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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
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

The Dynamical Role of Optical Phonons and Sublattice Screening in a Solid-State Ion Conductor

Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid-state batteries. Although candidate SSEs have been discovered, the underlying mechanisms enabling superionic conduction (>1 mS cm –1 ) remain elusive. In particular, the role of ultrafast lattice dynamics in mediating ion migration, which involves couplings between ions, phonons, and electrons, is rarely explored experimentally at their corresponding time scales. To investigate the complex contributions of coupled lattice dynamics on ion migration, we modulate the charge density occupations within the crystal framework and then measure the time-resolved change in impedance on picosecond time scales for a candidate SSE, Li 0.5 La 0.5 TiO 3 (LLTO). Upon perturbation, we observe enhanced ion migration at ultrafast time scales. The respective transients match the time scales of optical and acoustic phonon vibrations, suggesting their involvement in ion migration. We further computationally evaluate the effect of a charge transfer from the O 2p to the Ti 3d band on the electronic and physical structure of LLTO. We hypothesize that the charge-transfer excitation distorts the TiO 6 polyhedra by altering the local charge density occupancy of the hopping site at the migration pathway saddle point, thereby causing a reduction in the migration barrier for the Li + hop. We rule out the contribution of photogenerated electron carriers and laser heating. Overall, our investigation introduces a new spectroscopic tool to probe fundamental ion hopping mechanisms transiently at ultrafast time scales, which has previously only been achieved in a time-averaged manner or solely via computational methods.

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

High throughput screening of high entropy spinel electrolytes for multivalent batteries

High-entropy (HE) design emerged as a promising path for discovering multivalent superionic conductors. This work provides a computational exploration of the synthesizability of HE spinel-based electrolytes among the typical chemical space. Design principles have been established, while experimental synthesis has supported the stability rules predicted by computational data.

25 ENERGY STORAGE↗
DOE OSTI2025

Understanding the structure and mechanism of Na + diffusion in NASICON solid-state electrolytes and the effect of Sc- and Al/Y-substitution

NASICON (sodium superionic conductor) based ceramics are one of the most promising classes of solid-state electrolytes for all-solid-state batteries. However, the mechanism of sodium ion diffusion is not understood in great detail since there is still a discrepancy between reported average structure models, local structures, and the number and position of sodium sites. To close this gap, we investigate the underlying diffusion mechanism and structural changes governing the Na + transport in Na 3.4 Zr 2 Si 2.4 P 0.6 O 12 using quasielastic neutron scattering (QENS) and powder X-ray diffraction (XRD). In the temperature range from 298 K to 640 K, the correlations between structural changes of a monoclinic C2/c to rhombohedral R $\bar{3}$c phase transition and the result of ion diffusion are investigated. The analysis of the quasielastic neutron scattering data reveals two quasielastic components corresponding to the Chudley-Elliott jump-diffusion model. It clearly shows two different Na + diffusion processes, local and long-range, on two different time and length scales and allows calculations of their corresponding activation energies. Additionally, the effects of Sc 3+ and Al 3+ /Y 3+ aliovalent substitution of Zr 4+ ions on the crystal structure and Na + diffusion are also studied. We can distinguish a local, chain, and cross-chain diffusion mechanism based on correlated QENS and XRD comparison of relevant nearest crystallographic Na–Na distances. The results reveal that the Na + diffusion in these NASICONs is three-dimensional and can provide guidelines on how dopants and changes in the crystal structure can affect the Na + conductivity.

25 ENERGY STORAGE↗
DOE OSTI2026

Four-Dimensional Quasielastic Neutron Scattering (4D-QENS) Analysis of Correlated Ionic Conduction in Sr⁢Cl2

Methods of elucidating the mechanisms of fast-ion conduction in solid-state materials are pivotal for advancements in energy technologies such as batteries, fuel cells, sensors, and supercapacitors. In this study, we examine the ionic conduction pathways in single crystal Sr⁢Cl2, which is a fast-ion conductor above 900 K, using four-dimensional quasielastic neutron scattering (4D-QENS). We explore both coherent and incoherent neutron scattering at temperatures above the transition temperature into the superionic phase to explore the correlated motion of hopping anions. Refinements of the incoherent QENS yield residence times and jump probabilities between lattice sites in good agreement with previous studies, confirming that ionic hopping along nearest-neighbor directions is the most probable conduction pathway. However, the coherent QENS reveals evidence of de Gennes narrowing, indicating the importance of ionic correlations in the conduction mechanism. This highlights the need for improvements both in the theory of ionic transport in fluorite compounds and the modeling of coherent 4D-QENS in single crystals.

Coles, Jared [Materials Science Division, Argonne ↗
DOE OSTI2024

Using data-science approaches to unravel insights for enhanced transport of lithium ions in single-ion conducting polymer electrolyte

Solid polymer electrolytes have yet to achieve the an ionic conductivity > 1 mS/cm at room temperature for realistic applications. This target implies the need to reduce the effective energy barriers of ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer-Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules, 56, 15, 6051(2023)), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify a series of anions leading to the energy barriers less than 30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers less than 20 kJ/mol, we focused on boron-containing SICs, and performed density functional theory (DFT) based calculations to connect the chemical structures via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion transport. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity $> 1$ mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes. The published datasets include all the temperature-dependent ionic conductivity collected from the literature with literature DOIs, DFT calculated binding energies, and python scripts to analyze data, construct statistical models, and generate plots.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechano-chemical understanding of NaSICON for aqueous redox-flow batteries

Redox-flow batteries utilizing a sodium superionic conductor (NaSICON) can be cost-effective systems for grid energy storage by combining high sodium selectivity with reliance on abundant, low-cost elements. However, improving membrane toughness while maintaining a sufficiently thin membrane for ion conduction is needed. Addressing this issue requires deeper insight into the mechanical properties of NaSICON, its interactions with aqueous chemistries, and the chemo-mechanical degradation mechanisms that arise at the intersection of these phenomena. Here, we provide a framework for understanding these problems, strategies to address them, and highlight the potential of unconventional sintering and thin-film fabrication to optimize the performance of NaSICON in practical flow cells.

Grid energy storage↗
NASA NTRS1981

Proposed three-phase modeling of Be stars from combined UV and visual observations

Far ultraviolet observations of the behavior of wind velocity and superionization values as a function of the phase of the (Be, B shell, B normal) pattern established by visual observations for gamma Cas and 59 Cyg are translated into a crude atmospheric model for the Be phase and several kinds of mass flux variability across the three phases.

Doazan, V.↗
NASA NTRS1980

Fast ion transport in silver halide solid solutions and multiphase systems

The incorporation of homovalent ions, e.g., I(-) in AgBr, leads to a substantial increase in ionic conductivity sigma. The charge compensation concept does not explain the enhancement. AgBr + 30 mol. % AgI exhibits sigma approximately 7/omega/cm at 380 C, which is approximately 170% larger than that of alpha-AgI, the best known superionic conductor, at its melting point. The purely elastic displacement caused by the foreign ion is suggested to be the origin of such a unique behavior. Furthermore, AgI-AgBr two-phase systems display sigma approximately 10 to the 3rd times higher than predicted by the classical theories.

Shahi, K.↗
NASA NTRS1982

Data obtained from spacecraft

Data from spacecraft observations of B stars in the ultraviolet and X-ray spectral regions are presented. Superionization, mass flux, and the extended envelope are discussed in reference to ultraviolet line spectral. The problem of determining the ultraviolet flux of the B stars is examined. Spectral variations of gamma Cas and 59 Cyg are also discussed.

Source record↗
NASA NTRS1984

Ultraviolet observations of the Be star Mu Centauri during its recent active phase

IUE and Copernicus ultraviolet observations and ground-based image-tube and direct spectrograms of the pole-on Be star Mu Cen have been combined to investigate the nature of this star's activity during its Balmer emission-line episode of 1980-81. Within the uncertainties of the observations, the UV data show no evidence for a wind, a classical-type shell injection, or a region of superionization, either before, during, or after the active phase. This is contrary to current views on how the circumstellar envelopes in Be stars are produced. The only difference between the UV spectra observed during activity and quiescence was that the lines from the more highly ionized species (e.g., Si III, Si IV, Al III) were slightly stronger and broader when Balmer emission was present. Evidence is presented that the activity most likely resides in or near the photosphere, and that during such active periods the photospheric temperature is higher. The recently discovered nonradial pulsations in Mu Cen (Baade, 1984) may supply the energy. The lack of sharp or broad shell lines in the UV suggests that the Balmer emission envelope is at least somewhat flattened.

Peters, G. J.↗
NASA NTRS1985

The development of the new Be phase of 59 Cyg in the visual and in the far UV in 1978-1983

A tentative synthesis of visual and IUE observations of 59 Cyg during 1978-1983 when the new Be phase began to develop is presented. The study reveals correlation between those spectral features originating in the cool H-alpha-emitting envelope and features originating in superionized regions exhibiting C IV and N V lines. The long-term variability patterns of the V/R ratio, the H-alpha emission, and the C IV absorption reveal striking similarities and a close correlation. The early development of the new Be phase is accompanied by remarkably large and striking C IV line-profile changes. It is also suggested that short-term V/R variations at H-alpha may be associated with short-term C IV changes.

Doazan, V.↗
NASA NTRS1986

Ultraviolet and visual variability of Theta CrB during a normal B-phase following a shell phase (1980-1985)

Based on far-UV and visual observations made between 1980 and 1985, the phenomena characterizing the end of a shell phase of Theta-CrB, and the normal B-phase following it, are described as part of a long-term study of Be stars. The strength, shape, and velocity of the C IV, Si IV, and Al III resonance lines, and the Fe III lines of low excitation, show associated variability patterns over the whole range of ionization observable in the IUE and visual spectra. The observed variability pattern consists of a one-year narrow-line stage where the lines show narrow absorption cores close to rest wavelength, a two-year series of abrupt changes between a weak and a strong line, and a damping out of these variations leaving the observed spectrum in a lower ionization state. The existence of a phase-lag between similar phenomena occurring in the superionized and subionized/normally ionized regions, is noted.

Doazan, V.↗
NASA NTRS1990

The very high rotators in the late-B and early-A stars: Shell stars with Si IV and C IV features the case of HD 119921

Study of several stars in the late B and early A spectral types shows that very high rotators are associated with shell characteristics (sometimes not detected at all in the visible spectra) and also with C IV and some Si IV spectral absorption features which can be explained by circumstellar phenomena superimposed over stellar metallic blends. These particularities are evidenced by comparison with other spectra of low and high rotators in the same spectral range. HD 119921, a star with similar characteristics to the other ones of the sample, is given special attention. A possible scenario is suggested to explain the observed superionization features.

Freireferrero, R.↗
NASA NTRS1994

Constraints on hot star X-ray source characteristics from combinded analysis of X-ray and UV observations

Results from wind ionization calculations are presented which show how the P-Cygni profiles of 'superionized' species such as O VI can provide information about the X-ray source characteristics of early-type stars. Using detailed radiative and atomic physics models, we find that a significant source of X-ray emission from zeta Pup comes from a region in the wind located within rougly 1 to 2 stellar radii of the photosphere. Our results suggest that X-rays sources in which emission occurs exclusively at large radii (r greater than or approximately equal to a few R(sub *)) are inconsistent with UV P-Cygni profiles for O VI. Instead, we find that X-ray emission from shocks distributed throughout the lower regions of the wind (r approximately equal to 1-2 R(sub *)) is consistent with both X-ray and UV data, as well as mass loss rates deduced from radio and H-alpha observations.

Macfarlane, J. J.↗
NASA NTRS1980

Radiant energy to electric energy converter

Radiant energy is converted into electric energy by irradiating a capacitor including an ionic dielectric. The dielectric is a sintered crystal superionic conductor, e.g., lanthanum trifluoride, lanthanum trichloride, or silver bromide, so that a multiplicity of crystallites exist between electrodes of the capacitor. The radiant energy cyclically irradiates the dielectric so that the dielectric exhibits a cyclic photocapacitive like effect. Adjacent crystallites have abutting surfaces that enable the crystallites to effectively form a multiplicity of series capacitor elements between the electrodes. Each of the capacitor elements has a dipole layer only on or near its surface. The capacitor is initially charged to a voltage just below the dielectric breakdown voltage by connecting it across a DC source causing a current to flow through a charging resistor to the dielectric. The device can be utilized as a radiant energy detector or as a solar energy cell.

Sher, Arden↗