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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

“Glass-like” thermal conductivity gradually induced in thermoelectric Sr{sub 8}Ga{sub 16}Ge{sub 30} clathrate by off-centered guest atoms

The origin of the “glass-like” plateau in thermal conductivity of inorganic type I clathrates has been debated for more than a decade. Here, it is demonstrated that the low temperature thermal conductivity of Sr{sub 8}Ga{sub 16}Ge{sub 30} can be controlled by the synthesis method: A flux-grown sample has a “glass-like” plateau in thermal conductivity at low temperature, while a zone-melted sample instead has a crystalline peak. A combination of flux-growth and zone-melting produces an intermediate thermal conductivity. In a comprehensive study of three single crystal samples, it is shown by neutron diffraction that the transition from crystalline peak to “glass-like” plateau is related to an increase in Sr guest atom off-centering distance from 0.24 Å to 0.43 Å. By modifying ab initio calculated force constants for the guest atom to an isotropic model, we reproduce both measured heat capacity and inelastic neutron scattering data. The transition from peak to plateau in the thermal conductivity can be modeled by a combined increase of Rayleigh and disorder scattering. Measurement of heat capacity refutes simple models for tunneling of Sr between off-center sites. Furthermore, the electronic properties of the same samples are characterized by Hall carrier density, Seebeck coefficient, and resistivity. The present comprehensive analysis excludes tunneling and charge carrier scattering as dominant contributors to the “glass-like” plateau. The increased guest atom off-centering distance controlled by synthesis provides a possible microscopic mechanism for reducing the low temperature thermal conductivity of clathrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Decoupling ion conductivity and fluid permeation through optimizing hydrophilic channel morphology

Approaches to improve membrane ion conductivity usually leads to higher degree of swelling, more serious fuel cross-over and often sacrificed membrane mechanical strength. Preserving all three main membrane properties is a tough challenge in searching high ion conducting fuel cell membrane. The long standing dilemma is resolved by decoupling ion conduction and fluid permeation property by creating optimized channel morphology using external electric field poling. Success of this approach is demonstrated in the proton conducting membrane composed of poly(ether sulfones) (PES) and sulfonated poly(ether ether ketone) (sPEEK, degree of sulfonation=50%) composites prepared under electric field poling condition. The external field enhanced the aromatic chain ordering from both sPEEK and PES and improved the miscibility. This induced interaction is conducive to the formation of more densely packed amorphous domains that eventually leads to preferentially ordered hydrophilic proton conducting channels having a average dimension (3 nm) smaller than that in generic sPEEK or Nafion. The narrower but more ordered channel displayed much lower methanol permeability (3.17×10{sup −7} cm{sup 2}/s), and lower swelling ratio (31.20%), while the conductivity (~10{sup −1} S/cm) is higher than that of Nafion, or sPEEK at higher (64%) degree of sulfonation. The composite is chemically stable and highly durable with improved membrane mechanical strength. Nearly 50% increase of DMFC power output is observed using this membrane, and the best power density is recorded at 155 mA/cm{sup 2} (80 °C, 1M Methanol).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Experimental evaluation of electrical conductivity imaging of anisotropic brain tissues using a combination of diffusion tensor imaging and magnetic resonance electrical impedance tomography

Anisotropy of biological tissues is a low-frequency phenomenon that is associated with the function and structure of cell membranes. Imaging of anisotropic conductivity has potential for the analysis of interactions between electromagnetic fields and biological systems, such as the prediction of current pathways in electrical stimulation therapy. To improve application to the clinical environment, precise approaches are required to understand the exact responses inside the human body subjected to the stimulated currents. In this study, we experimentally evaluate the anisotropic conductivity tensor distribution of canine brain tissues, using a recently developed diffusion tensor-magnetic resonance electrical impedance tomography method. At low frequency, electrical conductivity of the biological tissues can be expressed as a product of the mobility and concentration of ions in the extracellular space. From diffusion tensor images of the brain, we can obtain directional information on diffusive movements of water molecules, which correspond to the mobility of ions. The position dependent scale factor, which provides information on ion concentration, was successfully calculated from the magnetic flux density, to obtain the equivalent conductivity tensor. By combining the information from both techniques, we can finally reconstruct the anisotropic conductivity tensor images of brain tissues. The reconstructed conductivity images better demonstrate the enhanced signal intensity in strongly anisotropic brain regions, compared with those resulting from previous methods using a global scale factor.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Thermal conductivity of rutile germanium dioxide

Power electronics seek to improve power conversion of devices by utilizing materials with a wide bandgap, high carrier mobility, and high thermal conductivity. Due to its wide bandgap of 4.5 eV, b-Ga 2 O 3 has received much attention for high-voltage electronic device research. However, it suffers from inefficient thermal conduction that originates from its low-symmetry crystal structure. Rutile germanium oxide (r-GeO 2 ) has been identified as an alternative ultra-wide-bandgap (4.68 eV) semiconductor with predicted high electron mobility and ambipolar dopability; however, its thermal conductivity is unknown. Here, we characterize the thermal conductivity of r-GeO 2 as a function of temperature by first-principles calculations, experimental synthesis, and thermal characterization. The calculations predict an anisotropic phonon-limited thermal conductivity for r-GeO 2 of 37W m –1 K –1 along the a direction and 58W m –1 K –1 along the c direction at 300K where the phonon-limited thermal conductivity predominantly occurs via the acoustic modes. Experimentally, we measured the value of 51W m –1 K –1 at 300K for hot-pressed, polycrystalline r-GeO2 pellets. The measured value is close to our directionally averaged theoretical value, and the temperature dependence of ~1/T is also consistent with our theory prediction, indicating that thermal transport in our r-GeO 2 samples at room temperature and above is governed by phonon scattering. Furthermore, our results reveal that high-symmetry UWBG materials, such as r-GeO 2 , may be the key to efficient power electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measuring the thermal conductivity of hydrogels with a bidirectional 3w method

Hydrogels are soft, water-absorbing polymer materials with diverse applications in biomedicine and agriculture. Recently, hydrogels have been proposed to encapsulate water-soluble phase change materials which store energy in their latent heat of solidification. In these applications, the thermal conductivity of these materials affects their performance. Few methods exist for measuring the thermal conductivity of small quantities of hydrogels. Here, we describe an implementation of the bidirectional 3w technique to measure the thermal conductivity of hydrogels with particular attention to their moisture content. Our implementation of the technique can probe sample volumes as little as ~20 mL and yields the thermal conductivity without requiring fitting of additional thermal parameters. We numerically simulate 3w sensor designs with frequency-domain 3-D models to quantify and reduce errors introduced by the choice of substrate and insulation layer thickness. Frequencies in the ~1−20 Hz range yield less error for the materials considered here. We verify our setup with measurements on water and report values for polyacrylamide and poly(2-acrylamido-2-methylpropane sulfonic acid) (PAMPS) hydrogels. Our swollen hydrogels exhibited thermal conductivities nearly equivalent to water, 0.6 W m-1 K-1, and we estimate thermal conductivities of 0.43 and 0.42 W m-1 K-1 for neat polyacrylamide and PAMPS, respectively. Finally, we estimate an error of ±7%, consistent with other 3ω methods, with the largest error coming from the sensor calibration. We find our implementation of the bidirectional 3w method gives reasonable results and can be employed for prototyping soft materials relevant for thermal storage.

3-omega, thermal conductivity, hydrogel, moisture ↗
DOE OSTI2017

Ultralow thermal conductivity in all-inorganic halide perovskites

Significance Discovery of materials with low thermal conductivity in simple, fully dense, and single-crystalline solids has proven extremely challenging. This paper reports the discovery of ultralow thermal conductivity (∼0.4 W⋅m −1 ⋅K −1 ) in single-crystalline, all-inorganic halide perovskite nanowires, which is comparable to their amorphous limit value. We attribute ultralow thermal conductivity to a cluster rattling mechanism, based on strong phonon–phonon scattering via the coexistence of collective motions involving various atom groups. These results call attention to the vital thermal transport processes and thermal management strategies for applications with all-inorganic halide perovskites. Further, CsSnI 3 shows a rare combination of ultralow thermal conductivity and high electrical conductivity, so it can be a promising material for unique applications as an electrically conductive thermal insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of iron on the lattice thermal conductivity of Earth’s deep mantle and implications for mantle dynamics

We discuss how iron may critically influence the physical properties and thermochemical structures of Earth’s lower mantle. Its effects on thermal conductivity, with possible consequences on heat transfer and mantle dynamics, however, remain largely unknown. We measured the lattice thermal conductivity of lower-mantle ferropericlase to 120 GPa using the ultrafast optical pump-probe technique in a diamond anvil cell. The thermal conductivity of ferropericlase with 56% iron significantly drops by a factor of 1.8 across the spin transition around 53 GPa, while that with 8–10% iron increases monotonically with pressure, causing an enhanced iron substitution effect in the low-spin state. Combined with bridgmanite data, modeling of our results provides a self-consistent radial profile of lower-mantle thermal conductivity, which is dominated by pressure, temperature, and iron effects, and shows a twofold increase from top to bottom of the lower mantle. Such increase in thermal conductivity may delay the cooling of the core, while its decrease with iron content may enhance the dynamics of large low shear-wave velocity provinces. Our findings further show that, if hot and strongly enriched in iron, the seismic ultralow velocity zones have exceptionally low conductivity, thus delaying their cooling.

58 GEOSCIENCES↗
DOE OSTI2017

3-D decoupled inversion of complex conductivity data in the real number domain

Complex conductivity inversion, aslo called spectral induced polarization inversion, involves estimating the frequency dependent complex electrical conductivity distribution of the subsurface. The superior diagnostic capabilities provided by complex conductivity spectra have driven advancements in mechanistic understanding of complex conductivity as well as modelling and inversion appraoches over the past several decades. In this work, we demonstrate the theory and application for an approach to three-dimensional modeling and inversion of complex conductivity data in the real number domain. Beginning from first principles, we demonstrate how the equations for the real and imaginary components of the complex potential may be decoupled. This leads to a description of the real and imaginary source current terms, and a corresponding assessment of error arising from an assumption necessary complete the decoupled modeling. We show that for most earth materials, which exhibit relatively small phases (e.g. less than 0.2 radians) in complex conductivity, these errors become insignificant. For higher phase materials, the errors may be quantified and corrected through an iterative procedure. We demonstrate the accuracy of numerical forward solutions by direct comparison to corresponding analytic solutions. We demonstrate the inversion using both synthetic and field examples with data collected over a waste infiltration trench, at frequencies ranging from 0.5 to 7.5 Hz. In addition to insight provided by the decoupled equations, we see three primary advantages of the decoupled inversion in comparison to fully coupled inversion in complex number domain. First, memory requirements are reduced by a factor of two because it is unnecessary to simultaneously store both the real and complex components and associated Jacobian matrices. Second, data noise is specified separately for the real and imaginary components of potential (or magnitude and phase), which removes the ambiguity in data misfit residuals that exists in the complex number domain, thereby enabling the inversion to appropriately fit the data. Final, except for the source current terms, the modeling and inversion algorithms are equivalent to the direct current electrical resistivity tomography counterpart. In conclusion, this enables direct application of advancements and approaches developed originally for electrical resistivity tomography.

58 GEOSCIENCES↗
DOE OSTI2018

Li-ion battery material under high pressure: amorphization and enhanced conductivity of Li 4 Ti 5 O 12

Lithium titanium oxide (Li 4 Ti 5 O 12 , LTO), a 'zero-strain' anode material for lithium-ion batteries, exhibits excellent cycling performance. However, its poor conductivity highly limits its applications. Here, the structural stability and conductivity of LTO were studied using in situ high-pressure measurements and first-principles calculations. LTO underwent a pressure-induced amorphization (PIA) at 26.9 GPa. The impedance spectroscopy revealed that the conductivity of LTO improved significantly after amorphization and that the conductivity of decompressed amorphous LTO increased by an order of magnitude compared with its starting phase. Furthermore, our calculations demonstrated that the different compressibility of the LiO 6 and TiO 6 octahedra in the structure was crucial for the PIA. The amorphous phase promotes Li + diffusion and enhances its ionic conductivity by providing defects for ion migration. Our results not only provide an insight into the pressure depended structural properties of a spinel-like material, but also facilitate exploration of the interplay between PIA and conductivity.

25 ENERGY STORAGE↗
DOE OSTI2020

Dominant effect of anharmonicity on the equation of state and thermal conductivity of MgO under extreme conditions

Understanding heat transfer in the earth mantle region is of great scientific interest but highly challenging due to dissimilar conditions from our daily lives. Thermal conductivity of highly pressured and thermally activated materials can be completely different from that at ambient condition. In this study we calculate the equation of state and thermal conductivity of cubic crystalline MgO, a major component of the mantle, in such an environment. It is shown that the material properties are not accurately captured unless rigorous treatment of anharmonicity of phonon vibrational motion is explicitly applied. To predict renormalized phonon dispersion relations, interatomic force constants of high-order expansion are required, especially at elevated temperature. The anharmonicity plays an increasingly substantial role for regulating volume expansion as temperature rises, because the Gibbs free energy of MgO considerably deviates from what was predicted by the quasiharmonic approximation. We find that the lattice thermal conductivity of MgO and the heat transfer of the earth's mantle are reliably estimated only when both the temperature-dependent renormalization of phonon frequencies and four-phonon scattering effects are taken into consideration. We map the characteristics at Geotherm into contour diagrams in which equilibrium volumes and the thermal conductivities are described as functions of temperature and pressure. Furthermore, the thermal conductivity values of MgO in this study are smaller than those in previous theoretical studies due to the additional incorporation of four-phonon scatterings in the calculations. Specifically, deviation between the values in previous studies and in this study becomes larger as thermodynamic variables reach those near the core-mantle boundary. For instance, thermal conductivities of 52.15 and 23.67 Wm -1 K -1 are estimated at ambient and extreme conditions (T = 4000K and P = 135 GPa), respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal Hall conductivity of electron-doped cuprates

Measurements of the thermal Hall conductivity in hole-doped cuprates have shown that phonons acquire chirality in a magnetic field both in the pseudogap phase and in the Mott insulator state. The microscopic mechanism at play is still unclear. A number of theoretical proposals are being considered including skew scattering of phonons by various defects, the coupling of phonons to spins, and a state of loop-current order with the appropriate symmetries, but more experimental information is required to constrain theoretical scenarios. Here we present our study of the thermal Hall conductivity κ xy in the electron-doped cuprates Nd 2–x Ce x CuO 4 and Pr 2–x Ce x CuO 4 for dopings across the phase diagram, from x = 0 in the insulating antiferromagnetic phase up to x = 0.17 in the metallic phase above optimal doping. We observe a large negative thermal Hall conductivity at all dopings in both materials. Since heat conduction perpendicular to the CuO 2 planes is dominated by phonons, the large thermal Hall conductivity we observe in electron-doped cuprates for a heat current in that direction must also be due to phonons, as in hole-doped cuprates. However, the degree of chirality, measured as the ratio |κ xy /κ xx | where κ xx is the longitudinal thermal conductivity, is much larger in the electron-doped cuprates. Here, we discuss various factors that may be involved in the mechanism that confers chirality to phonons in cuprates, including short-range spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities

Fundamental theories predict that reductions in thermal conductivity from point and extended defects can arise due to phonon scattering with localized strain fields. In this paper, to experimentally determine how these strain fields impact phonon scattering mechanisms, we employ ion irradiation as a controlled means of introducing strain and assorted defects into the lattice. In particular, we observe the reduction in thermal conductivity of intrinsic natural silicon after self-irradiation with two different silicon isotopes, $^{28}\mathrm{Si}^{+}$ and $^{29}\mathrm{Si}^{+}$. Irradiating with an isotope with a nearly identical atomic mass as the majority of the host lattice produces a damage profile lacking mass impurities and allows us to assess the role of phonon scattering with local strain fields on the thermal conductivity. Our results demonstrate that point defects will decrease the thermal conductivity more so than spatially extended defect structures assuming the same volumetric defect concentrations due to the larger strain per defect that arises in spatially separated point defects. Finally, with thermal conductivity models using density functional theory, we show that for a given defect concentration, the type of defect (i.e., point vs extended) plays a negligible role in reducing the thermal conductivity compared to the strain per defect in a given volume.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interface-independent sound speed and thermal conductivity of atomic-layer-deposition-grown amorphous AlN / Al 2 O 3 multilayers with varying oxygen composition

Dielectric amorphous multilayers (AMLs) play a critical role in a wide array of technologies such as optical coatings, nanoelectronics, energy harvesting, and recovery devices. However, despite their wide applications, a robust understanding of the effect of the interplay between chemical and structural disorder on the thermal properties of AMLs is still lacking. Therefore, in this paper, we experimentally and numerically investigate the effects of composition and interface density on the sound speed and thermal conductivity of a series of amorphous aluminum nitride and aluminum oxide multilayers grown via plasma-enhanced atomic layer deposition. To systematically change the composition, the oxygen content of the AMLs is proportionally varied with interface density during growth. We find that the longitudinal sound speed of these AMLs is dictated by the oxygen content instead of the number of interfaces. The thermal conductivity, in contrast, is dictated by both interface density and oxygen content. The interfaces act to decrease the thermal conductivity, whereas the oxygen content increases the thermal conductivity. Due to the competing influence of the interfaces and oxygen content, the thermal conductivity of the AMLs remains nearly constant as a function of interface density. Furthermore, our study provides crucial insights into the effect of the interplay of composition and interfaces on the sound speed and thermal conductivity of AMLs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal conductivity of nitride films of Ti, Cr, and W deposited by reactive magnetron sputtering

Nitride films of Ti, Cr, and W were deposited using reactive magnetron sputtering from metal targets in argon and nitrogen plasma. TiN films with (200) orientation were achieved on silicon (100) at the substrate temperature of 500 and 600 °C. The films were polycrystalline at lower temperature. An amorphous interface layer was observed between the TiN film and Si wafer deposited at 600 °C. TiN film deposited at 600 °C showed the nitrogen to Ti ratio to be near unity, but films deposited at lower temperature were nitrogen deficient. CrN film with (200) orientation and good stoichiometry was achieved at 600 °C on Si(111) wafer but the film deposited at 500 °C showed cubic CrN and hexagonal Cr{sub 2}N phases with smaller grain size and amorphous back ground in the x-ray diffraction pattern. An amorphous interface layer was not observed in the cubic CrN film on Si(111) deposited at 600 °C. Nitride film of tungsten deposited at 600 °C on Si(100) wafer was nitrogen deficient, contained both cubic W{sub 2}N and hexagonal WN phases with smaller grain size. Nitride films of tungsten deposited at 500 °C were nonstoichiometric and contained cubic W{sub 2}N and unreacted W phases. There was no amorphous phase formed along the interface for the tungsten nitride film deposited at 600 °C on the Si wafer. Thermal conductivity and interface thermal conductance of all the nitride films of Ti, Cr, and W were determined by transient thermoreflectance technique. The thermal conductivity of the films as function of deposition temperature, microstructure, nitrogen stoichiometry and amorphous interaction layer at the interface was determined. Tungsten nitride film containing both cubic and hexagonal phases was found to exhibit much higher thermal conductivity and interface thermal conductance. The amorphous interface layer was found to reduce effective thermal conductivity of TiN and CrN films.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of intermetallic compounds on the thermal conductivity of Ti-Cu composites

Ti films were deposited by magnetron sputtering on polycrystalline Cu substrates. The samples were annealed at different temperatures and characterized by x-ray diffraction for phase identification, scanning electron microscopy, and energy dispersive spectrometry for microstructure and composition and transient thermoreflectance for thermal conductivity and interface thermal conductance. The results showed that the diffused layer of Ti in Cu contained intermetallic compounds and solid solution of Ti in Cu. The thermal conductivity of the diffused layer is reduced, and the thickness increased for higher annealing temperature. The interface thermal conductance also decreased for higher temperature of annealing. A stable Cu{sub 4}Ti phase was formed after annealing at 725 °C with thermal conductivity of 10 W m{sup −1} K{sup −1}. The interface thermal conductance between the intermetallic compound and the solid solution of Ti in Cu also was reduced to 30 MW m{sup −2} K{sup −1}. The effective thermal resistance of the diffused layer and the interface was found to increase for higher annealing temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phonon focusing and temperature dependences of thermal conductivity of silicon nanofilms

The effect of phonon focusing on the anisotropy and temperature dependences of the thermal conductivities of silicon nanofilms is analyzed using the three-mode Callaway model. The orientations of the film planes and the directions of the heat flux for maximal or minimal heat removal from silicon chip elements at low temperatures, as well as at room temperature, are determined. It is shown that in the case of diffuse reflection of phonons from the boundaries, the plane with the (100) orientation exhibits the lowest scattering ability (and the highest thermal conductivity), while the plane with the (111) orientation is characterized by the highest scattering ability (and the lowest thermal conductivity). The thermal conductivity of wide films is determined to a considerable extent by the orientation of the film plane, while for nanowires with a square cross section, the thermal conductivity is mainly determined by the direction of the heat flux. The effect of elastic energy anisotropy on the dependences of the thermal conductivity on the geometrical parameters of films is analyzed. The temperatures of transition from boundary scattering to bulk relaxation mechanisms are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Conductivity of metal vapors at the critical point

The conductivity of metal vapors at the critical point and near it has been considered. The liquid-metal conductivity originates in this region. The thermodynamic parameters of the critical point, the density of conduction electrons, and the conductivities of various metal vapors have been calculated within the unified approach. It has been proposed to consider the conductivity at the critical point—critical conductivity—as the fourth critical parameter in addition to the density, temperature, and pressure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗