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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing rotational symmetry breaking charge density wave order in the kagome superconductor (Rb, K)⁢V 3 ⁢Sb 5 by ultrafast pump-probe experiments

The recently discovered Kagome superconductor 𝐴⁢V 3 ⁢Sb 5 (where 𝐴 refers to K, Rb, Cs) has stimulated widespread research interest due to its interplay of nontrivial topology and unconventional correlated physics including charge-density waves (CDW) and superconductivity. The essential prerequisite to understanding the microscopic mechanisms of this complex electronic landscape is to unveil the configuration and symmetry of the charge-density wave order. As to now, little consensus has been made on what symmetry is broken. Herein, we clarify the microscopic structure and symmetry breaking of the CDW phase in RbV 3 ⁢Sb 5 and KV 3 ⁢Sb 5 by ultrafast time-resolved reflectivity. Our approach is based on extracting coherent phonon spectra induced by three-dimensional CDW and comparing them to calculated phonon frequencies via density-functional theory. The combination of these experimental results and calculations provides compelling evidence that the CDW structure of both compounds prevailing up to 𝑇 CDW is the 2 × 2 × 2 staggered inverse Star-of-David pattern with interlayer 𝜋 phase shift, in which the sixfold rotational symmetry is broken. Finally, these observations thus corroborate sixfold rotational symmetry breaking throughout the CDW phase of RbV 3 ⁢Sb 5 and KV 3⁢ Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge density wave behavior and order-disorder in the antiferromagnetic metallic series Eu ( Ga 1 - x Al x ) 4

The solid solution Eu(Ga 1-x Al x ) 4 was grown in single crystal form to reveal a rich variety of crystallographic, magnetic, and electronic properties that differ from the isostructural end compounds EuGa 4 and EuAl 4 , despite the similar covalent radii and electronic configurations of Ga and Al. In this work we present the onset of magnetic spin reorientation and metamagnetic transitions for x=0-1 evidenced by magnetization and temperature-dependent specific heat measurements. T N changes nonmonotonously with x, and it reaches a maximum around 20 K for x=0.50, where the a lattice parameter also reflects an extreme (minimum) value. Anomalies in the temperature-dependent resistivity consistent with charge density wave behavior exist only for x=0.50 and 1. Density functional theory calculations show increased polarization between the Ga-Al covalent bonds in the x=0.50 structure compared to the end compounds, such that crystallographic order and chemical pressure are proposed as the causes of the charge density wave behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Preferential Heating of Oxygen 5+ Ions by Finite-Amplitude Oblique Alfven Waves

Minor ions in the fast solar wind are known to have higher temperatures and to flow faster than protons in the interplanetary space. In this study we combine previous research on parametric instability theory and 2.5D hybrid simulations to study the onset of preferential heating of Oxygen 5+ ions by large-scale finite-amplitude Alfven waves in the collisionless fast solar wind. We consider initially non-drifting isotropic multi-species plasma, consisting of isothermal massless fluid electrons, kinetic protons and kinetic Oxygen 5+ ions. The external energy source for the plasma heating and energization are oblique monochromatic Alfven-cyclotron waves. The waves have been created by rotating the direction of initial parallel pump, which is a solution of the multi-fluid plasma dispersion relation. We consider propagation angles theta less than or equal to 30 deg. The obliquely propagating Alfven pump waves lead to strong diffusion in the ion phase space, resulting in highly anisotropic heavy ion velocity distribution functions and proton beams. We discuss the application of the model to the problems of preferential heating of minor ions in the solar corona and the fast solar wind.

Maneva, Yana G.↗
DOE OSTI2017

The NANOGrav Nine-year Data Set: Measurement and Analysis of Variations in Dispersion Measures

We analyze dispersion measure (DM) variations of 37 millisecond pulsars in the nine-year North American Nanohertz Observatory for Gravitational Waves (NANOGrav) data release and constrain the sources of these variations. DM variations can result from a changing distance between Earth and the pulsar, inhomogeneities in the interstellar medium, and solar effects. Variations are significant for nearly all pulsars, with characteristic timescales comparable to or even shorter than the average spacing between observations. Five pulsars have periodic annual variations, 14 pulsars have monotonically increasing or decreasing trends, and 14 pulsars show both effects. Of the four pulsars with linear trends that have line-of-sight velocity measurements, three are consistent with a changing distance and require an overdensity of free electrons local to the pulsar. Several pulsars show correlations between DM excesses and lines of sight that pass close to the Sun. Mapping of the DM variations as a function of the pulsar trajectory can identify localized interstellar medium features and, in one case, an upper limit to the size of the dispersing region of 4 au. Four pulsars show roughly Kolmogorov structure functions (SFs), and another four show SFs less steep than Kolmogorov. One pulsar has too large an uncertainty to allow comparisons. We discuss explanations for apparent departures from a Kolmogorov-like spectrum, and we show that the presence of other trends and localized features or gradients in the interstellar medium is the most likely cause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

An open database of computed bulk ternary transition metal dichalcogenides

Abstract We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4–6 in octahedral (1T) or trigonal prismatic (2H) coordination. The full dataset consists of 672 unique stoichiometries, with a total of 50,337 individual configurations generated during structural relaxation. Our motivations for building this dataset are (1) to develop a training set for the generation of machine and deep learning models and (2) to obtain structural minima over a range of stoichiometries to support future electronic analyses. We provide the dataset as individual VASP xml files as well as all configurations encountered during relaxations collated into an ASE database with the corresponding total energy and atomic forces. In this report, we discuss the dataset in more detail and highlight interesting structural and electronic features of the relaxed structures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction

Here, we perform a theoretical investigation of the electronic structure and optical properties of atomic nanowire and nanorod dimers using DFT and TDDFT. In both systems at separation distances larger than 0.75 nm, optical spectra show a single feature that resembles the bonding dipole plasmon (BDP) mode. A configuration interaction (CI) analysis shows that the BDP mode arises from constructive coupling of transitions, whereas the destructive coupling does not produce significant oscillator strength for such separation distances. At shorter separation distances, both constructive and destructive coupling produce oscillator strength due to wave-function overlap, which results in multiple features in the calculated spectra. Our analysis shows that a charge-transfer plasmon (CTP) mode arises from destructive coupling of transitions, whereas the BDP results from constructive coupling of the same transitions at shorter separation distances. Furthermore, the coupling elements between these transitions are shown to depend heavily on the amount of exact Hartree–Fock exchange (HFX) in the functional, which affects the splitting of CTP and BDP modes. With 50% HFX or more, the CTP and BDP modes mainly merge into a single feature in the spectra. These findings suggest that the effects of exact exchange must be assessed during the prediction of CTP modes in plasmonic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dissipation and particle energization in moderate to low beta turbulent plasma via PIC simulations

Here, we simulate decaying turbulence in electron-positron pair plasmas using a fully-kinetic particle-in-cell (PIC) code. We run two simulations with moderate-to-low plasma β (the ratio of thermal pressure to magnetic pressure). The energy decay rate is found to be similar in both cases. The perpendicular wave-number spectrum of magnetic energy shows a slope between ${k}_{\perp }^{-1.3}$ and ${k}_{\perp }^{-1.1}$, where the perpendicular (⊥) and parallel (∥) directions are defined with respect to the magnetic field. The particle kinetic energy distribution function shows the formation of a non-thermal feature in the case of lower plasma β, with a slope close to E-1. The correlation between thin turbulent current sheets and Ohmic heating by the dot product of electric field (E) and current density (J) is investigated. By heating the parallel E∥ centerdot J∥ term dominates the perpendicular E⊥ centerdot J⊥ term. Regions of strong E∥ centerdot J∥ are spatially well-correlated with regions of intense current sheets, which also appear correlated with regions of strong E∥ in the low β simulation, suggesting an important role of magnetic reconnection in the dissipation of low β plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗
DOE OSTI2018

Atomic-layer-resolved composition and electronic structure of the cuprate B i 2 S r 2 CaC u 2 O 8 + δ from soft x-ray standing-wave photoemission

A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO 2 layers and those of the intermediate layers. The large c axis for these materials permits employing soft x-ray (930.3 eV) standing wave (SW) excitation in photoemission that yields atomic layer-by-layer depth resolution of these properties. Applying SW photoemission to Bi 2 Sr 2 CaCu 2 O 8+δ yields the depth distribution of atomic composition and the layer-resolved densities of states. We detect significant Ca presence in the SrO layers and oxygen bonding to three different cations. The layer-resolved valence electronic structure is found to be strongly influenced by the atomic supermodulation structure, as determined by comparison to density functional theory calculations, by Ca-Sr intermixing, and by correlation effects associated with the Cu 3 d -3 d Coulomb interaction, further clarifying the complex interactions in this prototypical cuprate. Here, measurements of this type for other quasi-two-dimensional materials with large c represent a promising future direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

A shock tube study of line broadening in a temperature range of 6100 to 8300 K

Line widths of the Ca(II) 3968 A and Na(I) 5890 A resonance lines broadened by electric microfields in a plasma were measured. A pressure-driven shock tube was used as the light source. Radiation from the equilibrium region behind the reflected shock wave was studied using a rapid scanning Fabry-Perot interferometer. Electron and argon atom densities of about 8 x 10 to the 16th and 1 x 10 to the 19th/cu cm, respectively, were achieved at the relatively low temperature of around 7500 K by vaporizing a cesium powder that had been added to the shock tube as a solid aerosol in argon gas. The measured line widths were predominantly Stark broadened by the electrons and ions in the plasma, although Doppler, van der Waals, instrument function and optical depth effects had to be taken into account.

Baur, J. F.↗
NASA NTRS2010

Solar Wind Halo Formation by the Scattering of the Strahl via Direct Cluster/PEACE Observations of the 3D Velocity Distribution Function

It has been suggested by a number of authors that the solar wind electron halo can be formed by the scattering of the strahl. On frequent occasions we have observed in electron angular skymaps (Phi/Theta-plots) of the electron 3D velocity distribution functions) a bursty-filament of particles connecting the strahl to the solar wind core-halo. These are seen over a very limited energy range. When the magnetic field is well off the nominal solar wind flow direction such filaments are inconsistent with any local forces and are probably the result of strong scattering. Furthermore, observations indicates that the strahl component is frequently and significantly anisotropic (Tper/Tpal approx.2). This provides a possible free energy source for the excitation of whistler waves as a possible scattering mechanism. The empirical observational evidence between the halo and the strahl suggests that the strahl population may be, at least in part, the source of the halo component.

Figueroa-Vinas, Adolfo↗
DOE OSTI2022

Unconventional spectral signature of $T_c$ in a pure d -wave superconductor

We report in conventional superconductors, the phase transition into a zero-resistance and perfectly diamagnetic state is accompanied by a jump in the specific heat and the opening of a spectral gap. In the high-transition-temperature (high-T c ) cuprates, although the transport, magnetic and thermodynamic signatures of T c have been known since the 1980s, the spectroscopic singularity associated with the transition remains unknown. Here we resolve this long-standing puzzle with a high-precision angle-resolved photoemission spectroscopy (ARPES) study on overdoped (Bi,Pb) 2 Sr 2 CaCu 2 O 8+δ (Bi2212). We first probe the momentum-resolved electronic specific heat via spectroscopy and reproduce the specific heat peak at T c , completing the missing link for a holistic description of superconductivity. Then, by studying the full momentum, energy and temperature evolution of the spectra, we reveal that this thermodynamic anomaly arises from the singular growth of in-gap spectral intensity across T c . Furthermore, we observe that the temperature evolution of in-gap intensity is highly anisotropic in the momentum space, and the gap itself obeys both the d-wave functional form and particle–hole symmetry. These findings support the scenario that the superconducting transition is driven by phase fluctuations. They also serve as an anchor point for understanding the Fermi arc and pseudogap phenomena in underdoped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Real-space atomic dynamics in liquid gallium studied by inelastic neutron scattering

Gallium is a prototypical liquid metal and has gained renewed attention because of its unique properties. Characterizing and elucidating its atomic dynamics remains elusive despite numerous studies, primarily because of the challenges in quantifying atomic-scale dynamics in liquids. Recent developments in inelastic neutron scattering enable us to measure the Van Hove correlation function that describes the real-space motion of liquid atoms. Here, in this work, we use this approach to reveal the dynamics in gallium liquids and find the co-existence of two dynamical medium-range orders (MROs), which have a dynamical behavior distinct from that of the short-range order (SRO). We propose that these MROs are driven by global forces in the form of two density waves, as a direct consequence of the underlying competition between ionic core repulsion and valence electron cohesion. We suggest that the density wave approach is not only applicable to other metallic liquids exhibiting similar structural anomalies, but also offers a promising direction for elucidating the dynamics of complex liquids and glasses by linking electronic-state fluctuations to atomic dynamics.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evolutionary optimization of PAW data-sets for accurate high pressure simulations

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations, as implemented in the WIEN2k code, with those of the projector augmented wave (PAW) method, as implemented in Quantum ESPRESSO or Abinit code. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a new measure of atomic data-set goodness by considering their performance uniformity over an extended pressure range. - Highlights: • An attempt made to achieve the AE-FLAPW accuracy, at the favorable computational efficiency of the PAW approach for an outspread pressure range. • Provided an automatic and consistent route for developing efficient and transferable PAW data-sets. • Explicated an improved measure for the goodness of data-sets by including uniformity of the data-set performance over an extended pressure range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2023

Theoretical Study of Interhemispheric Electron Bouncing Within Pulsating Aurora

Wave-particle interaction processes in the equatorial magnetosphere initiate time-dependent electron precipitation in the pulsating aurora. These electrons enter loss-cone and bounce between the two magnetically conjugate hemispheres, collide with the atmospheric constituents, and introduce additional time scales in electron precipitation dynamics. In this letter we present preliminary results of pulsating aurora formation using the time-dependent SuperThermal Electron Transport code, which considers the magnetosphere-ionosphere-atmosphere energy coupling between the two magnetically conjugate regions and discuss their contribution to the peculiarities of electron distribution function formation within the pulsating aurora.

Pulsating Aurora↗
DOE OSTI2023

Experimental and Theoretical Studies of the Surface Oxidation Process of Rare–Earth Tritellurides

Recent studies have established Van der Waals (vdW) layered and 2D rare-earth tritellurides (RTe 3 ) as superconductors and near room-temperature charge density wave (CDW) materials. Their environmental stability raises natural concern owing to aging/stability effects observed in other tellurium-based layered crystals. Here, the results establish the stability and environmental aging characteristics of these RTe 3 systems involving a variety of metals such as La, Nd, Sm, Gd, Dy, and Ho. The atomic force microscopy (AFM) and scanning electron microscopy (SEM) results show that all the RTe 3 sheets oxidize to form thin TeO x layers that are primarily confined to the surface, edges, and grain boundaries. Time-resolved in situ Raman spectroscopy measurements are used to understand the kinetics of the oxidization process for different lanthanide metal cations and establish their relative stability/resilience to oxidization. Overall results indicate that the vdW layers show higher air stability as the 4f electron number decreases going from Ho to La, resulting in the most stable LaTe 3 compared to the least stable HoTe 3 . Comprehensive quantum mechanical simulations reveal that environmental degradation originates from a strong oxidizing reaction with O 2 molecules, while humidity (H 2 O) plays a negligible role unless Te vacancies are present. Moreover, the simulations explain the effects of 4f electrons on the work function and Te vacancies formation, which directly impact the aging characteristics of RTe 3 layers. Interestingly, optical and electrical measurements show that the CDW response is still observed in aged RTe 3 layers owing to the presence of underlying pristine/nonoxidized RTe 3 layers, except CDW transition temperatures increase due to the thickness effect. Overall results offer the first in-depth environmental aging studies on these materials, which can be applied to engineer and design their chemical stability, surface properties, and overall CDW characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗