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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 OSTI2025

Efficient machine learning interatomic potentials robust for liquid and multiple solid polymorphs of NaF and KF

Achieving atomic-level understanding of crystallization of molten salts is of importance to a wide range of technological applications. Recent work [Fan et al., Proc. Natl. Acad. Sci. USA 122, e2425702122 (2025)] revealed that crystal nucleation in molten LiF salt is a multistage process according to the molecular-dynamics (MD) simulations based on an atomic cluster expansion (ACE) machine-learning interatomic potential (MLIP). In order to understand the influence of increasing cation size on nucleation pathways and nucleation rates of molten fluoride salts, here we develop two new ACE MLIPs for NaF and KF. The two ACE MLIPs feature DFT-SCAN-level accuracy for liquid and multiple solid polymorphs over a wide temperature (0–2000 K) and pressure (0–100 GPa) range, and also reproduce well a number of experimental data for solid and liquid equilibrium properties. The efficiency of the two ACE MLIPs enable million-atom-scale or microsecond-scale MD simulations. The two general-purpose ACE MLIPs are expected to be useful for atomistic simulations for different purposes, in addition to studying crystallization of molten NaF and KF salts.

Crystal melting↗
NASA NTRS1984

Mean excitation energies for stopping powers in various materials using local plasma oscillator strengths

The basic model of Lindhard and Scharff, known as the local plasma model, is used to study the effects on stopping power of the chemical and physical state of the medium. Unlike previous work with the local plasma model, in which individual electron shifts in the plasma frequency were estimated empirically, he Pines correction derived for a degenerate Fermi gas is shown herein to provide a reasonable estimate, even on the atomic scale. Thus, the model is moved to a complete theoretical base requiring no empirical adjustments, as characteristic of past applications. The principal remaining error is in the overestimation of the low-energy absorption properties that are characteristic of the plasma model in the region of the atomic discrete spectrum, although higher-energy phenomena are accurately represented, and even excitation-to-ionization ratios are given to fair accuracy. Mean excitation energies for covalent-bonded gases and solids, for ionic gases and crystals, and for metals are calculated using first-order models of the bonded states.

Wilson, J. W.↗
NASA NTRS1988

Spectroscopic investigation of the Cr to Tm energy transfer in Yttrium Aluminum Garnet (YAG) crystals

New and interesting schemes have recently been considered for the efficient operation of solid-state ionic laser systems. Often the available data on these systems were obtained only because they seemed directly related to the laser performance and provide no insight into the physical processes. A more systematic approach is desirable, where more attention is devoted to the elementary basic processes and to the nature of the mechanisms at work. It is with this aim that we have undertaken the present study. Yttrium Aluminum Garnet (Y4Al5O12), called YAG, has two desirable properties as host for rare earth impurities: (1) trivalent rare earth ions can replace the yttrium without any charge compensation problem, and (2) YAG crystals have high cutoff energies. The results of measurements and calculations indicate that the Cr(3+) ion in YAG can be used to sensitize efficiently the Tm(3+) ion.

Dibartolo, B.↗
NASA NTRS1989

Electrocatalysts for oxygen electrodes in fuel cells and water electrolyzers for space applications

In most instances separate electrocatalysts are needed to promote the reduction of O2 in the fuel cell mode and to generate O2 in the energy storage-water electrolysis mode in aqueous electrochemical systems operating at low and moderate temperatures (T greater than or equal to 200 C). Interesting exceptions are the lead and bismuth ruthenate pyrochlores in alkaline electrolytes. These catalysts on high area carbon supports have high catalytic activity for both O2 reduction and generation (1,2). Rotating ring-disk electrode measurements provide evidence that the O2 reduction proceeds by a parallel four-electron pathway. The ruthenates can also be used as self-supported catalysts to avoid the problems associated with carbon oxidation, but the electrode performance so far achieved in the research at Case Western Reserve University (CWRU) is considerably less. At the potentials involved in the anodic mode the ruthenate pyrochlores have substantial equilibrium solubility in concentrated alkaline electrolyte. This results in the loss of catalyst into the bulk solution and a decline in catalytic activity. Furthermore, the hydrogen generation counter electrode may become contaminated with reduction products from the pyrochlores (lead, ruthenium). A possible approach to this problem is to immobilize the pyrochlore catalyst within an ionic-conducting solid polymer, which would replace the fluid electrolyte within the porous gas diffusion O2 electrode. For bulk alkaline electrolyte, an anion-exchange polymer is needed with a transference number close to unity for the Oh(-) ion. Preliminary short-term measurements with lead ruthenates using a commercially available partially-fluorinated anion-exchange membrane as an overlayer on the porous gas-fed electrode indicate lower anodic polarization and virtually unchanged cathodic polarization.

Prakash, Jai↗
NASA NTRS1994

Fundamental Aspects of Ion Transport in Solid Electrolytes

Solid electrolytes (also termed as superionic solids or fast ion conductors) are characterized by high electrical conductivity, comparable to concentrated liquid electrolytes or even molten salt electrolytes, made possible by rapid transport of ions in the crystalline lattice.

electrochemistry solid state ionics superionic sol↗
DOE OSTI2026

Tuning Anion Composition and Mobility to Balance Ionic Conductivity and Cation Selectivity in Solid Polymer Electrolytes

Solid polymer electrolytes (SPEs) offer a promising route toward safe and high-performance electrochemical energy storage, yet a fundamental challenge in SPEs involves improving ionic conductivity while maintaining selective cation transport. The hurdle exists because ion transport is typically coupled closely to polymer segmental dynamics. Herein, a glassy single-ion-conducting polymer, poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] (PLiMTFSI), in which the anions were tethered to the polymer, was blended with a flexible polymer, poly(oligo-oxyethylene methyl ether methacrylate) (POEM), and a series of small-molecule lithium salts, in which the anions were untethered [lithium bis(trifluoromethane­sulfonyl)imide (LiTFSI), lithium bis(fluorosulfonyl)imide (LiFSI), lithium trifluoromethanesulfonate (LiTf), or lithium perchlorate (LiClO 4 )]. The impact of salt anion volume and tethered-to-untethered anion ratio on the ion conduction behavior and thermal properties of blend electrolytes was investigated. In some cases, conductivity could be enhanced through this ternary blend approach. For example, a POEM-based polymer blend containing a bulky salt anion (TFSI⁻) and an equimolar mixture of PLiMTFSI and LiTFSI exhibited a Li + conductivity (4.8×10 -4 S/cm) an order of magnitude higher than that of a comparable POEM / LiTFSI system (6.3×10 -5 S/cm) at 100 °C. This enhancement was attributed to a more than ninefold increase in lithium transference number (0.66 in the ternary blend vs. 0.07 in POEM / LiTFSI). Overall, this study highlights the potential for tuning anion composition and mobility to achieve relatively high ionic conductivities and maintain selective cation transport in SPEs, offering a pathway to enable batteries that tolerate elevated temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Flux Synthesis of A-site Disordered Perovskite La 0.5 M 0.5 TiO 3 (M$=$Li, Na, K) Nanorods Tailored for Solid Composite Electrolytes

Inorganic fillers play an important role in improving the ionic conductivity of solid composite electrolytes (SCEs) for Li-ion batteries. Among inorganic fillers, perovskite-type lithium lanthanum titanate (LLTO) stands out for its high bulk Li + conductivity on the order of 10 -3 S cm -1 at room temperature. According to a literature survey, the optimal LLTO filler should possess the following characteristics: i) a single-crystal structure to minimize grain boundaries; ii) a small particle size to increase the filler/polymer interface area; iii) a 1D morphology for efficient interface channels; and iv) cubic symmetry to facilitate rapid bulk Li + diffusion within the filler. However, the synthesis of single crystal, 1D LLTO nanomaterials with cubic symmetry is challenging. Herein, a flux strategy is developed to synthesize La 0.5 M 0.5 TiO 3 (LMTO, M$=$Li, Na, and K) single-crystal nanorods with an A-site-disordered, cubic perovskite phase. The flux media promotes the oriented growth of nanorods, prevents nanorods from sintering, and provides multiple alkali metal ion doping at M sites to stabilize the cubic phase. SCEs compositing the Li + -conducting LMTO nanorods as fillers and poly[vinylene carbonate- co -lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] matrix exhibit more than twice the conductivity of the neat polymer electrolyte (30.6 vs 14.0 µS cm -1 at 303 K).

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

Mapping of fracture and ionic conductivity changes in ion implanted solid electrolytes: Insights from molecular dynamics

Ion implantation emerges as a promising technique to address the persistent challenge of lithium (Li) filament growth in solid-state electrolytes as it can induce compressive stresses inhibiting crack growth and deflect dendrites, de facto mitigating early electrolyte failure. In this study, we examine the potential paradox of ion implantation: while aiming to enhance electrolyte performance, the radiation damage associated with implantation might inadvertently compromise both the ionic conductivity and the intrinsic fracture toughness of the material, rendering the material unsuitable for battery applications. Specifically, we employed molecular dynamics simulations to examine the scope of the downsides of ion implantation, specifically: (i) reduced ionic conductivity (due to radiation-induced amorphization) and (ii) mechanical stability (due to radiation-induced embrittlement) in ion-implanted Li 7 La 3 Zr 2 O 12 (LLZO) solid-state electrolytes. We explore how radiation damage impacts LLZO’s crystalline structure, Li-ion diffusion, and fracture properties at various temperatures and radiation damage levels. The study aims to provide insights into the competing effects of ion implantation and suggest potential engineering strategies for developing more robust solid-state electrolytes with improved conductivity and dendrite resistance.

Conductivity↗
NASA NTRS1976

Study of the extra-ionic electron distributions in semi-metallic structures by nuclear quadrupole resonance techniques

A straightforward self-consistent method was developed to estimate solid state electrostatic potentials, fields and field gradients in ionic solids. The method is a direct practical application of basic electrostatics to solid state and also helps in the understanding of the principles of crystal structure. The necessary mathematical equations, derived from first principles, were presented and the systematic computational procedure developed to arrive at the solid state electrostatic field gradients values was given.

Murty, A. N.↗
NASA NTRS1994

Composite Solid Electrolyte For Lithium Cells

Composite solid electrolyte material consists of very small particles, each coated with thin layer of Lil, bonded together with polymer electrolyte or other organic binder. Material offers significant advantages over other solid electrolytes in lithium cells and batteries. Features include high ionic conductivity and strength. Composite solid electrolyte expected to exhibit flexibility of polymeric electrolytes. Polymer in composite solid electrolyte serves two purposes: used as binder alone, conduction taking place only in AI2O3 particles coated with solid Lil; or used as both binder and polymeric electrolyte, providing ionic conductivity between solid particles that it binds together.

Peled, Emmanuel↗
NASA NTRS1973

Properties of solid polymer electrolyte fluorocarbon film

The ionic fluorocarbon film used as the solid polymer electrolyte in hydrogen/oxygen fuel cells was found to exhibit delamination failures. Polarized light microscopy of as-received film showed a lined region at the center of the film thickness. It is shown that these lines were not caused by incomplete saponification but probably resulted from the film extrusion process. The film lines could be removed by an annealing process. Chemical, physical, and tensile tests showed that annealing improved or sustained the water contents, spectral properties, thermo-oxidative stability, and tensile properties of the film. The resistivity of the film was significantly decreased by the annealing process.

Alston, W. B.↗
DOE OSTI2024

Critical Role of Framework Flexibility and Disorder in Driving High Ionic Conductivity in LiNbOCl 4

Understanding Li-ion transport is key for the rational design of superionic solid electrolytes with exceptional ionic conductivities. LiNbOCl 4 is reported to be one of the most highly conducting materials in the recently realized new class of soft oxyhalide solid electrolytes, exhibiting an ionic conductivity of ~11 mS·cm -1 . Here, we apply X-ray/neutron diffraction and pair distribution function analysis - coupled with density functional theory/ab-initio molecular dynamics - to determine a structural model that provides a rationale for the high conductivity that we observe experimentally in this nanocrystalline solid. We show that it arises from unusually high framework flexibility at room temperature. This owes to isolated 1-D [NbOCl 4 ] - anionic chains which exhibit energetically favorable orientational disorder that is - in turn - correlated to multiple, disordered and equi-energetic Li + sites in the lattice. As the Li-ions sample the 3-D energy landscape with a fast predicted diffusion coefficient of 5.1 x 10 -7 cm 2 /s at room temperature (σ i calc = 17.4 mS·cm -1 ), the inorganic polymer chains can reorient or vice versa. The activation energy barrier for Li migration through the frustrated energy landscape is especially reduced by the elastic nature of the NbO 2 Cl 4 octahedra evident from very widely dispersed Cl-Nb-Cl bond angles in AIMD snapshots at 300 K. The phonon spectra are predominantly influenced by Cl vibrations in the low energy range, and there is strong overlap between the framework (Cl, Nb) and Li partial pDOS in the region between 1.2 - 4.0 THz. The framework flexibility is also reflected in a relatively low bulk modulus of 22 GPa. In conclusion, our findings pave the way for investigation of future “flex-ion” inorganic solids and open up a new direction for the design of high conductivity, soft solid electrolytes for all-solid-state batteries.

AIMD↗
DOE OSTI2025

Molecular Interlocking Multidimensional Modulations of Cathode‐Electrolyte Interface for Constructing High Energy Density Quasi‐Solid‐State Batteries

Gel polymers are regarded as a promising candidate electrolyte for lithium-metal quasi-solid-state batteries, primarily due to their high ionic conductivity and solid-liquid synergistic properties. However, challenges such as interfacial side reactions, limitations in Li + transport caused by interfacial issues, and leaching of transition metals from the cathode have yet to be effectively solved. Herein, a novel gel electrolyte modulation strategy based on electrostatic filler assembly is proposed to address the issues of ineffective capacity utilization and inadequate cycling stability of high-energy-density cathode materials in solid-state lithium-ion batteries. It constructs a 3D interpenetrating charge-bridge network that effectively tackles the phase-separation challenge between fillers and electrolytes at the molecular level. Meanwhile, the molecular interlocking structure effectively inhibits the electrolyte erosion. More critically, it optimizes and stabilizes the cathode-electrolyte interface film, which facilitates the conduction of Li + -ions through a size-sieving mechanism. Consequently, this strategy enables effective adaptation across diverse high-energy-density cathode materials with satisfactory capacity performance (170.4 mAh g −1 at 4.5 V/1 C for LiNi 0.6 Co 0.2 Mn 0.2 O 2 and 194.0 mAh g −1 at 4.3 V/1 C for LiNi 0.9 Co 0.08 Mn 0.02 O 2 ). In conclusion, this investigation offers a straightforward and effective reference for addressing the critical challenges of ionic transport and interface stabilization in the design of gel electrolytes.

cathode-electrolyte interface↗
DOE OSTI2024

Liquid-like solid-state diffusion of lithium ions in super-halide-rich argyrodite

The development of solid electrolytes with high ionic conductivity is essential for advancing safer, high-energy-density solid-state batteries, where lithium site distribution in the sublattice strongly affects ion transport. Here, we report a super-halide-rich argyrodite, Li 5.3 PS 4.3 Cl 1.7 , with remarkable room-temperature ionic conductivity (11.4 ± 0.7 mS cm -1 ) due to population of two additional interstitial lithium sites induced by vacancy redistribution. Prominent lithium density between lithium sites and elevated atomic displacement parameters indicate liquid-like diffusive behavior resembling sublattice melting. Combining electrochemical impedance spectroscopy, pulsed-field gradient NMR, and T 1 relaxation methods, we demonstrate that the augmented conductivity partly arises from a low energy barrier (0.08 eV) at the local scale, attributed to a three-site lithium distribution that drives correlated lithium dynamics. This work advances our understanding of the structure-dynamics interplay in super-halide-rich argyrodites, and highlighting their potential as solid-state battery electrolytes in cells with a coated single-crystal NMC82 cathode that achieve 170 mAh/g capacity at a 0.2 C rate .

25 ENERGY STORAGE↗
NASA NTRS1979

Quality control during IC processing

Manual gives detailed test procedures for controlling silicon-wafer processing in manufacture of integrated circuits. Included among 43 test procedures are: ionic, bacterial, and solids contamination of high-purity water needed for wafer processing; crystallographic reflection, purity, and orientation; substrate dimensions and finish; thickness of deposited epitaxial films; oxide quality; photoresist characteristics; pinholes in insulating layers; metallized adhesion; and quality of ohmic contact.

Source record↗
NASA NTRS1992

Pycnonuclear reaction rates for binary ionic mixtures

Through a combination of compositional scaling arguments and examinations of Monte Carlo simulation results for the interparticle separations in binary-ionic mixture (BIM) solids, we have derived parameterized expressions for the BIM pycnonuclear rates as generalizations of those in one-component solids obtained previously by Salpeter and Van Horn and by Ogata et al. We have thereby discovered a catalyzing effect of the heavier elements, which enhances the rates of reactions among the lighter elements when the charge ratio exceeds a critical value of approximately 2.3.

Ichimaru, S.↗