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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A negative piezo-conductive effect from doped semiconducting polymer thin films

In the past years, piezo-conductive sensors have drawn great attention in both academic and industrial sectors. The piezo-conductive sensors made by inorganic semiconductors exhibited poor mechanical flexibility, restricting their further practical applications. In this study, we report the piezo-conductive sensors by a semiconducting polymer, poly(3,4-ethylenedioxythiophene) doped with tosylate ions (PEDOT:Tos) thin films. Systemically studies indicate that the piezo-conductive response of the PEDOT:Tos thin films is originated from the deformation of the PEDOT crystal cells and the stretched π–π distances induced by Tos. Moreover, the negative piezo-conductive effect, for the first time, is observed from PEDOT:Tos thin film under the pressure. A working mechanism is further proposed to interpret the transient from a positive to a negative piezo-conductive response within the PEDOT:Tos thin films. Our studies offer a facile route to approach effective piezo-conductive sensors based on conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Conductivity and size quantization effects in semiconductor $$\delta$$-layer systems

Abstract We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus $$\delta$$ δ -layers and P $$\delta$$ δ -layer tunnel junctions in silicon. In order to evaluate size quantization effects on the conductivity, we consider two principal cases: nanoscale finite-width structures, used in transistors, and infinitely-wide structures, electrical properties of which are typically known experimentally. For devices widths $$W<10$$ W < 10 nm, quantization effects are strong and it is shown that the number of propagating modes determines not only the conductivity, but the distinctive spatial distribution of the current-carrying electron states. For $$W>10$$ W > 10 nm, the quantization effects practically vanish and the conductivity tends to the infinitely-wide device values. For tunnel junctions, two distinct conductivity regimes are predicted due to the strong conduction band quantization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A study of suppressed formation of low-conductivity phases in doped Li 7 La 3 Zr 2 O 12 garnets by in situ neutron diffraction

Doped Li 7 La 3 Zr 2 O 12 garnets, oxide-based solids with good Li + conductivity and compatibility, show great potential as leading electrolyte material candidates for all-solid-state lithium ion batteries. Still yet, the conductive bulk usually suffers from the presence of secondary phases and the transition towards a low-conductivity tetragonal phase during synthesis. Dopants are designed to stabilize the high-conductive cubic phase and suppress the formation of the low-conductivity phases. In situ neutron diffraction enables a direct observation of the doping effects by monitoring the phase evolutions during garnet synthesis. It reveals the reaction mechanism involving the temporary presence of intermediate phases. The off-stoichiometry due to the liquid Li 2 CO 3 evaporation leads to the residual of the low-conductivity intermediate phase in the as-synthesized bulk. Appropriate doping of an active element may alter the component of the intermediate phases and promote the completion of the reaction. While the dopants aid to stabilize most of the cubic phase, a small amount of tetragonal phase tends to form under a diffusion process. Lastly, the in situ observations provide the guideline of process optimization to suppress the formation of unwanted low-conductivity phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanically robust and superior conductive n-type polymer binders for high-performance micro-silicon anodes in lithium-ion batteries

Compared with nanostructured silicon (Si), the Si microparticle (SiMP) has more commercial prospects due to its low cost. However, SiMPs suffer from unavoidable fracture during electrochemical cycling owing to their significant volume change. Here we develop a series of novel n-type conductive polymer binders (CPBs) for SiMP anodes in lithium-ion batteries owing to their superior properties. Extraordinary electrochemical performance of cells with such unique binders could be achieved, which is because these designed polymers contain electron-withdrawing oxadiazole ring groups and easily ionizable sulfonate polar groups, exhibiting excellent ionic conductivity, outstanding wettability to the electrolyte, and improved electronic conductivity after doping. Moreover, the coexistence of rigid and flexible chains enables them to have exceptional strength and ductility. Besides, a unique electrochromic approach has been utilized to investigate the energy gap of the CPBs in n-doping states. The ionic and electronic conductivities of prepared CPBs in an eigenstate and n-doping state have been systematically studied by the electrochemical method, filling the current research gap in this field. Due to the high conductivity of b-POD, the capacity of SiMPs (4200 mA h g –1 ) can be almost entirely released during the first cycle of discharge, while the SiMP anodes prepared with the PAALi or CMC binder show a much lower initial capacity. Here, the high conductivity of b-POD also endows it with better cycling performance than non-conductive binders especially at high current densities, demonstrating its excellent fast-charging ability. More essentially, this work provides polymer binders without any intricate structural designs to obtain high-performance SiMP batteries, significantly enhancing their practical applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Effects of Al concentration on the structure and conductivity of lithium lanthanum zirconium oxide

Cubic Li 7-3x Al x La 3 Zr 2 O 12 (LLZO) is a promising, next-generation solid electrolyte due to its stability with Li-metal and high bulk conductivity (~1 mS cm -1 ). However, the source of the high conductivity is not completely understood. In this work, we address this key knowledge gap through the integration of elemental analysis, neutron diffraction sensitive to Li and O atoms, and impedance spectroscopy to understand the structure–property correlations for LLZO. We show the metal–oxygen framework structure remains constant with variation in Al substitution, resulting in a constant activation energy of ~0.35 eV and little effect on the bulk conductivity. Instead, Li concentration, Al blocking and trapping of mobile defects, and Li–Li nearest neighbor interactions largely control the Al substituted LLZO bulk conductivity, resulting in decreases from 0.73 to 0.22 mS cm -1 as the Al concentration increases from 0.17 to 0.32 mol. These results differ from those of Ta substituted LLZO, where the framework structure and Li–Li site distances play large roles in controlling the conductivity. The increased understanding of the controlling factors of conductivity allows for greater ability to tailor the design of and substitution into the LLZO structure for improved conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Hydraulic Conductivity of Geosynthetic Clay Liners to Low-Level Radioactive Waste Leachate

Hydraulic conductivity was evaluated for eight commercially available geosynthetic clay liners (GCLs) permeated with leachate characteristic of low-level radioactive waste (LLW) disposal facilities operated by the U.S. Department of Energy (DOE). Two of the GCLs (CS and GS) contained conventional sodium bentonite (Na-B). The others contained a bentonite–polymer mixture (CPL, CPH, GPL1, GPL2, and GPH) or bentonite–polymer composite (BPC). All GCLs (except GPL2 and GPH) were permeated directly with two synthetic LLW leachates that are essentially identical, except one has no radionuclides (nonradioactive synthetic leachate, or NSL) and the other has radionuclides (radioactive synthetic leachate, or RSL). Hydraulic conductivities to RSL and NSL were identical. For the CS and GS GCLs, the hydraulic conductivity gradually increased by a factor of 5–25 because divalent cations in the leachate replaced native sodium cations bound to the bentonite. The CPL, GPL1, and GPL2 GCLs with low polymer loading (1.2–3.3%) had hydraulic conductivities similar to the conventional GCLs. In contrast, hydraulic conductivity of the CPH, GPH, and BPC GCLs with high polymer loading (≥5%) to RSL or NSL was comparable to, or lower than, the hydraulic conductivity to deionized water. Permeation with leachate reduced the swell index of the bentonite in all of the GCLs. A conceptual model featuring pore blocking by polymer hydrogel is proposed to explain why the hydraulic conductivity of bentonite–polymer GCLs to LLW leachates remains low even though the leachate inhibits bentonite swelling.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Analysis of linear and nonlinear conductivity of plasma-like systems on the basis of the Fokker-Planck equation

The problems of high linear conductivity in an electric field, as well as nonlinear conductivity, are considered for plasma-like systems. First, we recall several observations of nonlinear fast charge transport in dusty plasma, molecular chains, lattices, conducting polymers, and semiconductor layers. Exploring the role of noise we introduce the generalized Fokker-Planck equation. Second, one-dimensional models are considered on the basis of the Fokker-Planck equation with active and passive velocity-dependent friction including an external electrical field. On this basis, it is possible to find the linear and nonlinear conductivities for electrons and other charged particles in a homogeneous external field. It is shown that the velocity dependence of the friction coefficient can lead to an essential increase of the electron average velocity and the corresponding conductivity in comparison with the usual model of constant friction, which is described by the Drude-type conductivity. Applications including novel forms of controlled charge transfer and non-Ohmic conductance are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Tuning Interfacial Thermal Conductance of Graphene Embedded in Soft Materials by Vacancy Defects

Nanocomposites based on graphene dispersed in matrices of soft materials are promising thermal management materials. Their effective thermal conductivity depends on both the thermal conductivity of graphene and the conductance of the thermal transport across graphene-matrix interfaces. Here we report on molecular dynamics simulations of the thermal transport across the interfaces between defected graphene and soft materials in two different modes: in the across mode, heat enters graphene from one side of its basal plane and leaves through the other side; in the non-across mode, heat enters or leaves a graphene simultaneously from both sides of its basal plane. We show that, as the density of vacancy defects in graphene increases from 0 to 8%, the conductance of the interfacial thermal transport in the across mode increases from 160.4 16 to 207.8 11 MW/m2K, while that in the non-across mode increases from 7.2 0.1 to 17.8 0.6 MW/m2K. The molecular mechanisms for these variations of thermal conductance are clarified by using the phonon density of states and structural characteristics of defected graphenes. On the basis of these results and effective medium theory, we show that it is possible to enhance the effective thermal conductivity of thermal nanocomposites by tuning the density of vacancy defects in graphene despite the fact that graphene s thermal conductivity always decreases as vacancy defects are introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis and characterization thin films of conductive polymer (PANI) for optoelectronic device application

In this work we report preparation and investigation of structural and optical properties of polyaniline conducting polymer. By using sol-gel in spin coating technique to synthesize thin films of conducting polymer polyaniline (PANI). Conducting polymer polyaniline was synthesized by the chemical oxidative polymerization of aniline monomers. The thin films were characterized by technique: Hall effect, High Resolution X-ray diffraction (HR-XRD), Fourier transform infrared (FTIR) spectroscopy, Field emission scanning electron microscopy (FE-SEM), and UV-vis spectroscopy. Polyaniline conductive polymer exhibit amorphous nature as confirmed by HR-XRD. The presence of characteristic bonds of polyaniline was observed from FTIR spectroscopy technique. Electrical and optical properties revealed that (p-type) conductivity PANI with room temperature, the conductivity was 6.289×10{sup −5} (Ω.cm){sup −1}, with tow of absorption peak at 426,805 nm has been attributed due to quantized size of polyaniline conducting polymer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations

We report results on the lattice thermal conductivities of tungsten single crystals containing nanoscale-sized pores or voids and helium (He) nanobubbles as a function of void/bubble size and gas pressure in the He bubbles based on molecular-dynamics simulations. For reference, we calculated lattice thermal conductivities of perfect tungsten single crystals along different crystallographic directions at room temperature and found them to be about 10% of the overall thermal conductivity of tungsten with a weak dependence on the heat flux direction. The presence of nanoscale voids in the crystal causes a significant reduction in its lattice thermal conductivity, which decreases with increasing void size. Filling the voids with He to form He nanobubbles and increasing the bubble pressure leads to further significant reduction of the tungsten lattice thermal conductivity, down to ~20% of that of the perfect crystal. The anisotropy in heat conduction remains weak for tungsten single crystals containing nanoscale-sized voids and He nanobubbles throughout the pressure range examined. Analysis of the pressure and atomic displacement fields in the crystalline region that surrounds the He nanobubbles reveals that the significant reduction of tungsten lattice thermal conductivity in this region is due to phonon scattering from the nanobubbles, as well as lattice deformation around the nanobubbles and formation of lattice imperfections at higher bubble pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effect of surface functional groups on MXene conductivity

In this work, we report the in-plane electron transport in the MXenes (i.e., within the MXene layers) as a function of composition using the density-functional tight-binding method, in conjunction with the non-equilibrium Green’s functions technique. Our study reveals that all MXene compositions have a linear relationship between current and voltage at lower potentials, indicating their metallic character. However, the magnitude of the current at a given voltage (conductivity) has different trends among different compositions. For example, MXenes without any surface terminations (Ti 3 C 2 ) exhibit higher conductivity compared to MXenes with surface functionalization. Among the MXenes with –O and –OH termination, those with –O surface termination have lower conductivity than the ones with –OH surface terminations. Interestingly, conductivity changes with the ratio of –O and –OH on the MXene surface. Our calculated I–V curves and their conductivities correlate well with transmission functions and the electronic density of states around the Fermi level. The surface composition-dependent conductivity of the MXenes provides a path to tune the in-plane conductivity for enhanced pseudocapacitive performance.

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

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗
DOE OSTI2026

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗
DOE OSTI2019

Hall viscosity and nonlocal conductivity of gapped graphene

We calculate the Hall viscosity and the nonlocal (i.e., dependent on wave vector q) Hall conductivity of “gapped graphene” (a nontopological insulator with two valleys) in the presence of a strong perpendicular magnetic field. Using the linear-response theory at zero temperature within the Dirac approximation for the Landau levels, we present analytical expressions for both valley and total Hall viscosities and conductivity up to q 2 at all frequencies. Although the final formulas for total Hall viscosity and conductivity are similar to the ones previously obtained for gapless graphene, the derivation reveals a significant difference between the two systems. First of all, both the Hall viscosity and the Hall conductivity vanish when the Fermi level lies in the gap that separates the lowest Landau level in the conduction band from the highest Landau level in the valence band. It is only when the Fermi level is not in the gap that the familiar formulas of gapless graphene are recovered. Second, in the case of gapped graphene, it is not possible (at least, within our present approach) to define a single-valley Hall viscosity: this quantity diverges with a strength proportional to the magnitude of the gap. It is only when both valleys are included that the diverging terms, having opposite signs in the two valleys, cancel out, and the familiar result is recovered. In contrast to this, the nonlocal Hall conductivity is finite in each valley. These results indicate that the Hoyos-Son formula [Phys. Rev. Lett. 108, 066805 (2012)] connecting the Hall viscosity to the coefficient of q 2 in the small-q expansion of the q-dependent Hall conductivity cannot be applied to each valley, but only to the system as a whole. As a result, the problem of defining a “valley Hall viscosity” remains open.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles

Using first principles, we calculate the lattice thermal conductivity of Bi, Sb, and Bi-Sb alloys, which are of great importance for thermoelectric and thermomagnetic cooling applications. Our calculation reveals that the ninth-neighbor harmonic and anharmonic force constants are significant; accordingly, they largely affect the lattice thermal conductivity. Several features of the thermal transport in these materials are studied: (1) the relative contributions from phonons and electrons to the total thermal conductivity as a function of temperature are estimated by comparing the calculated lattice thermal conductivity to the measured total thermal conductivity, (2) the anisotropy of the lattice thermal conductivity is calculated and compared to that of the electronic contribution in Bi, and (3) the phonon mean free path distributions, which are useful for developing nanostructures to reduce the lattice thermal conductivity, are calculated. In conclusion, the phonon mean free paths are found to range from 10 to 100 nm for Bi at 100 K.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Transition from gas-kinetic to minimal metal-type conductivity in a supercritical fluid of metal vapor

We have proposed a peculiar model of the plasma of dense metal vapors, containing atoms embedded into the electron jelly, as well as free (thermally ionized) electrons and ions. The main feature of the model is the presence of the electron jelly existing at any density of the atomic component. The number of electrons in the jelly increases under compression. The process of its formation can be called the “cold” ionization, or pressure ionization. The composition of the gas–plasma mixture, including the concentration of atoms and electrons in the jelly, as well as the concentration of free thermally ionized electrons and ions, has been calculated. The conductivity of dense vapors is determined by the sum of the conductivities of thermal electrons (which is calculated using the Frost formula) and jelly electrons (which is calculated by the Regel–Ioffe formula for the minimal metal-type conductivity). The concentration of thermal electrons decreases and the concentration of jelly electrons increases upon compression of the vapor. Accordingly, the conductivity varies from the conductivity of thermal electrons to the conductivity of jelly electrons, continuously passing through the minimum. The calculated values of the conductivity of supercritical metal vapors are in satisfactory agreement with experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Negative differential conductivity in liquid aluminum from real-time quantum simulations

The conduction of electricity in materials is usually described by Ohm’s law, which is a first order approximation to a more complex and non-linear behavior. It is well known that in some semiconductors, the conductivity, the constant that relates voltage and current, changes for high enough currents. In this work we predict for the first time that a metal, liquid aluminum, exhibits negative-differential conductivity, a non-linear effect where the current decreases as the applied voltage is increased. We observe this change in the conductivity for very high current densities of the order of 10 12 - 10 13 A/cm 2 . Our predictions are based on a computational approach that can atomistically model, for the first time, non-linear effects in the conductivity from first principles by following in real-time the quantum dynamics of the electrons. From our simulations, we find that the change in the non-linear conductivity emerges from a competition between the currentinduced accumulation of charge around the nuclei, which increases the scattering of the conduction electrons, and a decreasing ion-scattering cross-section at high currents. Our results illustrate how normal matter behaves under extreme fields that will become available from free electron lasers and other future experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Relationship between Anisotropy in Soil Hydraulic Conductivity and Saturation

Anisotropy in unsaturated hydraulic conductivity is saturation-dependent. Accurate characterization of soil anisotropy is very important in simulating flow and contaminant (e.g., radioactive nuclides in Hanford) transport. A recently developed tensorial connectivity-tortuosity (TCT) concept describes the hydraulic conductivity tensor of the unsaturated anisotropic soils as the product of a scalar variable, the symmetric connectivity tortuosity tensor, and the hydraulic conductivity tensor at saturation. In this study, the TCT model is used to quantify soil anisotropy in unsaturated hydraulic conductivity. The TCT model can describe different types of soil anisotropy; e.g., the anisotropy coefficient, C, can be monotonically increase or decrease with saturation and can vary from greater than unity to less than unity and vice versa. Soil anisotropy is independent of soil water retention properties and can be characterized by the ratio of the saturated hydraulic conductivities and the difference of the tortuosity-connectivity coefficients in two directions. ln(C) is linearly proportional to ln(Se) with Se being the effective saturation. The log-linear relationship between C and Se allows the saturation-dependent anisotropy to be determined using linear regression with the measurements of the directional hydraulic conductivities at a minimum of two water content levels, of which one may be at full saturation. The model was tested using measurements of directional hydraulic conductivities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗