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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Effect of the microstructure on the thermoelectric properties of polycrystalline lanthanum chalcogenides

Small amounts of second phase materials can have important effects on the thermoelectric properties of polycrystalline gamma-La(3-x)X4 (X-S, Te; X in the range of 0 to 1/3). Microscopic examination by SEM of hot pressed La(3-x)Te4 samples has revealed from 1-5 vol. pct of La2O2Te, an amount which is not detected by X-ray powder diffraction measurements. This amount of La2O2Te resulting from oxygen contamination can reduce the concentration of electrons by as much as 10 to 75 percent below the electron concentration calculated for single phase La(3-x)Te4 in the composition range of greatest interest. Small amounts of second phase materials can also lower the lattice thermal conductivity by scattering low frequency phonons. These results indicate that microstructural effects should be considered when electrical and thermal properties of polycrystalline materials are analyzed.

Lockwood, A.↗
NASA NTRS1994

CoSb(sub 3)-IrSb(sub 3)Solid Solutions: Preparations and Characterization

The binary antimonide compounds of the skutterudite family have a good potential for thermoelectric applications as recent results at JPL have shown. However, the room temperature thermal conductivity of these materials is about 10 Wm(sup -1)K(sup -1) with an 80 % contribution from the lattice. To achieve maximum ZT values, the lattice thermal conductivity needs to be lowered. Because the lattice thermal conductivity of solid solutions can substantially decrease due to the addition of point defect phonon scattering (all state-of-the-art thermoelectric materials are solid solutions), a study of the formation of solid solutions between the antimonide skutterudite compounds is of interest. The preparation and characterization of both p-type and n-type CoSb(sub 3)-IrSb(sub 3) solid solutions by several techniques is reviewed in this paper. Experimental results showed that solid solutions were successfully formed in a wide range of compositions. The changes in the thermoelectric properties indicated the influence of a strong point defect scattering, resulting in large decreases in Hall mobility and thermal conductivity. The potential for high ZT values in CoSb(sub 3)-IrSb(sub 3) solid solutions is discussed.

mobility↗
NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗
NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios M. Alvertis↗
NASA NTRS1984

High-temperature thermoelectric energy converstion. I - Theory

The high-temperature thermoelectric energy-conversion theory is examined. It is shown that semiconductors are the logical choices for high-figure of merit-value materials, but the requirements for optimization differ depending on whether the material is classed as a broad-band or narrow-band semiconductor. Optimization is discussed as a function of temperature. Phonon scattering mechanisms are considered; and for the reduction of thermal conductivity, basic material guidelines are given. Although experimental results indicate that ZT (where Z is the figure of merit and T is the temperature) of about 1 represents an upper limit, there is in fact, no theoretical limitation. It is unlikely that the Z values will be significantly reduced by radiation transfer at temperatures lower than 2000 K. The current status of materials research is also considered. The rare-earth chalcogenides which behave as n-type semi-conductors and the boron-rich borides which exhibit hopping p-type conductivity behavior are the materials that show promise for high-temperature Z values. The reasons for low thermal conductivities in these materials is discussed.

Wood, C.↗
NASA NTRS2015

Analysis of Advanced Thermoelectric Materials and Their Functional Limits

The world's demand for energy is increasing dramatically, but the best energy conversion systems operate at approximately 30% efficiency. One way to decrease energy loss is in the recovery of waste heat using thermoelectric (TE) generators. A TE generator is device that generates electricity by exploiting heat flow across a thermal gradient. The efficiency of a TE material for power generation and cooling is determined by the dimensionless Figure of Merit (ZT): ZT = S(exp. 2)sigmaT/κ: where S is the Seebeck coefficient, sigma is the electrical conductivity, T is the absolute temperature, and κ is the thermal conductivity. The parameters are not physically independent, but intrinsically coupled since they are a function of the transport properties of electrons. Traditional research on TE materials has focused on synthesizing bulk semiconductor-type materials that have low thermal conductivity and high electrical conductivity affording ZT values of 1. The optimization of the σ/κ ratio is difficult to achieve using current material formats, as these material constants are complementary. Recent areas of research are focusing on using nanostructural artifacts that introduce specific dislocations and boundary conditions that scatter the phonons. This disrupts the physical link between thermal (phonon) and electrical (electron) transport. The result is that κ is decreased without decreasing σ. These material formats give ZT values of up to 2 which represent approximately 18% energy gain from waste heat recovery. The next challenge in developing the next generation of TE materials with superior performance is to tailor the interconnected thermoelectric physical parameters of the material system. In order to approach this problem, the fundamental physics of each parameter S, sigma, and κ need to be physically understood in their context of electron/phonon interaction for the construction of new high ZT thermoelectric devices. Is it possible to overcome the physical limit imposed by of the effect of phonon lattice oscillation and energetic electrons towards thermal conductivity? Is the Seebeck coefficient, based on the difference in voltage over temperature gradient ( deltaV/deltaT), an intrinsic parameter of each material? All these parameters were manipulated using nano-bridge and twin-lattice structural concepts at the NASA Langley Research Center. This talk will review the current trend of TE research to optimize the ZT and discuss about new approaches on increasing ZT within functional limits of each parameter.

Kim, Hyun Jung↗
NASA NTRS2010

Crystal Lattice Controlled SiGe Thermoelectric Materials with High Figure of Merit

Direct energy conversion between thermal and electrical energy, based on thermoelectric (TE) effect, has the potential to recover waste heat and convert it to provide clean electric power. The energy conversion efficiency is related to the thermoelectric figure of merit ZT expressed as ZT=S(exp 2)(sigma)T/Kappa, T is temperature, S is the Seebeck coefficient, sigma is conductance and Kappa is thermal conductivity. For a lower thermal conductivity Kappa and high power factor (S(exp 2)(sigma)), our current strategy is the development of rhombohedrally strained single crystalline SiGe materials that are highly [111]-oriented twinned. The development of a SiGe "twin lattice structure (TLS)" plays a key role in phonon scattering. The TLS increases the electrical conductivity and decreases thermal conductivity due to phonon scattering at stacking faults generated from the 60 X rotated primary twin structure. To develop high performance materials, the substrate temperature, chamber working pressure, and DC sputtering power are controlled for the aligned growth production of SiGe layer and TLS on a c-plane sapphire. Additionally, a new elevated temperature thermoelectric characterization system, that measures the thermal diffusivity and Seebeck effect nondestructively, was developed. The material properties were characterized at various temperatures and optimized process conditions were experimentally determined. The present paper encompasses the technical discussions toward the development of thermoelectric materials and the measurement techniques.

Kim, Hyun-Jung↗
NASA NTRS2011

Ultrasensitive Superconducting Transition Edge Sensors Based On Electron-Phonon Decoupling

We have successfully fabricated the superconducting transition edge sensor (TES), bolometer technology that centers on the use of electron-phonon decoupling (EPD) to thermally isolate the bolometer. Along with material characterization for large format antenna coupled bolometer arrays, we present the initial test results of bolometer based on EPD designed for THz detection. We have selected a design approach that separates the two functions of photon absorption and temperature measurement, allowing separate optimization of the performance of each element. We have integrated Molybdenum/Gold (Mo/Au) bilayer TES and ion assisted thermally evaporated (IAE) Bismuth (Bi) films as radiation absorber coupled to a low-loss microstripline from Niobium (Nb) ground plane to a twin-slot antenna structure. The thermal conductance and the time constant of these devices have been measured, and are consistent with our calculations. The device exhibits a single time constant at 0.1 K of approx.160 IlS, which is compatible with readout by a high-bandwidth single SQUID or a time domain SQUID multiplexer. The effects of thermal conductance and electrothermal feedback are major determinants of the time constant, but the electronic heat capacity also plays a major role. The NEP achieved in the device described above is 2.5x10(exp -17)W(gamma)Hz. Our plan is to demonstrate a reduction of the volume in the superconducting element to 5 microns x 5 microns in films of half the thickness at Tc = 60mK. By calculation, this new geometry corresponds to an NEP reduction of two orders of magnitude to 2.5x10(exp -19)W/(gamma)Hz, with a time constant of ~130/ls.

Jethava, Nikhil↗
NASA NTRS2004

Disordered Zinc in Zn4Sb3 with Phonon-Glass and Electron-Crystal Thermoelectric Properties

By converting waste heat into electricity, thermoelectric generators could be an important part of the solution to today's energy challenges. The compound Zn4Sb3 is one of the most efficient thermoelectric materials known. Its high efficiency results from an extraordinarily low thermal conductivity in conjunction with the electronic structure of a heavily doped semiconductor. Previous structural studies have been unable to explain this unusual combination of properties. Here, we show through a comprehensive structural analysis using single-crystal X-ray and powder-synchrotron-radiation diffraction methods, that both the electronic and thermal properties of Zn4Sb3 can be understood in terms of unique structural features that have been previously overlooked. The identification of Sb3- ions and Sb-2(4-) dimers reveals that Zn4Sb3 is a valence semiconductor with the ideal stoichiometry Zn13Sb10. In addition, the structure contains significant disorder, with zinc atoms distributed over multiple positions. The discovery of glass-like interstitial sites uncovers a highly effective mechanism for reducing thermal conductivity. Thus Zn4Sb3 is in many ways an ideal 'phonon glass, electron crystal' thermoelectric material.

phases↗
NASA NTRS2012

Equilibrium Limit of Boundary Scattering in Carbon Nanostructures: Molecular Dynamics Calculations of Thermal Transport

It is widely known that graphene and many of its derivative nanostructures have exceedingly high reported thermal conductivities (up to 4000 W/mK at 300 K). Such attractive thermal properties beg the use of these structures in practical devices; however, to implement these materials while preserving transport quality, the influence of structure on thermal conductivity should be thoroughly understood. For graphene nanostructures, having average phonon mean free paths on the order of one micron, a primary concern is how size influences the potential for heat conduction. To investigate this, we employ a novel technique to evaluate the lattice thermal conductivity from the Green-Kubo relations and equilibrium molecular dynamics in systems where phonon-boundary scattering dominates heat flow. Specifically, the thermal conductivities of graphene nanoribbons and carbon nanotubes are calculated in sizes up to 3 microns, and the relative influence of boundary scattering on thermal transport is determined to be dominant at sizes less than 1 micron, after which the thermal transport largely depends on the quality of the nanostructure interface. The method is also extended to carbon nanostructures (fullerenes) where phonon confinement, as opposed to boundary scattering, dominates, and general trends related to the influence of curvature on thermal transport in these materials are discussed.

Haskins, Justin↗
NASA NTRS1998

Optimal Choice of Material for HEB Superconducting Mixers

We demonstrate that a potential distinction in ultimate performance of phonon-cooled and diffusion-cooled HEB mixers is not due to the cooling mechanisms but rather due to the different properties of available superconductors.

phonon-cooled↗
NASA NTRS1991

A model for the high-temperature transport properties of heavily doped n-type silicon-germanium alloys

A model is presented for the high-temperature transport properties of large-grain-size, heavily doped n-type silicon-germanium alloys. Electron and phonon transport coefficients are calculated using standard Boltzmann equation expressions in the relaxation time approximation. Good agreement with experiment is found by considering acoustic phonon and ionized impurity scattering for electrons, and phonon-phonon, point defect, and electron-phonon scattering for phonons. The parameters describing electron transport in heavily doped and lightly doped materials are significantly different and suggest that most carriers in heavily doped materials are in a band formed largely from impurity states. The maximum dimensionless thermoelectric figure of merit for single-crystal, n-type Si(0.8)Ge(0.2) at 1300 K is estimated at ZT about 1.13 with an optimum carrier concentration of n about 2.9 x 10 to the 20th/cu cm.

Vining, Cronin B.↗
NASA NTRS1997

New Low Thermal Conductivity Materials for Thermoelectric Applications

A low lattice themal conductivity is one of the conditions required to achieve high thermoelectric figures of merit. Several low themal conductivity materials were identified and developed over the past few years at JPL, including filled skutterudites and Zn (sub 4) Sb (sub 3) - based materials.

Thermal Conductivity phonon scattering themoelectr↗
NASA NTRS2011

Thermoelectric Performance Enhancement by Surrounding Crystalline Semiconductors with Metallic Nanoparticles

Direct conversion of thermal energy to electricity by thermoelectric (TE) devices may play a key role in future energy production and utilization. However, relatively poor performance of current TE materials has slowed development of new energy conversion applications. Recent reports have shown that the dimensionless Figure of Merit, ZT, for TE devices can be increased beyond the state-of-the-art level by nanoscale structuring of materials to reduce their thermal conductivity. New morphologically designed TE materials have been fabricated at the NASA Langley Research Center, and their characterization is underway. These newly designed materials are based on semiconductor crystal grains whose surfaces are surrounded by metallic nanoparticles. The nanoscale particles are used to tailor the thermal and electrical conduction properties for TE applications by altering the phonon and electron transport pathways. A sample of bismuth telluride decorated with metallic nanoparticles showed less thermal conductivity and twice the electrical conductivity at room temperature as compared to pure Bi2Te3. Apparently, electrons cross easily between semiconductor crystal grains via the intervening metallic nanoparticle bridges, but phonons are scattered at the interfacing gaps. Hence, if the interfacing gap is larger than the mean free path of the phonon, thermal energy transmission from one grain to others is reduced. Here we describe the design and analysis of these new materials that offer substantial improvements in thermoelectric performance.

Kim, Hyun-Jung↗
NASA NTRS1982

Performing spectroscopic and specific heat studies of improper ferroelectrics

The results of infrared measurements on Ni-Br, Cu-Cl, and Fe-I boracite improper ferroelectrics and far infrared measurements of Ni-Br boracite are presented. The boracites have the general formula X3B7O3Y, where X = divalent metal and Y = halogen. They undergo a first order phase transition from a high temperature paraelectric phase with cubic symmetry to a ferroelectric phase with orthorhombic symmetry. The boracites are "improper ferroelectrics" since the spontaneous polarization is not the primary order parameter in the cubic-orthorhombic phase transition. Current understanding of these materials is that the primary order parameter is associated with a doubly degenerate zone-boundary phonon in the cubic phase. The degenerate critical modes become homogeneous and split into the A sub 1 and A sub 2 modes in the orthorhombic phase, doubling the volume of the primitive cell. An harmonic coupling between the softing A sub 1 and a low frequency A sub 1 optic mode induces a spontaneous polarization as a secondary effect in the ferroelectric phase. This secondary non-critical nature of the ferroelectric mode earns these materials the "improper" title and is responsible for their unique properties and high figure of merit in detector use.

Coleman, L. B.↗