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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Investigating the effect of B T direction on W source-to-core pathways during the SAS-VW campaign on DIII-D

Experiments using the V-shaped closed slot tungsten (W) coated SAS-VW divertor in DIII-D studied the effects of the BT direction on core contamination of eroded tungsten from a closed slot divertor configuration. Core W content is inferred using soft-X ray tomography (SXR) and vacuum ultraviolet spectroscopy (SPRED), while W divertor erosion is inferred from visible spectroscopy of W emission (400.9 nm) measured by in-slot filterscopes (filtered photo-multipliers). Post-mortem analysis from the campaign discovered tile misalignment leading to suspected pronounced leading-edge erosion in the unfavorable BT direction (ion B ⃗×∇B ⃗ drift away from divertor) likely not captured by diagnostics. However, empirical findings show up to ~2-3x larger core contamination in the favorable BT direction even considering no additional W erosion from leading edges. A “source-to-core efficiency factor” is derived to estimate the effects of leading-edge erosion and compare W contamination for two pairs of H-mode discharges in opposite BT directions. While having differing absolute parameters, similar core impurity density gradients suggest comparable core impurity transport. These results show that favorable BT may have stronger source-to-core pathways for W impurities sourced from the outer divertor region. Possible explanations could include the effects of E ⃗×B ⃗ drifts on W transport in the scrape-off-layer (SOL) as well as previously determined fast SOL inner target directed flows in favorable BT.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Multi-phase characterization of pitch-carbon coated nano-silicon anodes for lithium-ion batteries

Silicon (Si) is a leading next-generation Li-ion battery anode candidate that meets rigorous performance demands for portable power including enhanced power and energy density with robust cycling performance. However, a series of complex and interrelated reactions lead to reduced calendar life in Si-containing systems and therefore challenge practical adoption. In the present work, we probe the mechanisms underlying observed performance improvements by adding a pitch-carbon coating onto nano-Si material. We pair solid-phase (X-ray photoemission spectroscopy, Fourier-transform infrared), semi-volatile phase (solid-phase microextraction-gas chromatography-mass spectrometry), and gas-phase (gas chromatography-flame-ionization detector) characterization signals to comprehensively evaluate the impact of pitch-carbon coating on the evolution of the Si solid-electrolyte interphase (SEI) and the associated impacts on electrode/electrolyte reactivity. The pitch-carbon is found to serve as a physicochemical barrier, reducing the electro-active surface area for Si/electrolyte reactivity and preventing Si oxidation. Further, the pitch-carbon coating promotes the evolution of a more-favorable SEI by subsuming substantial functionality typically associated with the fluoroethylene carbonate (FEC) electrolyte additive - such as alkoxide scavenging and suppression of transesterification pathways - and by shifting the competitive electrolyte degradation pathways' favorability. The multi-phase characterization approach enables holistic end-products evaluation from complex (electro)chemical interfacial reactions, which informs a robust interpretation of the carbon coating's role in electrochemical performance improvements. The present mechanistic evaluation aids the rational design for improved nano-Si materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Manipulating Growth and Propagation of Correlations in Dipolar Multilayers: From Pair Production to Bosonic Kitaev Models

Here, we study the nonequilibrium dynamics of dipoles confined in multiple stacked two-dimensional layers realizing a long-range interacting quantum spin 1/2 XXX model. We demonstrate that strong in-plane interactions can protect a manifold of collective layer dynamics. This then allows us to map the many-body spin dynamics to bosonic models. In a bilayer configuration we show how to engineer the paradigmatic two-mode squeezing Hamiltonian known from quantum optics, resulting in exponential production of entangled pairs and generation of metrologically useful entanglement from initially prepared product states. In multilayer configurations we engineer a bosonic variant of the Kitaev model displaying chiral propagation along the layer direction. Our study illustrates how the control over interactions, lattice geometry, and state preparation in interacting dipolar systems uniquely afforded by AMO platforms such as Rydberg and magnetic atoms, polar molecules, or trapped ions allows for the control over the temporal and spatial propagation of correlations for applications in quantum sensing and quantum simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Magnetic Field Amplification by a Plasma Cavitation Instability in Relativistic Shock Precursors

Abstract Plasma streaming instabilities play an important role in magnetic field amplification and particle acceleration in relativistic shocks and their environments. However, in the far shock precursor region where accelerated particles constitute a highly relativistic and dilute beam, streaming instabilities typically become inefficient and operate at very small scales when compared to the gyroradii of the beam particles. We report on a plasma cavitation instability that is driven by dilute relativistic beams and can increase both the magnetic field strength and coherence scale by orders of magnitude to reach near-equipartition values with the beam energy density. This instability grows after the development of the Weibel instability and is associated with the asymmetric response of background leptons and ions to the beam current. The resulting net inductive electric field drives a strong energy asymmetry between positively and negatively charged beam species. Large-scale particle-in-cell simulations are used to verify analytical predictions for the growth and saturation level of the instability and indicate that it is robust over a wide range of conditions, including those associated with pair-loaded plasmas. These results can have important implications for the magnetization and structure of shocks in gamma-ray bursts, and more generally for magnetic field amplification and asymmetric scattering of relativistic charged particles in plasma astrophysical environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Structural and Spectroscopic Characterization of Plutonium and Other Tetravalent Metals Complexed to a Keggin Ion

Here, we report the isolation of the first plutonium(IV) complex with a Keggin ion chelator: Cs 20 [Pu(PW 11 O 39 ) 2 ] 2 ·13H 2 O. Single crystal XRD and solid-state UV–vis absorbance analysis demonstrate the stabilization of Pu 4+ by the Keggin ligand. The unit cell contains two [Pu(PW 11 O 39 ) 2 ] 10– complexes (Pu(PW 11 ) 2 ) bridged by Cs + . Raman and 31 P NMR spectra of Pu(PW 11 ) 2 are consistent with the analogous Zr 4+ , Hf 4+ , Ce 4+ , and Th 4+ complexes. The Pu–O bond distances at the two Pu sites are 2.35(3) and 2.34(3) Å, matching the value extrapolated from the bonding trend built with the other 8-coordinated tetravalent cations. However, the long-range arrangement of the Pu(PW 11 ) 2 complexes within the lattice is unique in the series of M IV (PW 11 ) 2 compounds: pairs of Pu(PW 11 ) 2 are organized perpendicular to each other. Based on solution-state UV–visible absorbance, small-angle X-ray scattering (SAXS), and 31 P NMR, the tetravalent cations quantitatively form the 1:2 species in solution ([Pu(PW 11 O 39 ) 2 ] 10– (aq) ) and no 1:1 species ([Pu(PW 11 O 39 )(H 2 O) x ] 3– (aq) ). Finally, a linear correlation exists between the metal–oxygen distances in the M IV (PW 11 ) 2 compounds and the corresponding metal dioxides, allowing for extrapolation for Pa 4+ , Am 4+ , and Bk 4+ . The results indicate that our microscale POM approach represents a viable pathway to probe properties of rare actinide ions in discrete molecules, beyond the traditional oxide extended solids.

and nuclear chemistry↗
DOE OSTI2021

Self-Forming Thin Interphases and Electrodes Enabling 3-D Structured High Energy Density Batteries

An electrolytically in-situ formed fluoride/lithium based battery has been developed to offer a pathway to scalable reconfigurable solid state batteries of high energy density. Research into the development of novel in-situ formed chemistries encompassing the negative and positive reactive current collectors, and the bi-ion glass conductor along with electrode structure was accomplished with a focused attention on transport. The solid state in-situ batteries were fabricated with a maskless scalable patterning technique to offer a pathway to high throughput, low material loss and fabrication of complex architectures. Such development and integration enabled to achieve the 12 V bipolar batteries at > 1000 Wh/L energy density based on electrode pairs and current collectors.

25 ENERGY STORAGE↗
DOE OSTI2025

Deciphering the local structure of Prussian blue analogue cathodes with Raman spectroscopy for sodium-ion batteries

Iron-based Prussian blue analogues (PBAs) have gained attention as low-cost, relatively higher-potential cathodes for sodium-ion batteries, due to their open 3D-framework structures. However, understanding the local structural changes is critical to unveiling the intercalation pathways and degradation mechanisms. We employ here operando Raman spectroscopy to probe the changes in the cyanide vibrational modes during cycling and degradation after cycling, which are not adequately resolved by X-ray diffraction due to the low structure factor and limited X-ray sensitivity of the cyanide groups. Vibrational spectroscopy has thus proven essential for deciphering these complex materials. Additionally, we implement pre-sodiation strategies to assess the impact of sodium inventory loss by pairing PBAs with a hard carbon anode in a full-cell configuration. Operando galvanostatic electrochemical impedance spectroscopy (EIS) and ex situ X-ray photoelectron spectroscopy (XPS) further elucidate the interface evolution and the role of water molecules in forming the cathode-electrolyte interphase (CEI) and solid-electrolyte interphase (SEI). The insights gained advance the understanding of PBAs and enhance their practical viability.

25 ENERGY STORAGE↗
DOE OSTI2024

Femtoscopic correlations of identical charged pions and kaons in $pp$ collisions at $\sqrt{s}$ = 13 TeV with event-shape selection

Collective behavior has been observed in high-energy heavy-ion collisions for several decades. Collectivity is driven by the high particle multiplicities that are produced in these collisions. At the CERN Large Hadron Collider (LHC), features of collectivity have also been seen in high-multiplicity proton-proton collisions that can attain particle multiplicities comparable to peripheral Pb-Pb collisions. One of the possible signatures of collective behavior is the decrease of femtoscopic radii extracted from pion and kaon pairs emitted from high-multiplicity collisions with increasing pair transverse momentum. This decrease can be described in terms of an approximate transverse mass scaling. In the present work, femtoscopic analyses are carried out by the ALICE Collaboration on charged pion and kaon pairs produced in pp collisions at $\sqrt{s}$=13TeV from the LHC to study possible collectivity in pp collisions. The event-shape analysis method based on transverse sphericity is used to select for spherical versus jetlike events, and the effects of this selection on the femtoscopic radii for both charged pion and kaon pairs are studied. This is the first time this selection method has been applied to charged kaon pairs. An approximate transverse-mass scaling of the radii is found in all multiplicity ranges studied when the difference in the Lorentz boost for pions and kaons is taken into account. This observation does not support the hypothesis of collective expansion of hot and dense matter that should only occur in high-multiplicity events. A possible alternate explanation of the present results is based on a scenario of common emission conditions for pions and kaons in pp collisions for the multiplicity ranges studied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Amorphous zinc–molybdenum–sulfide chalcogel as a long-cycle, high-capacity electrode for lithium-ion batteries

The inherent limitations of intercalation-based electrodes in lithium-ion batteries have prompted the search for alternative materials with higher specific capacities and robust electrochemical stability. Sulfur-based electrodes, despite their high theoretical capacities (1672 mAh g −1 ), typically suffer from poor cycling performance. In this work, zinc molybdenum polysulfide (Zn x Mo 3 S 13 , 0.5 ≤ x), an amorphous semiconductor chalcogel, exhibits high specific capacity and excellent cycling stability. Synchrotron X-ray pair distribution function and extended X-ray absorption fine structure analyses reveal a short-range atomic structure comprising Mo–Mo, M–S (M = Mo, Zn), and S–S bonding motifs. The coordination environment of Mo and S closely resembles that of Mo 3 S 13 clusters, interconnected via S–S bridges and Zn 2+ cations. The Li/Zn x Mo 3 S 13 cell delivers an initial discharge capacity of 844 mAh g −1 at C/3, and retains 386.2 mAh g −1 after 1000 cycles with an average coulombic efficiency of 99.99%. The distribution of relaxation times analysis confirms the formation of a stable solid electrolyte interphase, which underpins the cell's long-term stability. In conclusion, this outstanding performance is attributed to the synergistic effects of the chalcogel's unique amorphous framework, semiconductive character, Zn-mediated polysulfide anchoring, and structural resilience, positioning Zn x Mo 3 S 13 chalcogel among the most durable pure metal sulfide cathodes reported for next-generation LIBs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This research focuses on durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/KgH2 (on scale) via anion exchange membrane (AEM)-based electrolysis. We aim to advance this goal via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to platinum group metal (PGM)-free catalyst materials. Here, we use NiFeCo and NiMo as OER and HER catalysts, respectively, in a full alkaline electrolysis cell. A thermally stable, multi-cation AEM is used to operate the cell at elevated temperatures thereby lowering the operating potential by increasing the kinetics of the respective catalytic reactions. The transition metal catalysts, paired with this novel AEM, have been used to achieve an operating potential of 1.79 V at 1 A/cm2. This potential is 300 mV lower than similar electrolysis cells equipped with PGM-based catalysts. We have also demonstrated the efficacy of the less caustic potassium carbonate solution as a replacement for potassium hydroxide as an electrolyte. By using a carbonate-based electrolyte, the hydroxide ion required for the anodic reaction is continuously replenished by re-establishing an equilibrium with water. This consideration, coupled with the reduced alkalinity of the carbonate solution, yields an electrolysis cell capable of sustained operation with minimal increase in operating potential.

Kendrick, Ian↗
DOE OSTI2022

Crossover Effects in Lithium–Metal Batteries with a Localized High Concentration Electrolyte and High–Nickel Cathodes

While crossover effects, such as transition–metal dissolution, are well–understood in lithium–ion batteries, there is a limited understanding of the effect of crossed–over chemical species in cells with oxide cathodes and lithium–metal anodes. In this work, the effects of cathode–to–anode and anode–to–cathode crossover are explored in cells with a high–nickel cathode, lithium–metal anode, and a localized high–concentration electrolyte (LHCE). Dramatic differences are found among cells; a lithium–metal anode paired with a high–nickel cathode has three times less solid–electrolyte interphase growth than a lithium–metal anode paired with lithium metal. Meanwhile, the cathode paired with lithium metal has 2–3 times higher capacity fade than the same cathode paired with graphite. Decomposition and crossover of the FSI salt is identified as the main source of these changes. The fluorine in the salt is first stripped off at the lithium–metal anode, and the remaining sulfur and nitrogen cross over to the cathode. Although the reduction in fluorine content harms the surface stability of the cathode, the lithium–metal anode benefits from the increased fluorine content. Furthermore, because the lithium–metal anode is typically the bottleneck for cells with thin lithium, crossover is a major factor in the enhanced performance of lithium–metal batteries with LHCE.

25 ENERGY STORAGE↗
DOE OSTI2020

Complications in the interpretation of the charge-asymmetry-dependent π flow for the chiral magnetic wave

The charge asymmetry ($A_ch$) dependence of the $π^₋$ and $π^+$ elliptic flow difference, $Δv_2(A_{\text{ch}})$, has been regarded as a sensitive observable for the possible chiral magnetic wave (CMW) in relativistic heavy ion collisions. In this work, we first demonstrate that, due to nonflow backgrounds, the flow measurements by the Q-cumulant method using all charged particles as reference introduce a trivial linear term to $Δv_2(A_{\text{ch}})$. The trivial contribution to the slope of triangle flow difference $Δv_3( A_{\text{ch}})$ can be negative if the nonflow is dominated by back-to-back pairs. After eliminating the trivial term, we find that the nonflow between like-sign pairs gives rise to an additional positive slope to $Δv_2(A_{\text{ch}})$ because of the larger multiplicity dilution to $π^+$ ($π^₋$) at positive (negative) $A_{\text{ch}}$. We further find that the competition between different π sources can introduce another nontrivial linear-$A_{\text{ch}}$ term due to their different multiplicity fluctuations and anisotropic flows. We then study the effect of neutral cluster (resonance) decays as a mechanism for local charge conservation on the slope parameter of $Δv_2(A_{\text{ch}})$. We find that the slope parameter is sensitive to the kinematics of those neutral clusters. Light resonances give positive slopes while heavy resonances give negative slopes. Local charge conservation from continuum cluster mass distribution can give a positive slope parameter comparable to experimental data. Our studies indicate that many non-CMW physics mechanisms can give rise to a $A_{\text{ch}}$-dependent $Δv_2(A_{\text{ch}})$ and the interpretation of $Δv_2(A_{\text{ch}})$ in terms of the CMW is delicate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Magnetite (Fe 3 O 4 )—multiwalled carbon nanotube composite structures with performance as high rate electrode materials for Li-ion batteries

A method of synthesizing an electrode material for lithium ion batteries from Fe 3 O 4 nanoparticles and multiwalled carbon nanotubes (MWNTs) to yield (Fe 3 O 4 -NWNTs) composite heterostructures. The method includes linking the Fe 3 O 4 nanoparticles and multiwalled carbon nanotubes using a π-π interaction synthesis process to yield the composite heterostructure electrode material. Since Fe 3 O 4 has an intermediate voltage, it can be considered an anode (when paired with a higher voltage material) or a cathode (when paired with a lower voltage material).

Wong, Stanislaus↗
DOE OSTI2026

Aliovalent Anion Incorporation in Halide Na-ion Conductors for Enhanced Ionic Conductivity

Halide-based solid electrolytes (SEs), particularly zirconium (Zr)-centered halides, are attractive from a material cost perspective. Nevertheless, Zr-centered halide SEs are hindered by their low ionic conductivity. Here, in this study, we report on the cubic Na 3 ZrCl 5 S superionic conductor through strategic sulfur anion incorporation, achieving 10 times higher ionic conductivity than that of Na 2 ZrCl 6 . With the optimal composition, the highest ionic conductivity of 0.753 mS cm –1 is obtained for the 0.6Na 2 S–1.4NaCl–ZrCl 4 compound. When paired with a NaCrO 2 cathode, the assembled all-solid-state batteries (ASSBs) achieve a specific discharge capacity of 110 mA h g –1 at 0.1C and exhibit long-term cycling stability at 0.3C at room temperature over 1000 cycles (with 83% capacity retention). Moreover, in situ electrochemical impedance spectroscopy combined with distribution of relaxation times analysis reveal the dynamically interfacial stability between Na halide with electrodes. In conclusion, this work highlights the design and synthesis of advanced halide electrolytes through anion incorporation, paving the way for the development of next-generation ASSBs.

Guo, Xiaolin [Univ. of Louisville, KY (United Stat↗
DOE OSTI2025

Structure–property relations of binary ferrite melts

Molten ferrite systems are used in the smelting and refining processes in steelmaking, to reduce the loss of metals in slags and to accelerate reaction rates. Here, high-energy x-ray diffraction experiments have been performed on aerodynamically levitated molten spheres of 43BaO–57FeO X and 43SrO–57FeO X at 1873 K using laser beam heating. The composition was varied within the range of x = 1–1.5 by changing the oxygen partial pressure of the levitation gas. The corresponding x-ray pair distribution functions have been interpreted using empirical potential structure refinement (EPSR) modeling. In oxygen-rich melts (x = 1.5), our EPSR models indicate very similar structures for the different alkaline-earth liquids, with both the Ba–O and Sr–O coordination numbers to be ∼8.4 and the total Fe–O coordination numbers ∼5.7. However, our models show that in reducing environments, the Fe 3+ and Fe 2+ ions exhibit very different behaviors in the Ba- and Sr-ferrite liquids. In the Ba-ferrite melt, the Fe 3+ –O coordination number decreases from 5.7 (at x = 1.5) to 5.2 (at x = 1.07), whereas Fe 2+ –O remains constant at ∼5.0 across the same compositional range. In the Sr melts, both the Fe 2+ –O and Fe 3+ –O coordination numbers rise from ∼5.7 (at x = 1.5) to 6.3 (at x = 1.07). All models show the structures to be heterogeneous with intertwined nanometer sized clusters or channels of Ba/Sr–O and Fe–O polyhedra that grow as oxygen content is reduced. Changes in the viscosity and electrical properties are interpreted in terms of the number of bridging and non-bridging oxygens associated with FeO 4 tetrahedra and concentration of charge carriers, respectively.

Benmore, Chris J. [Argonne National Laboratory (AN↗