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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Localized High Concentration Electrolyte Behavior near a Lithium-Metal Anode Surface

Wide-scale practical application of rechargeable lithium-metal batteries remains a significant challenge due to dendrite growth. To overcome this challenge, electrolytes must be designed to allow for the formation of protective solid electrolyte interphase (SEI) layers on the highly reactive lithium-metal anode (LMA) surfaces. Recently, novel localized high-concentration electrolytes (LHCEs) were introduced as a potential solution to enable dendrite-free cycling of LMAs, by using an inert solvent to “dilute” the high concentration electrolytes. Ideally, the diluent itself does not dissolve the salt but is miscible with the solvent to form a localized high concentrated salt/solvent cluster surrounded by the diluent. However, detailed structure and potential surface reactions that may take place in LHCE environment are not yet clear. In this work, we investigated the reactivity of a 1M lithium bis(fluorosulfonyl)imide (LiFSI) in a mixture of dimethoxyethane (DME)/Tris(2,2,2-trifluoroethyl)orthoformate (TFEO) (1:3 by mol) electrolyte near a Li metal surface based on density functional theory and ab-initio molecular dynamics (MD) simulations. Selected liquid interfacial configurations were obtained from classical MD simulasults indicate that when salt and TFEO molecules are close to each other and to the surface, fluorine anions resulting from the fast salt anion decomposition can trigger a cascade of reactions that lead to the decomposition of TFEO. However, if the Li cation is initially solvated by DME and the anion forming a complex, the stability of the anion increases significantly. The Li solvated structure is implied in the LHCE concept; however statistically the larger amount of TFEO molecules suggest also the first scenario leading to TFEO decomposition. Therefore, the broader implication of our simulations is that the defluorination of TFEO may contribute, together with the anion decomposition, to the observed rapid formation of a stable SEI on the surface of the lithium metal; consequently, favorably affecting the stability of LMAs during battery operation.

Zheng, Yu↗
DOE OSTI2022

Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.

Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for multivalent batteries based on reactive metals (Mg, Ca) due to their reductive stability. Recent developments in multivalent electrolyte design have produced a variety of new salts for Mg2+ and Ca2+ that test the limits of weak coordination strength and oxidative stability. Such electrolytes have great potential for enabling full-cell cycling of batteries based on these working ions. However, the ion interactions in these electrolytes exhibit significant and non-intuitive concentration relationships. In this work, we investigate a promising exemplar, calcium tetrakis(hexafluoroisopropoxy)borate (Ca(BHFIP)(2)), in the ethereal solvents 1,2-dimethoxyethane (DME) and tetrahydrofuran (THF) across a concentration range of several orders of magnitude. Surprisingly, we find that effective salt dissociation is lower at relatively dilute concentrations (e.g. 0.01 M) than at higher concentrations (e.g. 0.2 M). Combined experimental and computational dielectric and X-ray spectroscopic analyses of the changes occurring in the Ca2+ solvation environment across these concentration regimes reveals a progressive transition from well-defined solvent-separated ion pairs to de-correlated free ions. This transition in ion correlation results in improvements in both conductivity and calcium cycling stability with increased salt concentration. Comparison with previous findings involving more strongly associating salts highlights the generality of this phenomenon, leading to important insight into controlling ion interactions in ether-based multivalent battery electrolytes.

Hahn, Nathan T.↗
DOE OSTI2022

Temperature-dependent behavior in the local structure of BaTiO 3 nanocrystals

Here, we use pair distribution function analysis of synchrotron X-ray total scattering data to inspect the local structure of BaTiO 3 nanocrystals from 253 K < T < 413 K. The local structure consists of ca. r = 35 Å domains in which Ti 4+ displacements have the same coherence length as the overall perovskite structure.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Trapping induced nonlinear behavior of backward stimulated Raman scattering in multi-speckled laser beams

In inertial confinement fusion experiments, stimulated Raman scattering (SRS) occurs when electron density fluctuations are amplified resonantly by the incident laser beams and scattered light. These beams comprise several thousands of individual laser speckles. We have found in single-speckle studies that electron trapping lowers the threshold intensity for SRS onset to a value below that from linear theory and enhances scattering. The trapping-induced plasma-wave frequency shift leads to wave-front bowing and filamentation processes that saturate SRS and limit scattering within a speckle. With large-scale simulations, we have now examined how laser speckles interact with one another through three-dimensional (3D) particle-in-cell (PIC) simulations of two interacting speckles and 2D PIC simulations of ensembles of laser speckles (hundreds of speckles). Our work shows that kinetic trapping physics also governs the onset and saturation of SRS in ensembles of speckles. Speckles interact in a manner that is nonlinear and nonlocal: An intense speckle can destabilize its neighbors through transport of hot electrons and SRS waves, resulting in enhanced emission of particles and waves that, in turn, act upon the original speckle. In this manner, speckles below threshold when in isolation can be above the threshold in multi-speckled beams under conditions for laser-driven fusion experiments at the National Ignition Facility (NIF) and ensembles of speckles are thus found to collectively lower the SRS onset threshold. Simulations of the hohlraum interior where laser beams overlap show that multi-speckled laser beams at low average intensity (a few times 10{sup 14} W/cm{sup 2}) have correspondingly lower thresholds for enhanced SRS and that the sub-ps bursts of SRS saturate through trapping induced nonlinearities. Because of electron trapping effects, SRS reflectivity grows slowly with average laser intensity. While SRS reflectivity saturates under NIF conditions, SRS hot electron energy increases with increasing laser intensity and may contribute to capsule preheat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Swarming behaviors in multi-agent systems with nonlinear dynamics

The dynamic analysis of a continuous-time multi-agent swarm model with nonlinear profiles is investigated in this paper. It is shown that, under mild conditions, all agents in a swarm can reach cohesion within a finite time, where the upper bounds of the cohesion are derived in terms of the parameters of the swarm model. The results are then generalized by considering stochastic noise and switching between nonlinear profiles. Furthermore, swarm models with limited sensing range inducing changing communication topologies and unbounded repulsive interactions between agents are studied by switching system and nonsmooth analysis. Here, the sensing range of each agent is limited and the possibility of collision among nearby agents is high. Finally, simulation results are presented to demonstrate the validity of the theoretical analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The effects of Co-Ti co-doping on the magnetic, electrical, and magnetodielectric behaviors of M-type barium hexaferrites

Magnetic, electrical and magnetodielectric properties have been studied in Co-Ti co-doped M-type hexaferrite BaCo{sub x}Ti{sub x}Fe{sub 12-2x}O{sub 19} (x = 0 ∼ 4). With the incorporation of Co-Ti, both their ferromagnetic magnetization and coercivity have been greatly changed. The temperature dependent magnetization curve shows a apparent hump at around 420 K, likely in association with more complicated cycloidal spin ordering, which is closely related to ferroelectric polarization. Interestingly, a significantly enhancement in resistivity (∼3 orders in magnitude) can be obtained in co-doped samples (x > 2), which is beneficial for magnetoelectric properties. The magnetoelectric effect were examined by dielectric tunibility under external magnetic field, which shows apparent tunability up to ∼−3% for sample with x = 2 at 1T magnetic field, further supporting it is a room temperature single phase mutliferroic material.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The influence of random indium alloy fluctuations in indium gallium nitride quantum wells on the device behavior

In this paper, we describe the influence of the intrinsic indium fluctuation in the InGaN quantum wells on the carrier transport, efficiency droop, and emission spectrum in GaN-based light emitting diodes (LEDs). Both real and randomly generated indium fluctuations were used in 3D simulations and compared to quantum wells with a uniform indium distribution. We found that without further hypothesis the simulations of electrical and optical properties in LEDs such as carrier transport, radiative and Auger recombination, and efficiency droop are greatly improved by considering natural nanoscale indium fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tensile behavior and flow stress anisotropy of accumulative roll bonded Cu-Nb nanolaminates

The flow stress, ductility, and in-plane anisotropy are evaluated for bulk accumulative roll bonded copper-niobium nanolaminates with layer thicknesses ranging from 1.8 μm to 15 nm. Uniaxial tensile tests conducted parallel to the rolling direction and transverse direction demonstrate that ductility generally decreases with decreasing layer thickness; however, at 30 nm, both high strengths (1200 MPa) and significant ductility (8%) are achieved. The yield strength increases monotonically with decreasing layer thickness, consistent with the Hall-Petch relationship, and significant in-plane flow stress anisotropy is observed. Taylor polycrystal modeling is used to demonstrate that crystallographic texture is responsible for the in-plane anisotropy and that the effects of texture dominate even at nanoscale layer thicknesses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of strain rate and dislocation density on the twinning behavior in tantalum

The conditions which affect twinning in tantalum have been investigated across a range of strain rates and initial dislocation densities. Tantalum samples were subjected to a range of strain rates, from 10{sup −4}/s to 10{sup 3}/s under uniaxial stress conditions, and under laser-induced shock-loading conditions. In this study, twinning was observed at 77 K at strain rates from 1/s to 10{sup 3}/s, and during laser-induced shock experiments. The effect of the initial dislocation density, which was imparted by deforming the material to different amounts of pre-strain, was also studied, and it was shown that twinning is suppressed after a given amount of pre-strain, even as the global stress continues to increase. These results indicate that the conditions for twinning cannot be represented solely by a critical global stress value, but are also dependent on the evolution of the dislocation density. In addition, the analysis shows that if twinning is initiated, the nucleated twins may continue to grow as a function of strain, even as the dislocation density continues to increase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Asymptotic behavior of the mixed mass in Rayleigh–Taylor and Richtmyer–Meshkov instability induced flows

Rayleigh–Taylor instability (RTI) and Richtmyer–Meshkov instability (RMI) are serious practical issues in inertial confinement fusion research, and also have relevance to many cases of astrophysical fluid dynamics. So far, much of the attention has been paid to the late-time scaling of the mixed width, which is used as a surrogate to how well the fluids have been mixed. Yet, the actual amount of mixed mass could be viewed as a more direct indicator on the evolution of the mixing layers due to hydrodynamic instabilities. Despite its importance, there is no systematic study as yet on the scaling of the mixed mass for either the RTI or the RMI induced flow. In this article, the normalized mixed mass (Ψ) is introduced for measuring the efficiency of the mixed mass. Six large numerical simulation databases have been employed: the RTI cases with heavy-to-light fluid density ratios of 1.5, 3, and 9; the single shock RMI cases with density ratios of 3 and 20; and a reshock RMI case with density ratio of 3. Using simulated flow fields, the normalized mixed mass Ψ is shown to be more sensitive in discriminating the variation with Atwood number for the RTI flows. Moreover, Ψ is demonstrated to provide more consistent results for both the RTI and RMI flows when compared with the traditional mixedness parameters, Ξ and Θ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗