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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Simulating Long–Term Dynamics of Radiation Belt Electrons Using DREAM3D Model

Here, we compared the performance of DREAM3D simulations in reproducing the long-term radiation belt dynamics observed by Van Allen Probes over the entire year of 2017 with various boundary conditions (BCs) and model inputs. Specifically, we investigated the effects of three different outer boundary conditions, two different low-energy boundary conditions for seed electrons, four different radial diffusion (RD) coefficients (DLL), four hiss wave models, and two chorus wave models from the literature. Using the outer boundary condition driven by GOES data, our benchmark simulation generally well reproduces the observed radiation belt dynamics inside L* = 6, with a better model performance at lower μ than higher μ, where μ is the first adiabatic invariant. By varying the boundary conditions and inputs, we find that: (a) The data-driven outer boundary condition is critical to the model performance, while adding in the data-driven seed population doesn't further improve the performance. (b) The model shows comparable performance with DLL from Brautigam and Albert (2000, https://doi.org/10.1029/1999ja900344), Ozeke et al. (2014, https://doi.org/10.1002/2013ja019204), and Liu et al. (2016, https://doi.org/10.1002/2015gl067398), while with DLL from Ali et al. (2016, https://doi.org/10.1002/2016ja023002) the model shows less RD compared to data. (c) The model performance is similar with data-based hiss models, but the results show faster loss is still needed inside the plasmasphere. (d) The model performs similarly with the two different chorus models, but better capturing the electron enhancement at higher μ using the Wang et al. (2019, https://doi.org/10.1029/2018ja026183) model due to its stronger wave power, since local heating for higher energy electrons is under-reproduced in the current model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Contact-free reversible switching of improper ferroelectric domains by electron and ion irradiation

Focused ion beam (FIB) and scanning electron microscopy (SEM) are used to reversibly switch improper ferroelectric domains in the hexagonal manganite ErMnO 3 . Surface charging is achieved by local ion (positive charging) and electron (positive and negative charging) irradiation, which allows controlled polarization switching without the need for electrical contacts. Polarization cycling reveals that the domain walls tend to return to the equilibrium configuration obtained in the as-grown state. The response of sub-surface domains is studied by FIB cross-sectioning, enabling imaging in the direction perpendicular to the applied electric field. The results clarify how the polarization reversal in hexagonal manganites progresses at the level of domains, resolving both domain wall movements and the nucleation and growth of new domains. Our FIB-SEM based switching approach is applicable to all ferroelectrics where a sufficiently large electric field can be built up via surface charging, facilitating contact-free high-resolution studies of the domain and domain wall response to electric fields in 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural characterization of highly alloyed (Al,Gd)N thin films

Highly alloyed (Al,Gd)N is of potential interest in a variety of applications, including neutron detection and in devices such as non-volatile memory. Gd has been shown to have very low equilibrium solubility in AlN at room temperature; however, non-equilibrium deposition techniques such as sputtering are able to deposit thin films, which incorporate large amounts of Gd. Here, we characterize a highly-alloyed (Al,Gd)N combinatorial thin film grown by RF sputtering on a GaN substrate, looking for any evidence of chemical or phase segregation or structural disorder in the films. Compositions with between 13% and 32% Gd (on a cation basis) were studied. No evidence was found for chemical or phase segregation in any studied composition. Higher degrees of Gd incorporation led to greater structural disorder in the film and a tendency toward amorphization; however, electron diffraction shows that the film does not become fully amorphous at any of the studied compositions, instead retaining textured local order even at 32% Gd. Electron energy loss spectra suggest that the material retains a locally wurtzite-like tetrahedral bonding environment at all studied compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Decoupling of peeling and ballooning thresholds for pedestal stability and reduction in ELM frequency via enhanced turbulence with edge electron cyclotron heating in DIII-D

Abstract The edge localized mode (ELM) frequency ( f ELM ) decreased by 63% when electron cyclotron heating (ECH) deposition location is shifted from ρ = 0.4 to ρ = 0.8 in DIII-D discharges where the power ratio between neutral beam injection (NBI) and ECH ( P NBI / P ECH ) is kept at ∼1. The performance of the pedestal in the ECH heated case is compared with a pure NBI reference discharge while keeping the total input power constant. All these discharges are performed at balanced input torque conditions. Furthermore, in the pure NBI discharge a strong decoupling of the peeling–ballooning (PB) thresholds is observed. The PB decoupling is preserved when the ECH is deposited at ρ = 0.8 and P NBI / P ECH ∼ 1, while the thresholds manifest a closed stability boundary when the ECH is deposited at ρ = 0.4. The inter-ELM pedestal recovery time is considerably larger for the ECH at ρ = 0.8 case. Increased pedestal turbulence is observed in beam emission spectroscopy (BES), Doppler backscattering and magnetic diagnostics for the ECH at the ρ = 0.8 case. Strong growth of a TEM-like mode is observed in BES and the mode growth is correlated with the decrease in f ELM . In view of these observations, the increased pedestal turbulence seems to be the plausible reason behind the delayed pedestal recovery following an ELM event in the ECH at ρ = 0.8 case, and the preservation of PB decoupling through temperature pedestal profile widening. TRANSP interpretative simulations show that the ECH at the ρ = 0.8 case is more susceptible to ITG/TEM turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Enhanced mobility of cations and anions in the redox state: The polaronium mechanism

Hugely enhanced slow-ion diffusivity has been widely observed under extreme redox conditions and for unclear reasons. Aided by first-principles calculations on model systems of ZrO 2 , CeO 2 , BaTiO 3 and Li 4/3 Mn 2/3 O 2 , here we successfully explained the intriguing phenomenon by a polaronium mechanism. We found a polaronium, defined as a transitory complex of a polaronic electron or hole and a migrating counterion, becomes highly mobile when the counterion comes from a d 0 or f 0 cation (e.g., Zr 4+ , Ti 4+ and Ce 4 ) or a p 6 anion (e.g., O 2- ) in the host compound. Upon a redox reaction, the complex attains a d 1 /f 1 or p 5 configuration, which spontaneously forms because it is favored by an electron-phonon interaction (manifest as the Jahn-Teller effect in high symmetry systems) that enables local relaxation and lowers the system energy. Here our calculations found such interaction reaching its peak at the saddle point where the local environment is softest, so soft that it allows a reorientation of the anisotropic d/f/p orbital to minimize the electron repulsion locally. Since the complex may dissolve after a successful ion-migration event, the redox electron/hole can be recycled to form another free-radical-like polaronium elsewhere, thereby enhancing ion migration repeatedly. The proposed polaronium mechanism, which also operates in ceramics doped with mixed-valence cations, is most relevant under dynamic and extreme thermal/field/irradiation conditions where extra electrons/holes are abundantly generated by non-equilibrium redox reactions. For such operations, some with emerging applications, our diffusion-enhancing mechanism may provide new theoretical insight to help understand their material/microstructure stability and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hybridization effect on the x-ray absorption spectra for actinide materials: Application to PuB 4

Studying the local moment and 5 f -electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local f orbitals and conduction states. In this paper, we discuss an approach which employs the density functional theory plus Gutzwiller rotationally invariant slave boson method to obtain a local Hamiltonian for the single-impurity Anderson model, and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5 f -electron topological Kondo insulator Pu B 4 , we determined the signature of 5 f -electronic correlation effects in the theoretical x-ray spectra. Furthermore, we found that the Pu 5 f - 6 d hybridization effect provides an extra channel to mix the j = 5 / 2 and 7 / 2 orbitals in the 5 f valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate-coupling regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Iterated projected position algorithm for constructing exponentially localized generalized Wannier functions for periodic and nonperiodic insulators in two dimensions and higher

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend on a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works that have focused on optimizing the choice of the gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully nonperiodic materials where the usual Wannier functions are not well defined and gauge optimization is impractical. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and nonperiodic systems, we discuss the ‘iterated projected position (IPP)” algorithm. Here, the IPP algorithm is based on matrix diagonalization and therefore unlike optimization-based approaches, it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both Z 2 invariant even and Z 2 invariant odd phases), and the p x + ip y model on a quasicrystal lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Energy and momentum conservation in spin transfer

We utilize simulations of spin-polarized electron scattering by a chain of localized quantum spins to show that energy and linear momentum conservation laws impose strong constraints on the properties of magnetic excitations induced by spin transfer. In turn, orbital and spin dynamics of conduction electrons depends on the dynamical characteristics of the local spins. Furthermore, our results suggest the possibility to achieve precise control of spin-transfer-driven magnetization dynamics by tailoring the spectral characteristics of the magnetic systems and of the driving electrons.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing the electronic properties of gap states near the surface of n -SrTiO 3-δ / i -Si (001) heterojunctions with high sensitivity

We have measured soft x-ray resonant photoemission for the n–SrTiO 3–δ /i–Si⁡(001) (δ=~0.0003) hybrid semiconductor heterojunction with the goal of probing occupied electronic states in the band gap near the surface. By utilizing both swept energy, angle-integrated and fixed-energy, and angle-resolved spectroscopies, we identify the atomic and orbital character of the in-gap state as well as the different electronic phases that contribute to it. Specifically, we isolate the state associated with trapped charge on the n–SrTiO 3–δ surface that causes surface depletion from the localized gap state resulting from electron correlation effects in the complex oxide. Using an x-ray energy close to select dipole allowed TiL 3 → 3⁢d x-ray absorption resonances results in a 40-fold increase in sensitivity. Furthermore, this feature makes photoemission possible when probing electrons from dopants at concentrations as low as a few hundredths of a percent.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhancement of charge density wave correlations in a Holstein model with an anharmonic phonon potential

The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single-site limit, at half filling, the electron-phonon coupling results in a double-well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions and on a bipartite lattice in d ≥ 2, intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite T cdw . In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double-well structure even in the absence of electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are nontrivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass gets large, an effect which reduces T cdw . Here, we show here the existence of regions of parameter space where the double-well potential, while aiding local pair formation, does so in a way which also substantially enhances long-range CDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Local Lattice Deformation of Tellurene Grain Boundaries by Four-Dimensional Electron Microscopy

Two-dimensional (2D) tellurene is a promising competitor for the fabrication of ultrathin optoelectronic devices belonging to a new family of monoelemental 2D materials. Furthermore, the precise fabrication and characterization of tellurene and its lattice defects is of utmost importance to determine device reliability and predict functionality, yet it remains experimentally challenging. The rapid growth of the four-dimensional scanning transmission electron microscopy (4D-STEM) technique as well as postprocessing tools now allows for structural analysis with nanometer-scale resolution over a broad range of length scales. Here, we use 4D-STEM to reveal the three-dimensional (3D) atomic structure of the characteristic grain boundary in 2D tellurium formed through a new microwave-enabled chemical self-assembly. Strain and lattice parameter maps permit the reconstruction of the roughness of the grain boundary and suggest that its formation is promoted by a wedge of helical atomic chains along the [0001] crystallographic direction. The observation of wrinkles at the grain boundary is found to be the dominant relaxation mechanism. Insights into the formation mechanism are elucidated by mapping the lattice parameters as the first demonstration of local in-plane and out-of-plane unit cell variation in a nanometer-by-nanometer real-space array.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Grassy ELM regime at low pedestal collisionality in high-power tokamak plasma

Spontaneous mitigation of giant ELMs and appearance of grassy ELMs have been observed repeatedly at low pedestal collisionality (${\nu }_{\mathrm{e},\mathrm{p}\mathrm{e}\mathrm{d}}^{{\ast}}\sim 0.15$) in the high-power (P inj > 13 MW) hybrid scenario in DIII-D. Higher β p and higher q 95 appear to be beneficial to achieving the grassy ELM regime. The grassy ELM H-mode plasma shows high energy confinement performance (H 98y2 up to over 1.5) under the conditions of high neutral beam torque and high core rotation. The pedestal width appears to exceed the EPED1.0 model prediction by more than 50%. Pedestal stability analysis performed with the ELITE code indicates that the stability against low-n kink/peeling modes is improved with increased auxiliary heating power and the operational point in the grassy ELM regime is located near the ballooning boundary. The pedestal stability characteristics during the grassy ELM crashes have been investigated in comparison with the giant ELM crashes based on plasma profiles experimentally measured with high resolution and accuracy. It has been found that the underlying mechanism for the observed small-amplitude ELM crashes is mainly the expansion of the ballooning stability boundary induced by an initial radially localized collapse in the pedestal, which helps to stop the growth of instabilities and further collapse of the pedestal. The effect of electron density pedestal on mitigating edge localized instabilities has been analyzed by numerical simulation, suggesting that the electron density pedestal characterized by high n e,sep /n e,ped and low density gradient helps to stabilize peeling-ballooning modes because of a low pressure pedestal gradient and to lower the ballooning boundary mainly because of a low ion diamagnetic frequency in the pedestal region, thus triggering ballooning instabilities and producing the intrinsic grassy ELMs. Numerical simulation of the Chinese fusion engineering test reactor (CFETR) with the SOLPS code indicates that the separatrix density might be insensitive to the electron diffusivity in the pedestal region and increase with the power flowing from the core region to the edge region. Furthermore, pedestal stability analysis suggests that the flat density pedestal with high separatrix density obtained in the high-power plasma in CFETR would make the operational point close to the ballooning boundary, which is considered to help destabilize ballooning instabilities and facilitate the access to the grassy ELM regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Discovering the nanoscale origins of localized corrosion in additive manufactured stainless steel 316L by liquid cell transmission electron microscopy

Here, we use liquid cell scanning transmission electron microscopy (STEM) to directly characterize the nanoscale origins of corrosion initiation in Additive manufacturing (AM) 316 L stainless steel. Under applied anodic potentials, we found that the dislocation cellular boundaries were preferentially corroded and that regions of localize corrosion occurred along the cellular boundaries. We directly observed the earliest stages of corrosion by controlling the biasing parameters to decelerate the corrosion processes. The results show that highly localized corrosion occurs via inclusion dissolution along dislocation cell boundaries. More widespread corrosion initiates at the dislocation cell boundaries and spreads throughout the dislocation networks.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evolution of the Kondo lattice electronic structure above the transport coherence temperature

Significance The temperature ( T )-dependent evolution of the Kondo lattice electronic structure is a long-standing topic of theoretical and experimental investigation, still lacking a truly microscopic theory that agrees with a full experimental characterization. Here multiple characteristic T scales of the interaction of localized f moments with conduction electrons in the Kondo lattice CeCo I n 5 are identified and investigated using angle-resolved photoemission measurements that substantiate dynamical mean-field theory which newly includes the full realism of crystalline electric-field (CEF) f splittings. Thereby errors in the itinerant versus localized f -state classification from standard density functional theory are corrected, microscopic insight into the broad T -range crossover of f -hybridization effects is gained, and a prediction of CEF degeneracy crossover below the lattice coherence T is made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Au as a Surrogate for F: The Case of UAu 6 vs UF 6

Here, anion photoelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree Au can act as a surrogate for F in UF6 and its anion. Unlike UF6, UAu6 exhibits strong ligand–ligand, i.e., Au–Au, interactions, resulting in three low-lying isomers, two of which are three-dimensional while the third isomer has a ring-like quasi two-dimensional structure. Additionally, all the UAu6 isomers have open-shell electrons, which in nearly all cases are localized on the central U atom. As a result, the adiabatic electron affinity and vertical detachment energy are measured to be 3.05 ± 0.05 and 3.28 ± 0.05 eV, respectively, and are in very good agreement with calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Point-contact spectroscopy of heavy fermion superconductors Ce 2 PdIn 8 and Ce 3 PdIn 11 in comparison with CeCoIn 5

Here, we report point-contact spectroscopy measurements on heavy fermion cousins CeCoIn 5 , Ce 2 PdIn 8 and Ce 3 PdIn 11 to systematically study the hybridization between f and conduction electrons. Below a temperature T *, the spectrum of each compound exhibits an evolving Fano-like conductance shape, superimposed on a sloping background, that suggests the development of hybridization between local f and itinerant conduction electrons in the coherent heavy fermion state below T *. We present a quantitative analysis of the conductance curves with a two-channel model to compare the tunneling process between normal metallic silver particles in our soft point-contact and heavy-fermion single crystals CeCoIn 5 , Ce 2 PdIn 8 and Ce 3 PdIn 11 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Theoretical examination of covalency in berkelium(IV) carbonate complexes

Experimental studies on the speciation of berkelium in carbonate media have shown that complexation of berkelium(III) by carbonate results in spontaneous oxidation to berkelium(IV) and that multiple species can be present in solution. We studied two proposed structures present in solution based on theoretical comparisons with spectroscopic data previously reported for Bk(IV) carbonate solutions. The multiconfigurational character of the ground and low-lying excited states in both complexes is demonstrated to result from the strong spin-orbit coupling. Although bonding in Bk(IV) carbonate and carbonate-hydroxide complexes is dominated by strong Coulombic forces, the presence of non-negligible covalent character is supported by ligand-field theory, natural localized orbitals, topological studies of the electron density, and energy transition state natural orbitals for chemical valence. Bond orders based on natural localized molecular orbitals show that Bk-OH bonds possess enhanced orbital overlap, which is reflected in the bond strength. This is also observed in the decomposition of the orbital interaction energy into individual deformation density pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗