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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Ionic conduction, bond valence analysis of structure–property relationships of NaHoP{sub 2}O{sub 7}

Single crystals of NaHoP{sub 2}O{sub 7} diphosphate have been prepared by the flux method and its structural and physical properties have been investigated. It crystallizes in the monoclinic system with the space group P2{sub 1}/n and its parameters are: a=8.6796(4) Å, b=5.3677(2) Å, c=13.6904(6) Å, β=106.120° (2), V=612.75 (5) Å{sup 3}, Z=4. The structure of NaHoP{sub 2}O{sub 7} consists of a three-dimensional framework of HoO{sub 6} octahedra, linked by P{sub 2}O{sub 7} diphosphate units, forming tunnels running parallel to [0 1 0], which are occupied by Na atoms. The infrared and Raman vibrational spectra have been investigated. Activation energy was obtained from Arrhenius plots (Ln σT versus 1000/T) and found to be 1.27 eV. The coupling of the structural analysis with the BVS model for NaHoP{sub 2}O{sub 7} has better interpret the measurements of the ionic conductivity and the most probably transport pathway model was determined. - Graphical abstract: Schematic representation of the structural arrangement of NaHoP{sub 2}O{sub 7} shows the sodium conduction pathway along the [0 1 0] direction. Highlights: • Single crystals of NaHoP{sub 2}O{sub 7} were prepared by flux method and characterized by single-crystal X-ray data. • The conductivity and loss spectra were analysed in order explain the mechanism of conduction. • The most probably conduction pathway are determined.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mapping strain and structural heterogeneities around bubbles in amorphous ionically conductive Bi 2 O 3

While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission electron microscopy to investigate the strain and structural modifications around gas bubbles in amorphous Bi 2 O 3 induced by argon irradiation. We present a method for determining strain fields surrounding bubbles that can be used to measure the internal pressure of the gas. Compressive strain is observed around the cavities, with higher-order crystalline symmetries emerging near the cavity interfaces, suggesting paracrystalline ordering as a result of bubble coarsening. This ordering, along with a compressive strain gradient, indicates that gas bubbles induce significant localized changes in atomic packing. By analyzing strain fields with maximum compressive strains of 3%, we estimate a lower bound on the internal pressure of the bubbles at 2.5 GPa. These findings provide insight into the complex structural behavior of amorphous materials under stress, particularly in systems with gas inclusions, and offer new methods for probing the local atomic structure in disordered materials. Although considering structural heterogeneity in amorphous systems is non-trivial, these features have crucial impacts on material functionalities, such as mechanical strength, ionic conductivity, and electronic mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electrostatic Gating of Ionic Conductance through Heterogeneous van der Waals Nanopores

Nanofluidic ionic transistors typically require gate voltages above 1 V and operate only at submillimolar ionic strengths, limiting their biocompatible applications. We demonstrate ionic transistors consisting of single sub-10 nm nanopores drilled in van der Waals (vdW) heterostructures with internal gate electrodes made of few-layer graphene. These devices deliver up to 10-fold current modulation at gate voltages as low as 0.3 V in 10 mM KCl, and ∼2-fold modulation at near-physiological 100 mM KCl. Baseline conductance with no gate shows surface-charge-dominated transport below 100 mM KCl, consistent with negatively charged hBN walls and ∼5 nm opening of the pores. The surface charge and the electrochemical asymmetry introduced by the three-electrode configuration govern the device’s behavior: negative gate voltage (V G ) enriches ionic concentrations and enhances current, whereas positive V G induces a local depletion zone that suppresses transport. The current modulation by V G is dependent on the polarity of the transmembrane potential and leads to ion current rectification. Molecular dynamics simulations of a nanopore in a hBN–graphene–hBN stack reveal confinement and surface charge-dependent suppression of the relative permittivity of interfacial water. Continuum modeling with radially varying interfacial water permittivity reproduces the asymmetric I–V characteristics and explains how the embedded gate sculpts local potential and ion concentrations. By enabling sub-0.5 V control of ionic transport at up to 100 mM salt concentrations, these devices address a key need in nanofluidics to create low-power ionic circuits and biosensing.

Materials science↗
DOE OSTI2019

Ionic conductivity and counterion condensation in nanoconfined polycation and polyanion brushes prepared from block copolymer templates

Microphase separated block copolymer electrolyte (BCE) systems are attractive candidates for electrochemical systems because the concentrated ionic groups in one block provide pathways for facile ion transport while the non-ionic block bestows mechanical integrity and suppresses excess water uptake. Numerous researchers have prepared and studied bulk BCEs as ion conductors, but these materials inherent complex nature and imprecise architecture makes it difficult to extract definitive conclusions how the macromolecular structure influences ion transport. In this work, the process of block copolymer lithography was demonstrated to create model nano-confined polymer electrolyte brushes that mimic lamellae structures found in bulk BCE membranes. Both nano-confined anion and cation conducting polymer brushes were prepared and excellent ionic conductivities (10 -2 S cm -1 to 10 -1 S cm -1 ) were obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Ionic Conductivity And Structural Relaxation Studies on Lithium Niobophosphate Glass

Niobium pentoxide (Nb{sub 2}O{sub 5}) increases the chemical and thermal stability of otherwise hygroscopic alkali phosphate glasses and also enhances the conduction characteristics. Ion dynamics and structural relaxation have been investigated for mol%50Li{sub 2}0-45P{sub 2}0{sub 5}-5Nb{sub 2}O{sub 5}. The non-linearity parameter 'x' in the Tool-Narayanaswamy model is evaluated using the dependence of fictive and glass transition temperatures on the cooling and heating rates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of nickel doping on oxygen-ionic conductivity of the n = 1 Ruddlesden-Popper Phases La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (δ = 0.0905)

The results of the synthesis and characterization of the optimally doped La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4-δ} solid solution with x = 0, 0.1, 0.2 and 0.3 are reported. The versatility of these La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} materials is explained on the basis of structural features and the ability to accommodate oxygen nonstoichiometry. According to powder X-ray and neutron diffraction data, La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} adopts the tetragonal structure with oxygen vacancies occurring preferentially at the O{sub ap} sites within the {(La/Ca)O} layers of the perovskite blocks and the oxygen deviation from stoichiometry δ was found to be δ=0.0905(6). The bulk conductivity indicated an Arrhenius-type thermally activated process and oxygen vacancies are the possible ionic charge carriers at T=270 °C. An increase of the conductivity was detected when Ni was introduced. With nickel ratio variation, a strong correlation was observed between the Cu(Ni)-O{sub ap} apical bond length variation and the conductivity variation through controlling the O{sup 2−} ion migration. - Highlights: • We report the synthesis and structure of the La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (0≤x≤0.3; δ=0.0905) compounds. • La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (x=0.0, 0.2, 0.3) doped with Ni{sup 2+} have a higher conductivity than undoped La{sub 1.85}Ca{sub 0.15}CuO{sub 4−δ}. • At T=270 °C, sample x=0.3 has the highest conductivity (0.2915 sm{sup −1}).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of TiO{sub 2} addition on ionic conductivity of PVC/PEMA blend based composite polymer electrolyte

PVC/PEMA blend based polymer electrolytes with lithium bistrifluoromethane sulfonimide (LiN(CF{sub 3}SO{sub 2}){sub 2}) and PVC/PEMA/(LiN(CF{sub 3}SO{sub 2}){sub 2}-TiO{sub 2} films were prepared by solution cast technique. The sample containing 35 wt. % LiN(CF{sub 3}SO{sub 2}){sub 2} exhibited the highest conductivity of 1.75 × 10{sup −5} Scm{sup −1}. The conductivity of the sample increased to 2.12 × 10{sup −5} Scm{sup −1} and 4.61 × 10{sup −5} Scm{sup −1} when 4 wt. % and 10 wt. % of titanium dioxide (TiO{sub 2}) was added to the sample at 65 wt. % PVC/PEMA-35 wt. % LiN(CF{sub 3}SO{sub 2}){sub 2} composition respectively. The low increase in conductivity is attributed to two competing factors: increase in crystallinity as accounted by X-Ray diffraction (XRD) and decrease in glass transition temperature as accounted by differential scanning calorimetry (DSC)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure of compound Pr{sub 5}Mo{sub 3}O{sub 16+δ} exhibiting mixed electronic—ionic conductivity

The structure of Pr{sub 5}Mo{sub 3}O{sub 16+δ} single crystals is studied by X-ray diffraction, EDXS microanalysis, transmission microscopy, and XANES spectroscopy. It is found that in the structure Pr and Mo cations mutually replace each other, atomic positions of oxygen are split into several additional positions, and structural voids accommodate interstitial oxygen atoms (which make the main contribution to the conductivity). The disorder of the oxygen sublattice is responsible for the continuity of the framework of the ways of migration of oxygen ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Polyphosphonates as ionic conducting polymers

Polyphosphonates, a class of polymers with the generic formula –[P(R)(X)–OR'O] n –, exhibit a high degree of modularity due to the range of R, R', and X groups that can be incorporated. As such, these polymers may be designed with a polyethylene oxide (PEO) backbone (R' group) and employed as solid polymer electrolytes (SPEs). Two PEO-containing polyphosphonate analogs (R = Ph; X = S or Se) were doped with LiPF 6 and their conductivities were measured. Conductivities were similar (X = S) to or exceeding (X = Se) those of standard PEO systems (just below 10 -4 S/cm at 100°C). Binding models for Li + were generated using 31 P{ 1 H}NMR titration experiments. Binding of Li + by these polyphosphonates followed a positive cooperativity model, and varying the X group (S or Se) affected the observed cooperativity (Hill coefficient = 1.73 and 4.16, respectively). The presence of Se also leads to an increase in conductivity as temperature is raised above the T g , which is likely an effect of reduced Columbic interactions. Finally, because of their modularity and ease with which cation binding can be evaluated using 31 P{ 1 H} NMR titration experiments, polyphosphonates offer a unique approach for the modification of Li + ion battery technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effect of avalanche-type barrier discharge on a silver halide photographic material in the case of blocked ionic conductivity

Imaging of avalanche-type barrier gas discharge excited by single videopulses {approx}7 {mu}s long is studied via chemical activation of an ion subsystem of microcrystals of silver halide photographic emulsions by 1-phenyl-5-mercaptotetrazole. Using 'Retina' commercial X-ray film and specially fabricated photoemulsion microcrystals with effective surface and deep electron traps as an example, the selective gas-discharge sensitivity of photographic layers to applied-voltage polarity is detected. It is shown that their sensitivity to barrier discharge ignited by negative-polarity pulses (on the electrode with a photographic material) is higher than in the case of positive pulses, irrespective of the photographic material's position in the capacitor system.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Defect structure and ionic conductivity of as-grown R{sub 1–y}Sr{sub y}F{sub 3–y} (R = Ce, Pr, or Nd) crystals with high SrF{sub 2} content

The structure of defect nonstoichiometric phases of Ce{sub 0.88}Sr{sub 0.12}F{sub 2.88}, Pr{sub 0.85}Sr{sub 0.15}F{sub 2.85}, and Nd0.85Sr0.15F2.85 single crystals has been investigated by X-ray diffraction at room temperature. Crystals R{sub 1–y}Sr{sub y}F{sub 3–y} (R = Ce, Pr, or Nd) belong to the tysonite structural type (LaF{sub 3}), which has two forms (α and β). The morphotropic transition from the trigonal β form of the crystals to the hexagonal α form is confirmed, which was previously found for the first time when analyzing the nonstoichiometric phase of La{sub 1–y}Sr{sub y}F{sub 3–y} with a SrF2 content above 10 mol % (y ≥ 0.1). Temperature dependences of fluorine-ion conductivity are obtained. It is established that the conductivity of the α form of Ce{sub 0.88}Sr{sub 0.12}F{sub 2.88} and R{sub 0.85}Sr{sub 0.15}F{sub 2.85} crystals (R = Pr or Nd) is lower than that for the β form of R{sub 0.95}Sr{sub 0.05}F{sub 2.95} (R = La–Nd) by 1–2 orders of magnitude. The sublattice of fluorine atoms in the α-form crystals is characterized by an elevated (in comparison with the β form) content of vacancies and more uniform structural and dynamic properties, which leads to a decrease in the mean diffusion mobility of fluorine ions and an increase in the ion-transport activation enthalpy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Lead titanate/cyclic carbonate dependence on ionic conductivity of ferro/acrylate blend polymer composites

Impedance, XRD, DSC and FTIR studies had been carried out for PVdF-co-HFP/LIBETI based system for three plasticizer (EC/DMC) – filler (PbTiO3) weight ratios. The enhanced conductivity 4.18 × 10{sup −5} Scm{sup −1} was noted for 57.5 wt% −7.5 wt% plasticizer – filler. while blending PEMA to PVdF-co-HFP respectively 7.5: 22.5 wt % (3/7), 15 wt%: 15 wt % (5/5) and 22.5wt %: 7.5 wt % (7/3), the improved conductivity was noted for 3/7 ratio 1.22 × 10{sup −5} S cm{sup −1} and its temperature dependence abide Arrhenius behavior. The intensity of peaks in XRD diffractogram registered dominance of lead titanate, from 2θ = 10° to 80° and absence of VdF crystallites (α+β phase) was noted. In DSC studies, the presence of the exotherm events, filler effect was distinctively seen exhibiting recrystallization of VdF crystallites. In blending PEMA, however, no trace of exotherms was found suggestive of PEMA better inhibiting recrystallization. FTIR study confirmed molecular interactions of various constituents in the vibrational band 500 – 1000 cm{sup −1} both in pristine PVdF-co-HFP and PEMA blended composites with reference to C-F stretching, C-H stretching and C=O carbonyl bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage

Functional materials for energy conversion and storage show strong coupling between electrochemistry and mechanics. For instance, ceramics developed as electrodes for both solid oxide fuel cells and batteries exhibit cyclic volumetric expansion upon reversible ion transport. Such chemomechanical coupling is typically far from thermodynamic equilibrium, and thus is challenging to quantify experimentally and computationally. In situ measurements and atomistic simulations are under rapid development to explore how this coupling can be used to potentially improve both device performance and durability. In this work, we review the commonalities of coupling between electrochemical and mechanical states in fuel cell and battery materials, illustrating with specific cases the progress in materials processing, in situ characterization, and computational modeling and simulation. We also highlight outstanding questions and opportunities in these applications – both to better understand the limiting mechanisms within the materials and to significantly advance the durability and predictability of device performance required for renewable energy conversion and storage.

25 ENERGY STORAGE↗
DOE OSTI2018

Synthesis, Structure, IR-Spectroscopic Characterization, and Ionic Conductivity of Mg{sub 0.5}Zr{sub 2}(AsO{sub 4}){sub x}(PO{sub 4}){sub 3−x}

Mg{sub 0.5}Zr{sub 2}(AsO{sub 4}){sub x}(PO{sub 4}){sub 3−x} arsenate phosphates have been prepared by a sol–gel process and characterized by X-ray diffraction, IR spectroscopy, and impedance spectroscopy. The results indicate the formation of a continuous series of solid solutions with the Sc{sub 2}(WO{sub 4}){sub 3} structure (sp. gr. P2{sub 1/n}) in the composition range 0 < x < 3. The unit-cell parameters of the solid solutions increase linearly with composition, as a consequence of arsenic substitution for phosphorus, which has a smaller ionic radius. The number of observed stretching and bending bands of the AsO{sub 4}{sup 3-} and PO{sub 4}{sup 3-} ions in the IR spectra of the solid solutions agrees with that predicted by factor group analysis for space group P2{sub 1/n}. The observed gradual shift of the absorption bands of the AsO{sub 4} tetrahedra to lower frequencies with increasing arsenic content on the tetrahedral site supports the X-ray diffraction evidence of the formation of substitutional solid solutions. The cation conductivity of Mg{sub 0.5}Zr{sub 2}(AsO{sub 4}){sub x}(PO{sub 4}){sub 3−x} with 0 ≤ х ≤ 1 has been shown to exceed the conductivity of the parent magnesium zirconium arsenate.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes

Multiple computational and experimental techniques are used here to understand the nanoscale morphology and water/proton transport properties in a series of sulfonated Diels–Alder poly(phenylene) (SDAPP) membranes over a wide range of temperature, hydration, and sulfonation conditions. New synthetic methods allow us to sulfonate the SDAPP membranes to much higher ion exchange capacity levels than has been previously possible. Nanoscale phase separation between the hydrophobic polymer backbone and the hydrophilic water/sulfonic acid groups was observed for all membranes studied. We find good agreement between structure factors calculated from atomistic molecular dynamics (MD) simulations and those measured by X-ray scattering. With increasing hydration, the scattering ionomer peak in SDAPP is found to decrease in intensity. This intensity decrease is shown to be due to a reduction of scattering contrast between the water and polymer and is not indicative of any loss of nanoscale phase separation. Both MD simulations and density functional theory (DFT) calculations show that as hydration levels are increased, the nanostructure morphology in SDAPP evolves from isolated ionic domains to fully percolated water networks containing progressively weaker hydrogen bond strengths. The conductivity of the membranes is measured by electrical impedance spectroscopy and the equivalent proton conductivity calculated from pulsed-field-gradient (PFG) NMR diffusometry measurements of the hydration waters. Comparison of the measured and calculated conductivity reveals that in SDAPP the proton conduction mechanism evolves from being dominated by vehicular transport at low hydration and sulfonation levels to including a significant contribution from the Grötthuss mechanism (also known as structural diffusion) at higher hydration and sulfonation levels. The observed increase in conductivity reflects the impact that changing hydration and sulfonation have on the morphology and hydrogen bond network and ultimately on the membrane performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Millivolt Modulation of Plasmonic Metasurface Optical Response via Ionic Conductance

A plasmonic metasurface with an electrically tunable optical response that operates at strikingly low modulation voltages is experimentally demonstrated. The fabricated metasurface shows up to 30% relative change in reflectance in the visible spectral range upon application of 5 mV and 78% absolute change in reflectance upon application of 100 mV of bias. The designed metasurface consists of nanostructured silver and indium tin oxide (ITO) electrodes which are separated by 5 nm thick alumina. The millivolt-scale optical modulation is attributed to a new modulation mechanism, in which transport of silver ions through alumina dielectric leads to bias-induced nucleation and growth of silver nanoparticles in the ITO counter-electrode, altering the optical extinction response. This transport mechanism, which occurs at applied electric fields of 1 mV nm -1 , provides a new approach to use of ionic transport for electrical control over light–matter interactions.

36 MATERIALS SCIENCE↗