Electronic structure, local magnetism, and spin-orbit effects of Ir(IV)-, Ir(V)-, and Ir(VI)-based compounds
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Laguna-Marco, M. A.↗
SEARCH · Engineering Papers
Results for “locality”
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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Local Jahn-Teller distortions and orbital ordering in Ba 3 Cu 1+x Sb 2-x O 9 investigated by neutron scattering
In this study, a spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba 3 CuSb 2 O 9 , enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba 3 Cu 1+x Sb 2-x O 9 at x = 0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO 3 octahedral configuration. In Ba 3 Cu 1.1 Sb 1.9 O 9 , JT ordering of the distorted CuO 3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba 3 CuSb 2 O 9 , even though the CuO 3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba 3 CuSb 2 O 9 below 50 K is absent in Ba 3 Cu 1.1 Sb 1.9 O 9 . Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electric field dependent local structure of ( K x N a 1 - x ) 0.5 B i 0.5 Ti O 3
The in situ x-ray pair-distribution function (PDF) characterization technique has been used to study the behavior of (K x Na 1–x ) 0.5 Bi 0.5 TiO 3 , as a function of electric field. As opposed to conventional x-ray Bragg diffraction techniques, PDF is sensitive to local atomic displacements, detecting local structural changes at the angstrom to nanometer scale. Several field-dependent ordering mechanisms can be observed in x = 0.15, 0.18 and at the morphotropic phase boundary composition x = 0.20. X-ray total scattering shows suppression of diffuse scattering with increasing electric-field amplitude, indicative of an increase in structural ordering. Analysis of PDF peaks in the 3–4-Å range shows ordering of Bi-Ti distances parallel to the applied electric field, illustrated by peak amplitude redistribution parallel and perpendicular to the electric-field vector. A transition from < 110 > to < 112 >-type off-center displacements of Bi relative to the neighboring Ti atoms is observable with increasing x. Analysis of PDF peak shift with electric field shows the effects of Bi-Ti redistribution and onset of piezoelectric lattice strain. Furthermore, the combination of these field-induced ordering mechanisms is consistent with local redistribution of Bi-Ti distances associated with domain reorientation and an overall increase in order of atomic displacements.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Measuring the Local Diffusion Coefficient with H.E.S.S. Observations of Very High-Energy Electrons
The HAWC Collaboration has recently reported the detection of bright and spatially extended multi-TeV gamma-ray emission from Geminga, Monogem, and a handful of other nearby, middle-aged pulsars. The angular profile of the emission observed from these pulsars is surprising, in that it implies that cosmic-ray diffusion is significantly inhibited within ~25 pc of these objects, compared to the expectations of standard Galactic diffusion models. This raises the important question of whether the diffusion coefficient in the local interstellar medium is also low, or whether it is instead better fit by the mean Galactic value. Here, we utilize recent observations of the cosmic-ray electron spectrum (extending up to ~20 TeV) by the H.E.S.S. Collaboration to show that the local diffusion coefficient cannot be as low as it is in the regions surrounding Geminga and Monogem. Instead, we conclude that cosmic rays efficiently diffuse through the bulk of the local interstellar medium. Among other implications, this further supports the conclusion that pulsars significantly contribute to the observed positron excess and provides strong evidence for spatially varying diffusion coefficients throughout the Milky Way.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Imaging the Local Charge Environment of Nitrogen-Vacancy Centers in Diamond
Characterizing the local internal environment surrounding solid-state spin defects is crucial to harnessing them as nanoscale sensors of external fields. This is especially germane to the case of defect ensembles which can exhibit a complex interplay between interactions, internal fields, and lattice strain. Working with the nitrogen-vacancy (NV) center in diamond, we show that local electric fields dominate the magnetic resonance behavior of NV ensembles at a low magnetic field. We propose a simple microscopic model that quantitatively captures the observed spectra for samples with NV concentrations spanning more than two orders of magnitude. Motivated by this understanding, we propose and implement a new method for the nanoscale localization of individual charges within the diamond lattice; our approach relies upon the fact that the charge induces a NV dark state which depends on the electric field orientation.
74 ATOMIC AND MOLECULAR PHYSICS↗
Temperature drives local contributions to beta diversity in mountain streams: stochastic and deterministic processes
Community variation (i.e. beta diversity) in geographical coenoclines is of substantial interest in ecology, yet the elevational patterns in beta diversity are still understudied, and no general conclusions have been reached. Here, we explored local contributions to beta diversity (LCBD) of stream bacteria, diatoms and macroinvertebrates on mountainsides. Across all taxa, we revealed a general U-shaped LCBD-elevation relationships (LCBDer), suggesting higher uniqueness of community composition at the two ends of the elevational gradients. This pattern was confirmed by coenocline simulations based on observed communities, and supported by the dominance of species replacement in total beta diversity. Across mountains and taxonomic groups, temperature was the main environmental factor underlying elevational patterns in LCBD and its metric relatives, which were also mediated by local environmental variables. The observed magnitudes of U-shaped LCBDer across mountains and taxonomic groups were specifically related to the heterogeneity of stream morphology, and the mean annual temperature on each mountain. U-shaped LCBDer were strengthened by the occurrence of generalist species with large elevational ranges, while rare species had a lesser effect on the patterns. Raup-Crick beta diversity indicated that both stochastic and deterministic processes drove the community assembly, and the latter one was positively related to the magnitudes of LCBDer. Our synthesis across mountains and taxonomic groups clearly shows that there are consistent elevational patterns in LCBD among taxonomic groups, and that these patterns are explained by similar ecological mechanisms, producing a more complete picture in understanding and bridging the spatial variation in biodiversity under changing climate.
Wang, Jianjun↗
Report for the ASC CSSE L2 Milestone (4873) - Demonstration of Local Failure Local Recovery Resilient Programming Model.
Recovery from process loss during the execution of a distributed memory parallel application is presently achieved by restarting the program, typically from a checkpoint file. Future computer system trends indicate that the size of data to checkpoint, the lack of improvement in parallel file system performance and the increase in process failure rates will lead to situations where checkpoint restart becomes infeasible. In this report we describe and prototype the use of a new application level resilient computing model that manages persistent storage of local state for each process such that, if a process fails, recovery can be performed locally without requiring access to a global checkpoint file. LFLR provides application developers with an ability to recover locally and continue application execution when a process is lost. This report discusses what features are required from the hardware, OS and runtime layers, and what approaches application developers might use in the design of future codes, including a demonstration of LFLR-enabled MiniFE code from the Matenvo mini-application suite.
Heroux, Michael Allen↗
Surprising Relationship between Silicon Anode Calendar Aging and Electrolyte Components in a Localized High-Concentration Electrolyte System
Although localized high-concentration electrolytes (LHCEs) have been shown to improve the calendar lifetime of silicon anodes, the roles of the electrolyte constituents in calendar aging are not well understood. Here, in this work, we utilize a voltage hold protocol and an LHCE with varying molar ratios of lithium bis(fluorosulfonyl)imide (LiFSI), tetramethylene sulfone (TMS), and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) to probe the component roles during aging. Interestingly, the estimated calendar lifetime and irreversible lithium losses from the V-hold experiments are independent of the electrolyte formulations. Contrarily, the solid electrolyte interphase (SEI) composition depends on the electrolyte formulation. X-ray photoelectron spectroscopy shows that TMS-coordinated species decompose to form insoluble alkanes and lithium hydroxide (LiOH), while lithium fluoride (LiF) originates from the anion-coordination complex. The SEI composition does not appear to play a significant role in the silicon anode passivity, as measured by parasitic current, suggesting that the SEI-electrolyte interactions dictate the calendar aging mechanisms.
Si anode↗
Impact of inward turbulence spreading on energy loss of edge-localized modes
Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes(ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulencetransport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. As a result, the gyrofluid simulations show that the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Local finite-amplitude wave activity as an objective diagnostic of midlatitude extreme weather
Midlatitude extreme weather events are responsible for a large part of climate related damage, yet our understanding of these extreme events is limited, partly due to the lack of a theoretical basis for midlatitude extreme weather. In this letter, the local finite-amplitude wave activity (LWA) of Huang and Nakamura [2015] is introduced as a diagnostic of the 500-hPa geopotential height (Z500) to characterizing midlatitude weather events. It is found that the LWA climatology and its variability associated with the Arctic Oscillation (AO) agree broadly with the previously reported blocking frequency in literature. There is a strong seasonal and spatial dependence in the trend13 s of LWA in recent decades. While there is no observational evidence for a hemispheric-scale increase in wave amplitude, robust trends in wave activity can be identified at the regional scales, with important implications for regional climate change.
Chen, Gang↗
High-performance silicon anodes enabled by nonflammable localized high-concentration electrolytes
Silicon (Si) anode is regarded as one of the most promising alternatives to graphite for high energy density lithium ion batteries (LIBs), but their practical applications have been hindered by high volume change, limited cycle life and safety concerns. In this work we developed nonflammable localized high concentration electrolytes (LHCEs) for Si-based anodes. The LHCEs enabled the Si anodes with significantly enhanced electrochemical performances comparing to the conventional carbonate electrolytes with high content of fluoroethylene carbonate (FEC). The LHCE with only 1.2 wt% FEC can further improve the long-term cycling stability of Si-based anodes. When coupled with a LiNi0.3Mn0.3Co0.3O2 cathode, the full cells using this nonflammable LHCE could maintain >90% capacity after 600 cycles at C/2 rate, demonstrate excellent rate capability and cycling stability at elevated temperatures and high loadings. This work casts new insights in electrolyte development from the perspective of in-situ Si/electrolyte interphase protection for high energy density LIBs with Si anodes.
Silicon anode, electrolyte, nonflammable, localize↗
Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling
The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode(ELM) crashes and the consistent collisionality scaling of ELMenergy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELMenergy losses vs collisionality via a density scan. Moreover, the linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lower n. For nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELMenergy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. Finally, the critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
A gyrokinetic one-dimensional scrape-off layer model of an edge-localized mode heat pulse
An electrostatic gyrokinetic-based model is applied to simulate parallel plasma transport in the scrape-off layer to a divertor plate. The authors focus on a test problem that has been studied previously, using parameters chosen to model a heat pulse driven by an edge-localized mode in JET. Previous work has used direct particle-in-cell equations with full dynamics, or Vlasov or fluid equations with only parallel dynamics. With the use of the gyrokinetic quasineutrality equation and logical sheath boundary conditions, spatial and temporal resolution requirements are no longer set by the electron Debye length and plasma frequency, respectively. This test problem also helps illustrate some of the physics contained in the Hamiltonian form of the gyrokinetic equations and some of the numerical challenges in developing an edge gyrokinetic code.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Localized High-Concentration Electrolytes Get More Localized
Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media, despite having complex chemical composition and atomistic solvation structures, thus leaving a knowledge gap of microstructural characteristics. A promising electrolyte system design has recently been developed with the title of a localized high-concentration electrolyte (LHCE). These electrolytes are a summation of three components – a charge-carrying salt, a solvent that solvates the salt, and a diluent that is sparingly interactive with the salt in terms of ion solvation. This creates the perception of a high-concentration electrolyte (HCE) with high anion-cation interactions that supports a salt-derived, stable solid-electrolyte interphase, while an LHCE improves bulk electrolyte properties, such as ionic conductivity and viscosity, when compared to an HCE. Much trial by error design of this LHCE concept has been supported by simulations to confirm ionic interactions, cycling data to confirm cell stability, and post-mortem analysis to provide evidence of mechanisms. However, a systematic design to extend the capabilities of LHCEs is still to be desired. Here, we analyzed a specific LHCE mixture to dictate the best viable mixture that extends the localization of solvation structures while maintaining viable cell-level capabilities. We seek to observe and understand solvent-to-salt interactions that impact electrolyte performance. These interactions range from single-ion solvation, multidentate interactions (i.e., solvation-driven clustering), to more widespread network-level interactions. With the support of both experimental and computational analysis of different electrolyte features, we have begun a methodology of formulating the most ideal LHCE mixtures for improving the cyclability of high-capacity battery chemistries.
25 ENERGY STORAGE↗
Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces
To understand how variations in interface properties such as misfit-dislocation density and local chemistry affect radiation-induced defect absorption and recombination, we have explored a model system of CrxV1-x alloy epitaxial films deposited on MgO single crystals. By controlling film composition, the lattice mismatch with MgO was adjusted so that the misfit-dislocation density varies at the interface. These interfaces were exposed to irradiation and in situ results show that the film with a semi-coherent interface (Cr) withstands irradiation while V film, which has similar semi-coherent interface like Cr, showed the largest damage. Theoretical calculations indicate that, unlike at metal/metal interfaces, the misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry, and the precise location of the misfit-dislocation density relative to the interface, drives defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation-tolerant nanomaterials.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗