Chaotic particle orbits may at times be important to the dynamics, depending on parameters such as particle energy, current sheet thickness, and field line curvature. A current sheet model with neutral line predicts a ridge structure and asymmetries in the distribution function. Ion distributions near the plasma sheet boundary layer, during the CDAW 6 interval, are consistent with the model predictions. In recent studies by Mitchell et al. and Williams et al., the major current carriers during the growth phase of a substorm were found to be adiabatic electrons not more than 1 keV, but just before a current disruption event, the tail current was mainly carried by energetic ions undergoing current sheet oscillation.

Speiser, T. W.↗

DOE OSTI2023

Accuracy of ghost rotationally invariant slave-boson and dynamical mean field theory as a function of the impurity-model bath size

Here, we compare the accuracy of the ghost rotationally invariant slave-boson (g-RISB) theory and dynamical mean field theory (DMFT) on the single-band Hubbard model, as a function of the number of bath sites in the embedding impurity Hamiltonian. Our benchmark calculations confirm that the accuracy of g-RISB can be systematically improved by increasing the number of bath sites, similar to DMFT. With a few bath sites, we observe that g-RISB is systematically more accurate than DMFT for the ground-state observables. On the other hand, the relative accuracy of these methods is generally comparable for the quasiparticle weight and the spectral function. As expected, we observe that g-RISB satisfies the variational principle in infinite dimensions, as the total energy decreases monotonically towards the exact value as a function of the number of bath sites, suggesting that the g-RISB wave function may approach the exact ground state in infinite dimensions. Our results suggest that the g-RISB is a promising method for first-principles simulations of strongly correlated matter, which can capture the behavior of both static and dynamical observables, at a relatively low computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Binding and excitations in Si x H y molecular systems using quantum Monte Carlo

In this work, we present high-accuracy correlated calculations of small SixHy molecular systems in both the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis set expansions. The calculations are carried out in a valence-only framework using recently derived correlation consistent effective core potentials. Our primary goal is to understand the fixed-node diffusion QMC errors in both the ground and excited states with single-reference trial wave functions. Using a combination of methods, we demonstrate the very high accuracy of the QMC atomization energies being within ≈0.07 eV or better when compared with essentially exact results. By employing proper choices for trial wave functions, we have found that the fixed-node QMC biases for total energies are remarkably uniform ranging between 1% and 3.5% with absolute values at most ≈0.2 eV across the systems and several types of excitations such as singlets and triplets as well as low-lying and Rydberg-like states. Our results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

The initial stage of development of type 4 radio bursts and the relation to expanding magnetic bottles

Using observed data for wide-band type IV solar radio bursts, the onset time differences between the microwave and metric frequencies and the peak flux intensities of the metric component were analyzed as a function of the longitudinal position of associated flares on the solar disk. It is shown that this time difference is dependent on the position of associated flares and that the peak flux intensity reaches maximum when a flare occurs in the region 10 to 40 deg west of the central meridian of the solar disk. These results are explained by taking into account the eastward expansion of magnetic bottles which trap mildly relativistic electrons responsible for type IV bursts. Discussion is also made of the relation between these magnetic bottles and shock waves which excite type II radio bursts.

Sakurai, K.↗

NASA NTRS1974

Shock-wave structure in a partially ionized gas

The structure of a steady plane shock in a partially ionized gas has been investigated using the Boltzmann equation with a kinetic model as the governing equation and the discrete ordinate method as a tool. The effects of the electric field induced by the charge separation on the shock structure have also been studied. Although the three species of an ionized gas travel with approximately the same macroscopic velocity, the individual distribution functions are found to be very different. In a strong shock the atom distribution function may have double peaks, while the ion distribution function has only one peak. Electrons are heated up much earlier than ions and atoms in a partially ionized gas. Because the interactions of electrons with atoms and with ions are different, the ion temperature can be different from the atom temperature.

Lu, C. S.↗

DOE OSTI2020

Cross-field electron diffusion due to the coupling of drift-driven microinstabilities

In this paper, the nonlinear interaction between kinetic instabilities driven by multiple ion beams and magnetized electrons is investigated. Electron diffusion across magnetic field lines is enhanced by the coupling of plasma instabilities. Here, a two-dimensional collisionless particle-in-cell simulation is performed accounting for singly and doubly charged ions in a cross-field configuration. Consistent with prior linear kinetic theory analysis and observations from coherent Thomson scattering experiments, the present simulations identify an ion-ion two-stream instability due to multiply charged ions (flowing in the direction parallel to the applied electric field) which coexists with the electron cyclotron drift instability (propagating perpendicular to the applied electric field and parallel to the ExB drift). Small-scale fluctuations due to the coupling of these naturally driven kinetic modes are found to be a mechanism that can enhance cross-field electron transport and contribute to the broadening of the ion velocity distribution functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1983

An investigation of turbulent scatter from the mesosphere as observed by coherent-scatter radar

Turbulent scatter from he mesosphere is observed using the Urbana coherent-scatter radar. The variation in signal-to-noise ratio as a function of time-of-day is examined. The origin of scattering regions is investigated by comparing the variations in scattered power and Doppler velocity. Nighttime echoes are shown for periods of enhanced electron concentration. The spectrum of the returned signal is studied with a resolution of ten seconds. Spectral information is used to increase altitude resolution and observe the motion of scatterers. The expected variation in signal-to-noise ratio with solar flux is observed. It is found that variations in the scattered power generally do not correspond to the gravity waves which are simultaneously observed. Turbulent layers are observed at altitudes with high shear in the horizontal velocity and at altitudes with low shear. The ten-second resolution is necessary to distinguish meteor echoes from echoes produced by the advection of a scattering layer through the radar beam.

Gibbs, K. P.↗

DOE OSTI2021

Metal Ion Fluxes Controlling Amphibian Fertilization

Mammalian oocytes undergo major changes in zinc content and localization to be fertilized, the most striking being the rapid exocytosis of over 10 billion zinc ions in what are known as zinc sparks. Here, we report that fertilization of amphibian Xenopus laevis eggs also initiates a zinc spark that progresses across the cell surface in coordination with dynamic calcium waves. This zinc exocytosis is accompanied by a newly recognized loss of intracellular manganese. Synchrotron-based X-ray fluorescence and analytical electron microscopy reveal that zinc and manganese are sequestered in a system of cortical granules that are abundant at the animal pole. Through electron-nuclear double-resonance studies, we rule out Mn2+ complexation with phosphate or nitrogenous ligands in intact eggs, but the data are consistent with a carboxylate coordination environment. Our observations suggest that zinc and manganese fluxes are a conserved feature of fertilization in vertebrates and that they function as part of a physiological block to polyspermy.

Seeler, John F.↗

DOE OSTI2024

Complete quasilinear model for the acceleration-driven lower hybrid drift instability and a computational assessment of its validity

A complete quasilinear model is derived for the electrostatic acceleration-driven lower hybrid drift instability in a uniform two-species low-beta plasma in which current is perpendicular to the background magnetic field. The model consists of coupled nonlinear velocity space diffusion equations for the volume-averaged ion and electron distribution functions. Each species' diffusion coefficient depends on a time-evolving spectral density of the electric-field energy per unit volume and a time-evolving dispersion relation. The dispersion relation is expressed analytically in integral form without the use of asymptotic limits and applies to arbitrary distribution functions, so long as they can be expressed as a function of one velocity coordinate, e.g., f⁡(vy) or f⁡(v⊥). The quasilinear model conserves energy and is complete in that it fully describes the evolution of the distribution functions, including resonant and nonresonant particle-wave interactions, while accounting for distribution-function-dependent mixed-complex frequencies. Further, the quasilinear diffusion model is solved numerically and self-consistently using a Crank-Nicolson temporal discretization and a second-order finite-volume velocity-space discretization. Numerical solutions are compared to nonlinear fourth-order accurate continuum kinetic Vlasov-Poisson simulations. Evolution of electric-field energy, growth rates, distribution functions, and diffusion coefficients are shown to be in agreement with Vlasov simulations. The quasilinear model is shown to predict anomalous transport terms, like resistivity and heating, to within a factor of order unity. Discrepancies between the quasilinear model and Vlasov simulations are assessed and attributed primarily to lack of damping in the quasilinear description and to the use of unperturbed-orbit susceptibilities in the linear theory dispersion relation. The results illuminate the predictive accuracy of the quasilinear model, place approximate bounds on its validity, and provide much needed vetting of quasilinear theory's ability to predict the nonlinear state of a microturbulent plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo

Abstract We present a discussion of recent progress in excited‐state‐specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state predictions across singly excited, doubly excited, and charge transfer states. Both of these fields have seen important advances supporting excited state simulation in recent years, including the introduction of more effective excited‐state‐specific optimization methods, improved handling of complicated wave function forms, and ways of explicitly balancing the quality of wave functions for ground and excited states. To emphasize the promise that exists at this intersection, we provide demonstrations using a combination of excited‐state‐specific complete active space self‐consistent field theory, selected configuration interaction, and state‐specific variance minimization. These demonstrations show that combining excited‐state‐specific quantum chemistry and variational Monte Carlo can be more reliably accurate than either equation of motion coupled cluster theory or multi‐reference perturbation theory, and that it can offer new clarity in cases where existing high‐level methods do not agree. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

Otis, Leon↗

NASA NTRS2023

SelenITA: A Dual Point Lunar Mission to Characterize the Near Surface Dust and Electromagnetic Plasma Environment

SelenITA is a dual CubeSat mission that will provide the first multi-point dust, plasma, and magnetic field measurements in lunar orbit. This mission will advance the understanding of the electromagnetic space environment at the Moon in support of the Artemis program, exploration, and the geosciences. Here we present the science rationale motivating the mission. The candidate mission science objectives include: (1) constrain the origins of crustal magnetic fields; (2) determine the nature of plasma interactions with crustal magnetic fields; (3) characterize plasma waves and turbulence at the Moon; (4) characterize the lunar surface electric potential in varying plasma environments; (5) constrain the composition, thermal state, and structure of the lunar upper mantle and crust; (6) characterize the ionizing radiation in lunar orbit; and lastly, (7) determine the density of the dust exosphere as a function of latitude, longitude, and altitude, including the lunar polar space environment. The measurement requirements include simultaneous two-point observations of the 3-component vector magnetic field, plasma distribution (flux, energy, density, temperature), and single-point observations of energetic particles (protons, electrons, gamma rays), and dust. These measurements are important because it helps us understand how future astronauts, robots, and space hardware will live and work on the lunar surface.

space weather↗

NASA NTRS2023

SelenITA: A Dual Point Lunar Mission to Characterize the Near Surface Dust and Electromagnetic Plasma Environment

space weather↗