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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Alternating-current conductivity and dielectric relaxation of bulk iodoargentate

Graphical abstract: The electric modulus shows single dielectric relaxation process in the measured frequency range. - Highlights: • The conduction mechanism is described by quantum mechanical tunneling model. • The applications of dielectric modulus give a simple method for evaluating the activation energy of the dielectric relaxation. • The [Ag{sub 2}I{sub 4}]{sup 2−}1-D chain and [Cu(en){sub 2}]{sup 2+} cation column form the layered stacks by hydrogen bond interactions. - Abstract: An inorganic-organic hybrid compound Cu(en){sub 2}Ag{sub 2}I{sub 4} (en = ethylenediamine) (1) was synthesized and single crystal structurally characterized. Along the [001] direction, the inorganic parts form an infinite 1-D chain and [Cu(en){sub 2}]{sup 2+} cations are separated by inorganic chain. The electrical conductivity and dielectric properties of 1 have been investigated over wide ranges of frequency. The alternating-current conductivities have been fitted to the Almond–West type power law expression with use of a single value of S. It is found that S values for 1 are nearly temperature-independent, which indicates that the conduction mechanism could be quantum mechanical tunneling (QMT) model. The dielectric loss and electric modulus show single dielectric relaxation process. The activation energy obtained from temperature-dependent electric modulus compare with the calculated from the dc conductivity plots.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of K + Force Fields on Ionic Conductivity and Charge Dynamics of KOH in Ethylene Glycol

Predicting ionic conductivity is crucial for developing efficient electrolytes for energy storage and conversion and other electrochemical applications. An accurate estimate of ionic conductivity requires understanding complex ion–ion and ion–solvent interactions governing the charge transport at the molecular level. Molecular simulations can provide key insights into the spatial and temporal behavior of electrolyte constituents. However, such insights depend on the ability of force fields to describe the underlying phenomena. In this work, molecular dynamics simulations were leveraged to delineate the impact of force field parameters on ionic conductivity predictions of potassium hydroxide (KOH) in ethylene glycol (EG). Four different force fields were used to represent the K + ion. Diffusion-based Nernst–Einstein and correlation-based Einstein approaches were implemented to estimate the ionic conductivity, and the predicted values were compared with experimental measurements. The physical aspects, including ion-aggregation, charge distribution, cluster correlation, and cluster dynamics, were also examined. A force field was identified that provides reasonably accurate Einstein conductivity values and a physically coherent representation of the electrolyte at the molecular level.

25 ENERGY STORAGE↗
DOE OSTI2023

Visualization of Mesoscopic Conductivity Fluctuations in Amorphous Semiconductor Thin-Film Transistors

Charge transport in amorphous semiconductors is considerably more complicated than the process in crystalline materials due to abundant localized states. In addition to device-scale characterization, spatially resolved measurements are important to unveiling electronic properties. Here, we report gigahertz conductivity mapping in amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors by microwave impedance microscopy (MIM), which probes conductivity without Schottky barrier’s influence. The difference between the dc and microwave conductivities reflects the efficacy of the injection barrier in an accumulation-mode transistor. The conductivity exhibits significant nanoscale inhomogeneity in the subthreshold regime, presumably due to trapping and release from localized states. The characteristic length scale of local fluctuations, as determined by the autocorrelation analysis, is about 200 nm. Using a random-barrier model, we can simulate the spatial variation of the potential landscape, which underlies the mesoscopic conductivity distribution. Furthermore, our work provides an intuitive way to understand the charge transport mechanism in amorphous semiconductors at the microscopic level.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Membrane–Electrolyte System Approach to Understanding Ionic Conductivity and Crossover in Alkaline Flow Cells

Membrane transport properties are crucial for electrochemical devices, and these properties are influenced by the composition and concentration of the electrolyte in contact with the membrane. We apply this general membrane-electrolyte system approach to alkaline flow batteries, studying conductivity and ferricyanide crossover of Nafion and E-620. We report undetectable crossover for as-received Nafion and E-620 after both sodium and potassium exchange, but high ferricyanide permeability of 10 –7 to 10 –8 cm2 s –1 for Nafion subjected to pre-treatment prevalent in the flow battery literature. We show how the electrolyte mass fraction in hydrated membranes regulates the influence of ion concentration on membrane conductivity, identifying that increasing electrolyte concentration may not increase 1 membrane conductivity even when it increases electrolyte conductivity. To illustrate this behavior we introduce a new metric, the membrane penalty, as the ratio of the conductivity of the electrolyte to that of the membrane equilibrated with the electrolyte. We discuss the tradeoff between flow battery volumetric capacity and areal power density that arises from these findings. Finally, we apply insights from this approach to provide recommendations for use of membranes in alkaline flow cells, and electrochemical reactors in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Ultralow Thermal Conductivity in Organoclay Nanolaminates Synthesized via Simple Self-Assembly

Because interfaces impede phonon transport of thermal energy, nanostructuring can transform fully dense solids into ultralow thermal conductivity materials. Here we report a simple self-assembly approach to synthesizing organoclay nanolaminates with cross-planar thermal conductivities below 0.10 W m –1 K –1 —a 5-fold decrease compared to unmodified clay. These organoclays are produced via alkylammonium cation exchange with colloidally dispersed montmorillonite clay sheets followed by solvent casting. Time-domain thermoreflectance (TDTR) is used to evaluate the thermal conductivity of the organoclay nanolaminates. Variations in both organic layer thickness and cation chemistry are investigated. At these interface densities (1.0–1.5 interfaces/nm), we demonstrate that thermal conductivity is relatively independent of nanolaminate spacing. A simple series resistance model describes the behavior and gives an interfacial thermal conductance value of ≈150 MW m –2 K –1 for the organic/clay interface, consistent with similar organic–inorganic interfaces. Furthermore, the wide range of compositional substitutions and structural variations possible in these materials, make organoclays a versatile new platform for investigating the underlying physics of nanolaminate structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Carrier interactions and porosity initiated reversal of temperature dependence of thermal conduction in nanoscale tin films

Recently, tin has been identified as an attractive electrode material for energy storage/conversion technologies. Tin thin films have also been utilized as an important constituent of thermal interface materials in thermal management applications. In this regards, in the present paper, we investigate thermal conductivity of two nanoscale tin films, (i) with thickness 500 ± 50 nm and 0.45% porosity and (ii) with thickness 100 ± 20 nm and 12.21% porosity. Thermal transport in these films is characterized over the temperature range from 40 K–310 K, using a three-omega method for multilayer configurations. The experimental results are compared with analytical predictions obtained by considering both phonon and electron contributions to heat conduction as described by existing frequency-dependent phenomenological models and BvK dispersion for phonons. The thermal conductivity of the thicker tin film (500 nm) is measured to be 46.2 W/m-K at 300 K and is observed to increase with reduced temperatures; the mechanisms for thermal transport are understood to be governed by strong phonon-electron interactions in addition to the normal phonon-phonon interactions within the temperature range 160 K–300 K. In the case of the tin thin film with 100 nm thickness, porosity and electron-boundary scattering supersede carrier interactions, and a reversal in the thermal conductivity trend with reduced temperatures is observed; the thermal conductivity falls to 1.83 W/m-K at 40 K from its room temperature value of 36.1 W/m-K. In order to interpret the experimental results, we utilize the existing analytical models that account for contributions of electron-boundary scattering using the Mayadas-Shatzkes and Fuchs-Sondheimer models for the thin and thick films, respectively. Moreover, the effects of porosity on carrier transport are included using a previous treatment based on phonon radiative transport involving frequency-dependent mean free paths and the morphology of the nanoporous channels. The systematic modeling approach presented in here can, in general, also be utilized to understand thermal transport in semi-metals and semiconductor nano-porous thin films and/or phononic nanocrystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tunability of conduction at the LaAlO{sub 3}/SrTiO{sub 3} heterointerface: Thickness and compositional studies

The role of chemistry, film thickness, and oxygen pressure in influencing the electrical and thermal transport properties of LaAlO{sub 3}/SrTiO{sub 3} heterointerfaces is explored. Unit-cell precise growth was accomplished for films between 3 and 160 unit cells thick using reflection high-energy electron diffraction-assisted pulsed-laser deposition. Subsequent temperature-dependent studies of electrical resistivity reveal three important observations: (1) by tuning the laser fluence, we can systematically tune the interfacial conductance in a step-wise manner in this system, (2) all films exhibit a critical thickness of 3–4 unit cells for the onset of conduction, and (3) the nature of the conductance is highly influenced by the stoichiometry of the LaAlO{sub 3} film with La-deficient samples showing dramatic changes with thickness, while stoichiometric and La-excess films show little dependence. Time-domain thermoreflectance studies show a diminished interfacial thermal conductance for the La-deficient films when compared to La-excess and stoichiometric films, suggesting that the interfacial conductance is more influenced by extrinsic factors such as oxygen deficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tree level hydrodynamic approach for resolving aboveground water storage and stomatal conductance and modeling the effects of tree hydraulic strategy

The finite difference ecosystem-scale tree crown hydrodynamics model version 2 (FETCH2) is a tree-scale hydrodynamic model of transpiration. The FETCH2 model employs a finite difference numerical methodology and a simplified single-beam conduit system to explicitly resolve xylem water potentials throughout the vertical extent of a tree. Empirical equations relate water potential within the stem to stomatal conductance of the leaves at each height throughout the crown. While highly simplified, this approach brings additional realism to the simulation of transpiration by linking stomatal responses to stem water potential rather than directly to soil moisture, as is currently the case in the majority of land surface models. FETCH2 accounts for plant hydraulic traits, such as the degree of anisohydric/isohydric response of stomata, maximal xylem conductivity, vertical distribution of leaf area, and maximal and minimal xylem water content. We used FETCH2 along with sap flow and eddy covariance data sets collected from a mixed plot of two genera (oak/pine) in Silas Little Experimental Forest, NJ, USA, to conduct an analysis of the intergeneric variation of hydraulic strategies and their effects on diurnal and seasonal transpiration dynamics. We define these strategies through the parameters that describe the genus level transpiration and xylem conductivity responses to changes in stem water potential. Here, our evaluation revealed that FETCH2 considerably improved the simulation of ecosystem transpiration and latent heat flux in comparison to more conventional models. In conclusion, a virtual experiment showed that the model was able to capture the effect of hydraulic strategies such as isohydric/anisohydric behavior on stomatal conductance under different soil-water availability conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Self-Assembly Behavior of an Oligothiophene-Based Conjugated Liquid Crystal and Its Implication for Ionic Conductivity Characteristics

Here, a joint experimental and computational study on the synthesis, selfassembly and ionic conduction characteristics of a new conjugated liquid crystal quaterthiophene/poly(ethylene oxide) (PEO4) consisting of terminal tetraethyleneglycol monomethyl ether groups on both ends of a quaterthiophene core. In agreement with molecular dynamic simulations, temperature-dependent grazing-incidence wide angle X-ray scattering and X-ray diffraction indicate that the molecule spontaneously forms a smectic phase at ambient temperature as characterized both in bulk and thin film configurations. Significantly, this smectic phase is maintained upon blending with bis(trifluoro-methanesulfonyl)imide (LiTFSI) as ion source at a concentration ratio up to r = [Li + ]/[EO] = 0.05. Nanosegregation between oligothiophene and PEO moieties and π-π stacking of thiophene rings led to the formation of efficient 2D pathways for ion transport, resulting in thin film in-plane ionic conductivity as high as 5.2 x 10 -4 S/cm -1 at 70°C and r = 0.05 as measured by electrochemical impedance spectroscopy (EIS). Upon heating the samples above a transition temperature around 95 °C, a less ordered phase forms associated with a pronounced drop in ionic conductivity. Finally, upon cooling, partial and local reordering of the conducting smectic domains leads to an ionic conductivity decrease compared to the as-cast state.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and chemical bonding are known to play vital roles in shaping heat transfer behavior, material design approaches of lowering lattice thermal conductivity using chemical bonding principles are uncommon. In this work, an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles is presented and a high-efficiency approach of discovering low κ L materials by screening the local coordination environments of crystalline compounds is developed. The resulting first-principles calculations uncover 30 hitherto unexplored compounds with (ultra)low lattice thermal conductivities from 13 prototype crystal structures contained in the Inorganic Crystal Structure Database. Furthermore, an approach of rationally designing high-performance thermoelectrics is demonstrated by additionally incorporating cations with stereochemically active lone-pair electrons. Here these results not only provide atomic-level insights into the physical origin of the low lattice thermal conductivity in a large family of copper/silver-based compounds but also offer an efficient approach to discover and design materials with targeted thermal transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Lattice Softening Significantly Reduces Thermal Conductivity and Leads to High Thermoelectric Efficiency

The influence of micro/nanostructure on thermal conductivity is a topic of great scientific interest, particularly to thermoelectrics. The current understanding is that structural defects decrease thermal conductivity through phonon scattering where the phonon dispersion and speed of sound are assumed to remain constant. Experimental work on a PbTe model system is presented, which show that the speed of sound linearly decreases with increased internal strain. This softening of the materials lattice completely accounts for the reduction in lattice thermal conductivity, without the introduction of additional phonon scattering mechanisms. Additionally, it is shown that a major contribution to the improvement in the thermoelectric figure of merit (zT > 2) of high-efficiency Na-doped PbTe can be attributed to lattice softening. While inhomogeneous internal strain fields are known to introduce phonon scattering centers, this study demonstrates that internal strain can modify phonon propagation speed as well. This introduces new avenues to control lattice thermal conductivity, beyond phonon scattering. In practice, many engineering materials will exhibit both softening and scattering effects, as is shown in silicon. Here, we shine new light on studies of thermal conductivity in fields of energy materials, microelectronics, and nanoscale heat transfer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unexpected Giant Microwave Conductivity in a Nominally Silent BiFeO 3 Domain Wall

Nanoelectronic devices based on ferroelectric domain walls (DWs), such as memories, transistors, and rectifiers, have been shown in recent years. Practical high-speed electronics, on the other hand, usually demand operation frequencies in the gigahertz (GHz) regime, where the effect of dipolar oscillation is important. Herein, an unexpected giant GHz conductivity on the order of 10 3 S m -1 is observed in certain BiFeO 3 DWs, which is about 100 000 times greater than the carrier-induced direct current (dc) conductivity of the same walls. Surprisingly, the nominal configuration of the DWs precludes the alternating current (ac) conduction under an excitation electric field perpendicular to the surface. Theoretical analysis reflects that the inclined DWs are stressed asymmetrically near the film surface, whereas the vertical walls in a control sample are not. The resultant imbalanced polarization profile can then couple to the out-of-plane microwave fields and induce power dissipation, which is confirmed by the phase-field modeling. Since the contributions from mobile-carrier conduction and bound-charge oscillation to the ac conductivity are equivalent in a microwave circuit, the research on local structural dynamics may open a new avenue to implement DW nano-devices for radio-frequency applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultralow Thermal Conductivity, Multiband Electronic Structure and High Thermoelectric Figure of Merit in TlCuSe

The entanglement of lattice thermal conductivity, electrical conductivity, and Seebeck coefficient complicates the process of optimizing thermoelectric performance in most thermoelectric materials. Semiconductors with ultralow lattice thermal conductivities and high power factors at the same time are scarce but fundamentally interesting and practically important for energy conversion. In this work, an intrinsic p-type semiconductor TlCuSe that has an intrinsically ultralow thermal conductivity (0.25 W m -1 K -1 ), a high power factor (11.6 μ W cm -1 K -2 ), and a high figure of merit, ZT (1.9) at 643 K is described. The weak chemical bonds, originating from the filled antibonding orbitals p-d* within the edge-sharing CuSe 4 tetrahedra and long Tl-Se bonds in the PbClF-type structure, in conjunction with the large atomic mass of Tl lead to an ultralow sound velocity. Strong anharmonicity, coming from Tl + lone-pair electrons, boosts phonon-phonon scattering rates and further suppresses lattice thermal conductivity. The multiband character of the valence band structure contributing to power factor enhancement benefits from the lone-pair electrons of Tl + as well, which modify the orbital character of the valence bands, and pushes the valence band maximum off the Gamma-point, increasing the band degeneracy. The results provide new insight on the rational design of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Breakthrough Conductivity Enhancement in Deep Eutectic Solvents via Grotthuss–Type Proton Transport

There is an increasing demand for the development of ion-conducting electrolytes for energy storage systems. Much attention is directed toward deep eutectic solvents as potential candidates. In the search for highly conductive systems, the possibility of designing deep eutectic solvents with Grotthuss-type proton transport is widely overlooked. Herein, ethaline, a mixture of choline chloride and ethylene glycol is used in a 1:2 molar ratio, to induce a significant conductivity increase with the addition of water and sulfuric acid (H 2 SO 4 ). The achieved breakthrough conductivity is analyzed experimentally and simulated with ab initio molecular dynamics (AIMD). At sufficient water content, an H-bonding network is formed that leads to a significant breakthrough conductivity based on H 2 SO 4 -derived proton transfer following the long-established Grotthuss proton transport mechanism. This result is substantiated by the positive deviation from the ideal KCl line in the Walden plot. Specifically, the data series positioned above the reference line indicates a Grotthuss mechanism in action. The AIMD simulations demonstrate proton transfer between water and ethylene glycol, supported by simulation frames captured at various times.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Engineering Electrical Transport by Implantation‐Induced Defects in CrN Films Without Affecting Thermal Conductivity

The transport properties of CrN thin films deposited on sapphire have been tailored through structural modifications induced by cumulative argon implantation. As-grown samples experience the typical structural transition in CrN films from orthorhombic at low temperature to cubic above the Néel temperature (≈280 K) and exhibit a metallic-like conduction in both phases. With increasing implantation dose, the conduction mode shifts to a semiconductor-like behavior in both phases, albeit at different damage levels. Analysis of the results suggests that hopping conduction becomes dominant beyond a given damage threshold. The results highlight a promising correlation between defect engineering and conduction mechanisms, offering valuable insights into the versatile electrical properties of CrN films. These implantation-induced defects scatter carriers, leading to a decrease in their mobility. As the implantation dose increases, the defect landscape evolves, modifying the density of states. However, up to a dose of 0.050 dpa, no significant influence on phonon scattering is observed. This approach demonstrates that ion implantation enables precise tuning of CrN's electrical properties without affecting thermal conductivity, offering valuable insights into defect engineering in transition metal nitrides and underscoring its potential for transport properties decorrelation.

defects↗
DOE OSTI2020

Anomalously Suppressed Thermal Conduction by Electron-Phonon Coupling in Charge-Density-Wave Tantalum Disulfide

Charge and thermal transport in a crystal is carried by free electrons and phonons (quantized lattice vibration), the two most fundamental quasiparticles. Above the Debye temperature of the crystal, phonon-mediated thermal conductivity ( κ L ) is typically limited by mutual scattering of phonons, which results in κ L decreasing with inverse temperature, whereas free electrons play a negligible role in κ L . Here, an unusual case in charge-density-wave tantalum disulfide (1T-TaS 2 ) is reported, in which κ L is limited instead by phonon scattering with free electrons, resulting in a temperature-independent κ L . In this system, the conventional phonon–phonon scattering is alleviated by its uniquely structured phonon dispersions, while unusually strong electron-phonon (e-ph) coupling arises from its Fermi surface strongly nested at wavevectors in which phonons exhibit Kohn anomalies. The unusual temperature dependence of thermal conduction is found as a consequence of these effects. The finding reveals new physics of thermal conduction, offers a unique platform to probe e-ph interactions, and provides potential ways to control heat flow in materials with free charge carriers. The temperature-independent thermal conductivity may also find thermal management application as a special thermal interface material between two systems when the heat conduction between them needs to be maintained at a constant level.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thickness-Dependent Thermal Conductivity and Phonon Mean Free Path Distribution in Single-Crystalline Barium Titanate

Nanosized perovskite ferroelectrics are widely employed in several electromechanical, photonics, and thermoelectric applications. Scaling of ferroelectric materials entails a severe reduction in the lattice (phonon) thermal conductivity, particularly at sub-100 nm length scales. Such thermal conductivity reduction can be accurately predicted using the information of phonon mean free path (MFP) distribution. The current understanding of phonon MFP distribution in perovskite ferroelectrics is still inconclusive despite the critical thermal management implications. Here, high-quality single-crystalline barium titanate (BTO) thin films, a representative perovskite ferroelectric material, are grown at several thicknesses. Using experimental thermal conductivity measurements and first-principles based modeling (including four-phonon scattering), the phonon MFP distribution is determined in BTO. The simulation results agree with the measured thickness-dependent thermal conductivity. The results show that the phonons with sub-100 nm MFP dominate the thermal transport in BTO, and phonons with MFP exceeding 10 nm contribute ≈35% to the total thermal conductivity, in significant contrast to previously published experimental results. The experimentally validated phonon MFP distribution is consistent with the theoretical predictions of other complex crystals with strong anharmonicity. This work paves the way for thermal management in nanostructured and ferroelectric-domain-engineered systems for oxide perovskite-based functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Significantly Promoting the Thermal Conductivity and Machinability of Negative Thermal Expansion Alloy via In Situ Precipitation of Copper Networks

Rapid advancements in electronic devices yield an urgent demand for high-performance electronic packaging materials with high thermal conductivity, low thermal expansion, and great mechanical properties. However, it is a great challenge for current design philosophies to fulfill all the requirements simultaneously. Here, an effective strategy is proposed for significantly promoting the thermal conductivity and machinability of negative thermal expansion alloy (Zr,Nb)Fe 2 through eutectic precipitation of copper networks. The eutectic dual-phase alloy exhibits an isotropic chips-matched thermal expansion coefficient and a thermal conductivity enhancement exceeding 200% compared with (Zr,Nb)Fe 2 , along with an ultimate compressive strength of 550 MPa. The addition of copper reorganizes the composition of (Zr,Nb)Fe 2 , which smooths the magnetic transition and shifts it toward higher temperature, resulting in linear low thermal expansion in a wide temperature range. The highly fine eutectic copper lamellae construct high thermal conductivity networks within (Zr,Nb)Fe 2 , serving as highways for heat transfer electrons and phonons. The in situ forming of eutectic copper lamellae also facilitates the mechanical properties by enhancing interfacial bonding and bearing additional stress after yielding of (Zr,Nb)Fe 2 . This work provides a novel strategy for promoting thermal conductivity and mechanical properties of negative thermal expansion alloys via eutectic precipitation of copper networks.

36 MATERIALS SCIENCE↗