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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗
DOE OSTI2020

3 d-d Excited States of Ni(II) Complexes Relevant to Photoredox Catalysis: Spectroscopic Identification and Mechanistic Implications

Synthetic organic chemistry has seen major advances due to the merger of nickel and photoredox catalysis. A growing number of Ni-photoredox reactions are proposed to involve generation of excited nickel species, sometimes even in the absence of a photoredox catalyst. To gain insights about these excited states, two of our groups previously studied the photophysics of Ni( t-Bu bpy)(o-Tol)Cl, which is representative of proposed intermediates in many Ni-photoredox reactions. This complex was found to have a long-lived excited state (τ = 4 ns), which was computationally assigned as a metal-to-ligand charge transfer (MLCT) state with an energy of 1.6 eV (38 kcal/mol). This work evaluates the computational assignment experimentally using a series of related complexes. Ultrafast UV–Vis and mid-IR transient absorption data suggest that a MLCT state is generated initially upon excitation but decays to a long-lived state that is 3 d-d rather than 3 MLCT in character. Dynamic cis,trans-isomerization of the square planar complexes was observed in the dark using 1 H NMR techniques, supporting that this 3 d-d state is tetrahedral and accessible at ambient temperature. Through a combination of transient absorption and NMR studies, the 3 d-d state was determined to lie ~0.5 eV (12 kcal/mol) above the ground state. Because the 3 d-d state features a weak Ni–aryl bond, the excited Ni(II) complexes can undergo Ni homolysis to generate aryl radicals and Ni(I), both of which are supported experimentally. Thus, photoinduced Ni–aryl homolysis offers a novel mechanism of initiating catalysis by Ni(I).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Radiation damping of long, finite-amplitude internal waves

Numerical solutions of a damped, nonlinear wave equation are presented. The equation describes the propagation of waves in a narrow thermocline or inversion which lose energy by exciting internal waves in the weakly stratified ambient environment. The results provide estimates for the persistence of finite-amplitude internal waves propagating in a thermoclinic waveguide.

Pereira, N. R.↗
NASA NTRS1985

The ultraviolet dayglow at solar maximum. 1 - Far UV spectroscopy at 3.5 A resolution

The earth's far ultraviolet dayglow (1080-1515 A) was observed at about 3.5 A resolution during a period of high solar activity near solar maximum om June 27, 1980. The observations were made at local noon by rocket-borne spectrometers viewing toward the earth's northern limb at 90 deg zenith angle (ZA) at altitudes between 100 and 245 km, and at 98 deg ZA between 245 and 260 km. The zenith angle was 8.9 deg. These spectra are compared with earlier lower-resolution dayglow data obtained during a period of lower solar activity and with auroral spectra. The brightness ratio of O I 1356 to the N2 Lyman-Birge-Hopfield (LBH) system, an indicator of the O to N2 density ratio, is lower than that previously measured at mid-latitudes and closer to the value found in aurorae. In the LBH system a depletion of the bands originating on the v-prime = 3 vibrational level of the excited state is found. Some weak N2 Birge-Hopfield bands and N I lines only marginally detected previously in the dayglow are confirmed.

Eastes, R. W.↗
NASA NTRS1994

Computer simulation of Alfven waves and double layers along auroral magnetic field lines

A plasma simulation has been developed to model interactions between inertial Alfven waves and double layers and to investigate their relative contributions at auroral particle acceleration. We use a novel one-dimensional particle-in-cell code, with periodic boundary conditions, to model the nonlinear excitation of current-driven weak double layers via free energy supplied by an inertial Alfven wave. Analysis of the simulation output shows that double layers are not the agent primarily responsible for electron acceleration. Rather, the inertial Alfven wave accelerates groups of electrons into a steepening beam as it encounters them. As the beam electrons reenter the main distribution, decelerated by anomalous resistive effects, they are replaced by electrons farther downstream. Hence, the particles do not free-stream over the length of the channel. Furthermore, this wave action persists even when the system is linearly stable to ion-acoustic modes, precluding the possibility that this behavior is brought about by the formation of ion-acoustic double layers.

Silberstein, M.↗
DOE OSTI2023

Structures in the heavy-ion fusion excitation function at and above the Coulomb barrier

Contrary to descriptions from coupled-channels or other model calculations, heavy-ion fusion excitation functions are not smooth near and above the Coulomb barrier. There appear to be weak but noticeable oscillations or structures within the excitation functions that can be observed clearly in representation $d (σ E)/d E$ and in the comparison with theoretical calculations $σ (E) – σ_{th}(E)$. Importantly, a rather similar phenomenon has been studied before and can be explained in light symmetric systems as the influence of the centrifugal barrier penetration only on even angular momentum, but it cannot be extended to heavier, more asymmetric fusion systems. A more thorough investigation may be required to investigate this newly indicated behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Haldane topological spin-1 chains in a planar metal-organic framework

Haldane topological materials contain unique antiferromagnetic chains with symmetry-protected energy gaps. Such materials have potential applications in spintronics and future quantum computers. Haldane topological solids typically consist of spin-1 chains embedded in extended three-dimensional (3D) crystal structures. Here, we demonstrate that [Ni(μ-4,4'-bipyridine)(μ-oxalate)] n (NiBO) instead adopts a two-dimensional (2D) metal-organic framework (MOF) structure of Ni 2+ spin-1 chains weakly linked by 4,4'-bipyridine. NiBO exhibits Haldane topological properties with a gap between the singlet ground state and the triplet excited state. The latter is split by weak axial and rhombic anisotropies. Several experimental probes, including single-crystal X-ray diffraction, variable-temperature powder neutron diffraction (VT-PND), VT inelastic neutron scattering (VT-INS), DC susceptibility and specific heat measurements, high-field electron spin resonance, and unbiased quantum Monte Carlo simulations, provide a detailed, comprehensive characterization of NiBO. Vibrational (also known as phonon) properties of NiBO have been probed by INS and density-functional theory (DFT) calculations, indicating the absence of phonons near magnetic excitations in NiBO, suppressing spin-phonon coupling. The work here demonstrates that NiBO is indeed a rare 2D-MOF Haldane topological material.

36 MATERIALS SCIENCE↗
NASA NTRS2024

Exploring Standing and Reflected Slow-mode Waves in Flaring Coronal Loops: A Parametric Study Using 2.5D MHD Modeling

Abstract Recent observations of reflected propagating and standing slow-mode waves in hot flaring coronal loops have spurred our investigation into their underlying excitation and damping mechanisms. To understand these processes, we conduct 2.5D magnetohydrodynamic (MHD) simulations using an arcade active region model that includes a hot and dense loop. Our simulations allow for in-depth parametric investigations complementing and expanding our previous 3D MHD modeling results. We excite these waves using a large-amplitude, flow pulse applied at one footpoint of the loop in two distinct models as motivated by observations from the Solar Dynamics Observatory/Atmospheric Imaging Assembly (SDO/AIA). The first model (Model 1) incorporates classical compressive viscosity coefficient, while the second model (Model 2) adopts a 10-times enhanced viscosity coefficient. We obtain the following major results: (1) Our 2.5D MHD simulations reinforce previous conclusions derived from 1D and 3D MHD models that significantly enhanced viscosity is crucial for the rapid excitation of standing slow waves with damping times consistent with observations by Wang et al. (2015). (2)We uncover that nonlinearity in Model 1 delays the conversion of a reflected propagating wave into a standing wave. In contrast, Model 2 exhibits a much weak influence of nonlinearity on the excitation time of standing waves, thanks to the suppression of these effects by enhanced viscosity. (3) Our results reveal that the transverse temperature structure holds more influence on wave behavior than the density structure. In Model 1, increased loop temperature contrast significantly enhances wave trapping within the structure, mitigating the impact of temperature-dependent viscous damping. Conversely, in Model 2, the impact of temperature structure on wave behavior weakens in comparison to the effect of viscosity. (4) Model 1 displays evident nonlinear coupling to the fast and kink magnetoacoustic waves and pronounced wave leakage into the corona. Model 2 exhibits significantly weaker effects in this regard. Analyzing three observed wave events by SDO/AIA aligns with Model 2 predictions, providing further support for the substantial viscosity increase. Our 2.5D study unravels the complex interplay of wave-flow phenomena and nonlinear processes in coronal loops, extending our previous 1D modeling results to incorporate more realistic loop geometry. This provides insights into scenarios where 3D effects may be neglected, thereby enhancing our understanding of the intricate dynamics of the solar corona.

Tongjiang Wang↗
NASA NTRS1982

Excited waves in shear layers

The generation of instability waves in free shear layers is investigated. The model assumes an infinitesimally thin shear layer shed from a semi-infinite plate which is exposed to sound excitation. The acoustical shear layer excitation by a source further away from the plate edge in the downstream direction is very weak while upstream from the plate edge the excitation is relatively efficient. A special solution is given for the source at the plate edge. The theory is then extended to two streams on both sides of the shear layer having different velocities and densities. Furthermore, the excitation of a shear layer in a channel is calculated. A reference quantity is found for the magnitude of the excited instability waves. For a comparison with measurements, numerical computations of the velocity field outside the shear layer were carried out.

Bechert, D. W.↗
NASA NTRS1994

Equatorial wave activity derived from fluctuations in observed convection

The spectrum of equatorial wave activity propagating vertically into the stratosphere is calculated from high-resolution imagery of the global convective pattern. Synoptic Global Cloud Imagery (GCI), constructed from six satellites simultaneously observing the earth, is used to diabatically force the linearized primitive equations. Having resolution of 0.5 deg and 3 h, that imagery captures the dominant scales of organized convection, including several harmonics of the diurnal cycle. Its global coverage with high space-time resolution allows the GCI to represent heating variability and dynamical behavior excited by it over a wide range of scales. The dynamical response above the heating is evaluated globally in terms of a space-time spectrum of Hough modes, one which includes planetary-scale Kelvin waves, Rossby waves, and gravity waves down to the resolution of the GCI. The geopotential response, which is indicative of temperature fluctuations observed by satellite, is very red in frequency. Therefore, planetary-scale waves with periods longer than two days dominate the spectrum of geopotential, while high-frequency gravity waves make a comparatively small contribution. Some 80% of the geopotential variance is accounted for by the Kelvin and gravest-symmetric Rossby modes, while the Rossby-gravity mode is comparatively weak. In horizontal eddy motion, the excited wave spectrum is still dominated by planetary-scale components. However, meridional wind fluctuations associated with the Rossby-gravity mode have variance comparable to that of zonal wind fluctuations associated with the Kelvin mode, even though the Rossby-gravity mode is nearly invisible in the geopotential response. Estimates of tropospheric heating lead to amplitudes and propagation characteristics that are broadly consistent with satellite and radiosonde observations of wave activity in the lower stratosphere. The space-time spectrum of EP flux is significantly whiter than the response in either geopotential or motion. Gravity waves of small scale and high frequency carry a large fraction of the upward flux. Although it dominates eastward variance of geopotential and motion, the Kelvin mode carries only about 50% of the eastward EP flux at phase speeds of 20-40 m/s and only 35% of the total eastward flux transmitted to the stratosphere. The remainder is carried by the gravity wave spectrum, which carries nearly all of the westward flux at phase speeds greater than 20 m/s. The gravity wave spectrum also contributes significantly at phase speeds of 10-20 m/s, where only 25% of the flux is accounted for by zonal wavenumbers less than 20. The broad nature of the gravity wave spectrum suggests its absorption at critical levels will be distributed over a deep layer of the middle atmosphere.

Bergman, John W.↗
DOE OSTI2021

Light–matter interaction of a molecule in a dissipative cavity from first principles

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

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

Magnon spectroscopy in the electron microscope

Abstract The miniaturization of transistors is approaching its limits owing to challenges in heat management and information transfer speed 1 . To overcome these obstacles, emerging technologies such as spintronics 2 are being developed, which make use of the electron’s spin as well as its charge. Local phenomena at interfaces or structural defects will greatly influence the efficiency of spin-based devices, making the ability to study spin-wave propagation at the nanoscale and atomic scale a key challenge 3,4 . The development of high-spatial-resolution tools to investigate spin waves, also called magnons, at relevant length scales is thus essential to understand how their properties are affected by local features. Here we detect bulk THz magnons at the nanoscale using scanning transmission electron microscopy (STEM). By using high-resolution electron energy-loss spectroscopy with hybrid-pixel electron detectors, we overcome the challenges posed by weak signals to map THz magnon excitations in a thin NiO nanocrystal. Advanced inelastic electron scattering simulations corroborate our findings. These results open new avenues for detecting magnons and exploring their dispersions and their modifications arising from nanoscale structural or chemical defects. This marks a milestone in magnonics and presents exciting opportunities for the development of spintronic devices.

Science & Technology - Other Topics↗
DOE OSTI2025

Dynamical phase transition in a strongly hybridized phonon-triplon chain

In this article, we study a dimerized spin-1/2 chain, such as CuGeO 3 , hosting triplon excitations coupled to optical phonons under weak terahertz laser driving. Both phonons and triplons weakly lose energy into the surrounding baths, forming a non-equilibrium steady state. In the strong phonon-triplon coupling regime, phonons near the two-triplon continuum hybridize strongly with triplons. Using mean-field Lindblad dynamics, we show that strong hybridization induces sharp first-order phase transitions—either single or simultaneous double—in the emission spectrum, mainly due to nonlinearities in the chain and the instantaneous breaking of spatial inversion symmetry, as captured by the phonon displacement. Using mean-field Floquet analysis of harmonic modes in both sectors, we analytically confirm the existence of these phase transitions. Furthermore, we map the complete steady-state phase diagram by varying key control parameters and provide experimentally relevant parameters for observing these transitions in laser-driven CuGeO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Fractional AC Josephson effect in a topological insulator proximitized by a self-formed superconductor

A lateral Josephson junction in which the surface of a 3D topological insulator serves as the weak link should support topologically protected excitations related to Majorana fermions. The resulting 4π-periodic current-phase relationship could be detected under high-frequency excitation by the suppression of odd Shapiro steps. Here, in this study, we demonstrate such devices through the self-formation of a Pd-Te superconducting layer from a telluride topological insulator, and observe suppressed first and third Shapiro steps. Other devices, including those where the Pd-Te layer is bolstered by an additional Al layer, show no suppression of Shapiro steps, a difference supported by simulations. Though we rule out the known trivial causes of suppressed Shapiro steps in our devices, we nevertheless argue that corroborating measurements and disorder-aware theoretical descriptions of these systems are needed before confidently claiming the observation of Majorana states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1978

Ionization of interstellar H2 clouds by supernovae

Two destruction mechanisms for molecular hydrogen in the H I regions of the interstellar medium were given by Stecher and Williams (1967). The first is dominant in weak radiation fields and involves photon excitation (at about 1000 A) to the first excited electronic state with a subsequent decay into the vibrational continuum of the ground state. The second destruction mechanism is dominant in the strong photon fields that exist when a supernova explosion occurs. It involves photoionization (at about 1000 A) from metastable high vibrational levels produced by photon excitation (in the same wavelength range) to an excited electronic state and subsequent decay to bound vibrational levels. It is shown that ionization of molecular hydrogen can occur at considerable distances from such supernova events while the atomic hydrogen remains neutral. The effect should be observable in the dispersion measures of new pulsars.

Stecher, T. P.↗
NASA NTRS1979

ESO 103-G35 - A new Seyfert galaxy and possible X-ray source

By means of an objective prism plate, two emission-line galaxies have been identified within the 0.7-sq deg HEAO-A2 error box for the X-ray source H1834-653. Optical spectrophotometric observations are reported for both objects as well as the galaxy NGC 6684, which also lies near the position of H1834-653. These data show that one of the emission-line galaxies, ESO 103-G35, is a Seyfert galaxy with a high-excitation forbidden-line spectrum and weak broad emission wings at H-alpha. Further measurements of this galaxy reveal an infrared excess at wavelengths longer than 2.2 microns. The H-alpha luminosity of ESO 103-G35 is consistent with the X-ray luminosity estimated from the HEAO-A2 data, thus strengthening the likelihood of association of this galaxy with the X-ray emission.

Phillips, M. M.↗
NASA NTRS1995

Excitable dynamics in high-Lewis number premixed gas combustion at normal and microgravity

Freely-propagating, premixed gas flames in high-Lewis (Le) number, quiescent mixtures are studied experimentally in tubes of various diameter at normal (lg) and microgravity (mu g). A premixture of lean butane and oxygen diluted with helium, argon, neon, nitrogen or a mixture of multiple diluents is examined such that the thermal diffusivity of the mixture (and to a lesser extent, the mass diffusivity of the rate-limiting component) is systematically varied. In effect, different diluents allow variation of the Le without changing the chemistry. The flames are recorded with high speed cinematography and their stability is visually assessed. Different modes of propagation were observed depending on the diameter of the tubes (different conductive heat loss), the composition of the mixture and the g-level. At 1g, four modes of propagation were observed in small and intermediate diameter tubes (large conductive heat loss): (1) steadily propagating flames, (2) radial and longitudinal pulsating flames, (3) 'wavering' flames, and (4) rotating spiral flames. As the diameter of the tube increases, the radial modes become more pronounced while the longitudinal modes systematically disappear. Also, multiple, simultaneous, spatially-separated 'pacemaker' sites are observed in intermediate and large diameter tubes. Each site starts as a small region of high luminosity and develops into a flamelet which assumes the form of one of the fore mentioned modes. These flamelets eventually interact, annihilate each other in their regions of intersection and merge at their newly created free-ends. For very large tubes, radially-propagating wave-trains (believed to be 'trigger waves') are observed. These are analogous to the radial pulsations observed in the smaller diameter tubes. At mu g, three modes of propagation have been observed: (1) steadily propagating flames, (2) radial and longitudinal pulsating flames, and (3) multi-armed, rotating flames. Since the pulsating mode exists at mu g and 1g, buoyant flicker is not the mechanism which drives the pulsations. Moreover, all of the instabilities at 1g and mu g have characteristic frequencies on the O(100Hz). This value is lower than the fundamental, longitudinal acoustic frequencies of the tubes which suggests that the instabilities are not acoustically driven. The patterns formed by this reaction bear remarkable similarities with the patterns formed in most excitable media when the behavior of the system is driven by couplings between chemical reaction and diffusion (e.g., Belousov-Zhabotinsky reaction, Patterns in slime molds, spiral waves in the retina of a bird's eye). While it is recognized that the chemical mechanism associated with this premixed gas reaction is exponentially sensitive to temperature and undoubtedly different from those which govern previously observed excitable media (most are isothermal, or weakly exothermic, liquid phase reactions), similar spatial and temporal patterns should not come as a complete surprise considering heat and mass diffusion are self similar. It is concluded that this premixed gas system is a definitive example of a diffusive-thermal, gas-phase oscillator based on these experimental results and their favorable comparison with theory.

Pearlman, Howard↗