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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dual-stage K + ion intercalation in V 2 O 5 -conductive polymer composites

We reported that the incorporation of a conductive polymer into V 2 O 5 materials resulted in an increased interlayer distance of 2.2 nm, favoring K + ion storage in aqueous electrolyte. In situ X-ray diffraction showed that during charging, K + ions were first inserted into the interlayer region of V 2 O 5 through pseudocapacitive intercalation and then continued to be inserted into the [VO 6 ] bi-layer region via diffusion-limited intercalation. Furthermore, this reversible dual-stage insertion/extraction mechanism provides new battery chemistry allowing the storage of around 50% more alkali ions in the intralayer region besides van der Waals gaps.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Tuning superconductivity of Bi 2 Sr 2 CaCu 2 O 8+x by fluoride ion intercalation with LaF 3 gate dielectric

Here, we demonstrate fluorine intercalation into Bi 2 Sr 2 CaCu 2 O 8+x (BSCCO) flakes, as thick as 100 nm, by back-gating a single crystalline LaF 3 substrate. Element-sensitive analysis not only confirms the presence of fluorine in BSCCO after gating but also reveals lateral diffusion of fluorine in BSCCO. Transport measurements further demonstrate the hole-doping effect of fluoride ions in BSCCO through effective modulation of the superconducting transitions. Our work introduces a distinct type of ions (F - ) that can be intercalated into materials via solid state back-gating. It broadens the toolbox of ion back-gating and is useful for addressing exotic phenomena in the heavily hole doped regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Intercalation induced quasi-freestanding layer in TiSe 2

Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe 2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature deposition. The splitting energy increases to approximately 130 meV when the sample is cooled to 40 K. One branch exhibits a nondispersive two-dimensional feature, while the other shows the characteristics of three-dimensional bulk band dispersion. Core-level spectroscopy suggests that the K impurities predominantly occupy the intercalated sites within the van der Waals gap. Furthermore, the results indicate the formation of a quasi-freestanding TiSe 2 layer. Additionally, doping completely suppresses the periodic lattice distortion in the surface region. These findings are further supported by density functional theory calculations, which compare the band structure of monolayer and bulk TiSe 2 with experimental data. Thus, the dimensional and intrinsic electronic properties of 1⁢𝑇−TiSe 2 can be controlled through the intercalation procedure used in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Disorder-induced suppression of charge density wave order: STM study of Pd-intercalated ErTe 3

Pd-intercalated ErTe3 is studied as a model system to explore the effect of increasing disorder on an incommensurate two-component charge density wave (CDW). The ordering vectors of the CDW components lie along the two in-plane principal axes of the nearly tetragonal crystal structure. Using scanning tunneling microscopy (STM), we show that introducing Pd intercalants (i.e., disorder) induces CDW dislocations, which appear to be associated with each CDW component separately. Increasing Pd concentration has a stronger effect on the secondary CDW order, manifested in a higher density of dislocations, and thus increases the anisotropy (nematic character) of the CDW. Suggestive evidence of Bragg glass phases at weak disorder is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes

Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate the performance of energy storage. The application of commonly used cluster expansion techniques to model the intercalation thermodynamics of such systems ab initio is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. Such challenges necessitate the efficient generation of lattice models without overfitting and proper sampling of the configurational space under the requirement of charge balance in ionic systems. In this work, we introduce a combined approach that addresses these challenges by (1) constructing a robust cluster expansion Hamiltonian using the sparse regression technique, including -norm regularization and structural hierarchy; and (2) implementing semigrand-canonical Monte Carlo to sample charge-balanced ionic configurations using the table-exchange method and an ensemble average approach. These techniques are applied to a disordered rocksalt oxyfluoride (LMNOF) that is part of a family of promising earth-abundant cathode materials. The simulated voltage profile is found to be in good agreement with experimental data and particularly provides a clear demonstration of the and oxygen contributions to the redox potential as a function of content.

25 ENERGY STORAGE↗
DOE OSTI2020

Tuning the critical Li intercalation concentrations for MoX 2 bilayer phase transitions using classical and machine learning approaches

Transition metal dichalcogenides (TMDs) such as MoX 2 are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge tunable ion-insertion materials that could be used in electro-chemical devices for neuromorphic computing applications. In this work we study the phase stability and electronic structure of Li-intercalated bilayer MoX 2 with X=S, Se or Te. Using first-principles calculations in combination with classical and machine learning modeling approaches we find that the energy needed to stabilize the conductive phase decreases with increasing atomic mass of the chalcogen atom X. A similar decreasing trend is found in the threshold Li concentration where the structural phase transition takes place. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a conductivity jump at the phase transition point.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Superconductivity in intercalated molybdenum disulfide.

X-ray studies show the existence of two different types of expansions of the intercalated unit cell in both Na and K compounds. Two different phases are also indicated in the superconducting behavior of the K compound. All intercalated samples studied show a superconducting transition. K and Rb compounds become superconductors in the temperature range from 6.5 to 6.0 K. The Na compounds become superconductors at about 4.5 K. In all cases, the superconductivity disappears upon a short exposure of the sample to air. This phenomenon confirms that the superconductivity is due to the presence of the alkali metal.

Somoano, R.↗
NASA NTRS1976

Superconducting critical fields of alkali and alkaline-earth intercalates of MoS2

Results are reported for measurements of the critical-field anisotropy and temperature dependence of group-VIB semiconductor MoS2 intercalated with the alkali and alkaline-earth metals Na, K, Rb, Cs, and Sr. The temperature dependences are compared with present theories on the relation between critical field and transition temperature in the clean and dirty limits over the reduced-temperature range from 1 to 0.1. The critical-field anisotropy data are compared with predictions based on coupled-layers and thin-film ('independent-layers') models. It is found that the critical-field boundaries are steep in all cases, that the fields are greater than theoretical predictions at low temperatures, and that an unusual positive curvature in the temperature dependence appears which may be related to the high anisotropy of the layer structure. The results show that materials with the largest ionic intercalate atom diameters and hexagonal structures (K, Rb, and Cs compounds) have the highest critical temperatures, critical fields, and critical-boundary slopes; the critical fields of these materials are observed to exceed the paramagnetic limiting fields.

Woollam, J. A.↗
NASA NTRS1982

Electrochemical intercalation and electrical conductivity of graphite fibers

Lamellar compounds of graphite fibers were prepared by electrochemical intercalation. The dependence of the electrical resistance on the intercalate concentration was determined by a quasi simultaneous method. A factor 30 decrease of the relative fiber resistance was obtained with fluorosulfuric acid.

Besenhard, J. O.↗
NASA NTRS1982

Metallic conductivity and air stability in copper chloride intercalated carbon fibers

Carbon-copper chloride intercalation compounds have been obtained by using variously graphitized carbon fibers as host materials. The resultant conductors are air stable, thermally stable to 450 K, have electrical resistivities as low as 12.9 microohm cm at room temperature, and have metallic conductivity temperature dependencies. These intercalated fibers have tensile strengths of 160000 psi, and Young's moduli of 25 x 10 to the 6th psi. For aerospace use, 1/(resistivity x density) is a figure of merit. On this basis, a reduction in resistivity by a factor of two will make this conductor competitive with copper.

Oshima, H.↗
NASA NTRS1984

Electronic properties of carbon fibers intercalated with copper chloride

Copper chloride intercalated pitch-based carbon fibers are found to have electrical resistivities as low as 12.9 micro-ohm-cm, and are air- and thermally-stable at and above room temperature. This is therefore a good candidate system for conductor application. In addition, Shubnikov-deHaas quantum oscillatory effects were found, and electronic properties of the intercalated fiber are studied using magnetic fields to 20 tesla.

Oshima, H.↗
NASA NTRS1986

Carbon Shields for Intercalated Fiber Conductors

Stability in air increased by depositing amorphous carbon. Initially graphite fibers intercalated (insertion of atoms or molecules between graphite layers). Next, conductor coated with diamondlike amorphous carbon. Coating applied in same chamber as intercalation reaction or alternate deposichamber is used. Deposition of carbon accomplished by any number of techniques. tion Ion-beam sputter-deposition and RF plasma techniques have been used, but dc plasma and others work also. Potential uses include conductive epoxy composites, tether conductors, signal wire, and power cables.

Banks, B. A.↗
NASA NTRS1987

Indirect measurement of N-14 quadrupolar coupling for NH3 intercalated in potassium graphite

A method for indirect measurement of the nuclear quadrupolar coupling was developed and applied to NH3 molecules in the graphite intercalation compound K(NH3)4.3C24, which has a layered structure with alternating carbon and intercalant layers. Three triplets were observed in the H-1 NMR spectra of the compound. The value of the N-14 quadrupolar coupling constant of NH3 (3.7 MHz), determined indirectly from the H-1 NMR spectra, was intermediate between the gas value of 4.1 MHz and the solid-state value of 3.2 MHz. The method was also used to deduce the (H-1)-(H-1) and (N-14)-(H-1) dipolar interactions, the H-1 chemical shifts, and the molecular orientations and motions of NH3.

Tsang, T.↗
NASA NTRS1987

Mechanical and electrical properties of graphite fiber-epoxy composites made from pristine and bromine intercalated fibers

The mechanical and electrical properties of pristine and bromine intercalated graphite fiber-epoxy composites were compared. The two types of composite were similar in terms of tensile modulus, tensile strength, and Poisson's Ratio. However, the interlaminar shear strength of the brominated composite was 18 percent greater than its pristine counterpart. Only slight differences were observed in flexural properties. A five-fold decrease was observed in the electrical resistivity of the brominated composite parallel to the axis of the fibers, resulting in a unidirectional resistivity of about 90 microOmega/cm. Transverse resistivity was unaffected. Both types of composite were subjected to a simulated lightning strike of 10 KJ (at a peak current of 150 kA), and the composite with the intercalated graphite exhibited less damage.

Jaworske, Donald A.↗
NASA NTRS1988

Technological hurdles to the application of intercalated graphite fibers

Before intercalated graphite fibers can be developed as an effective power material, there are several technological hurdles which must be overcome. These include the environmental stability, homogeneity and bulk properties, connection procedures, and costs. Strides were made within the last several years in stability and homogeneity of intercalated graphite fibers. Bulk properties and connection procedures are areas of active research now. Costs are still prohibitive for all but the most demanding applications. None of these problems, however, appear to be unsolvable, and their solution may result in wide spread GOC application. The development of a relatively simple technology application, such as EMI shielding, would stimulate the solution of scale-up problems. Once this technology is developed, then more demanding applications, such as power bus bars, may be possible.

Gaier, James R.↗
NASA NTRS1989

Resistivity of pristine and intercalated graphite fiber epoxy composites

Laminar composites were fabricated from pristine and bromine intercalated Amoco P-55, P-75, and P-100 graphite fibers and Hysol-Grafil EAG101-1 film epoxy. The thickness and r.f. eddy current resistivity of several samples were measured at grid points and averaged point by point to obtain final values. Although the values obtained this way have high precision (less than 3 percent deviation), the resistivity values appear to be 20 to 90 percent higher than resistivities measured on high aspect ratio samples using multi-point techniques, and by those predicted by theory. The temperature dependence of the resistivity indicates that the fibers are neither damaged nor deintercalated by the composite fabrication process. The resistivity of the composites is a function of sample thickness (i.e., resin content). Composite resistivity is dominated by fiber resistivity, so lowering the resistivity of the fibers, either through increased graphitization or intercalation, results in a lower composite resistivity. A modification of the simple rule of mixtures model appears to predict the conductivity of high aspect ratio samples measured along a fiber direction, but a directional dependence appears which is not predicted by the theory. The resistivity of these materials is clearly more complex than that of homogeneous materials.

Gaier, James R.↗
NASA NTRS1989

The effect of length and diameter on the resistivity of bromine intercalated graphite fibers

The resistivity of bromine intercalated graphite fibers has been shown to vary with both the diameter and the length of the fibers. This is due to bromine depletion from the fiber surface. Model calculations assuming a 1.0 micron bromine depletion zone for P-100, and 3.0 microns for vapor-grown graphite fibers fit the respective diameter dependence of their resistivities quite well. Length dependence data imply a bromine depletion zone along the length of P-100 fibers which is also a few microns, but that of vapor grown fibers appears to be as large as 300 microns. Despite these values, microfilaments, which are much smaller than the expected depletion zones, do form residual bromine intercalation compounds with resistivities about one-half of their pristine value.

Gaier, James R.↗