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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

Significance It has been well known that the phonon drag effect—an extra electrical current induced by phonon heat flow via electron–phonon interaction—can lead to unusually high Seebeck coefficient at low temperatures. However, its use for improving thermoelectric performance has been controversial. Here, using first principles calculations we examine the phonon drag with detailed mode-specific contributions and reveal that even in heavily doped silicon at room temperature, phonon drag can still be significant, which challenges the previous belief that phonon drag vanishes in heavily doped samples. A phonon filter is designed to spectrally decouple the phonon drag from the heat conduction. Our simulation explores the coupled electron phonon transport and uncovers the possibility of optimizing the phonon drag for better thermoelectrics.

42 ENGINEERING↗
DOE OSTI2018

Electron mean-free-path filtering in Dirac material for improved thermoelectric performance

Recent advancements in thermoelectric materials have largely benefited from various approaches, including band engineering and defect optimization, among which the nanostructuring technique presents a promising way to improve the thermoelectric figure of merit ( zT ) by means of reducing the characteristic length of the nanostructure, which relies on the belief that phonons’ mean free paths (MFPs) are typically much longer than electrons’. Pushing the nanostructure sizes down to the length scale dictated by electron MFPs, however, has hitherto been overlooked as it inevitably sacrifices electrical conduction. Here we report through ab initio simulations that Dirac material can overcome this limitation. The monotonically decreasing trend of the electron MFP allows filtering of long-MFP electrons that are detrimental to the Seebeck coefficient, leading to a dramatically enhanced power factor. Using SnTe as a material platform, we uncover this MFP filtering effect as arising from its unique nonparabolic Dirac band dispersion. Room-temperature zT can be enhanced by nearly a factor of 3 if one designs nanostructures with grain sizes of ∼10 nm. Our work broadens the scope of the nanostructuring approach for improving the thermoelectric performance, especially for materials with topologically nontrivial electronic dynamics.

42 ENGINEERING↗
DOE OSTI2014

Hybrid inorganic–organic superlattice structures with atomic layer deposition/molecular layer deposition

A combination of the atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques is successfully employed to fabricate thin films incorporating superlattice structures that consist of single layers of organic molecules between thicker layers of ZnO. Diethyl zinc and water are used as precursors for the deposition of ZnO by ALD, while three different organic precursors are investigated for the MLD part: hydroquinone, 4-aminophenol and 4,4′-oxydianiline. The successful superlattice formation with all the organic precursors is verified through x-ray reflectivity studies. The effects of the interspersed organic layers/superlattice structure on the electrical and thermoelectric properties of ZnO are investigated through resistivity and Seebeck coefficient measurements at room temperature. The results suggest an increase in carrier concentration for small concentrations of organic layers, while higher concentrations seem to lead to rather large reductions in carrier concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Additive Manufacturing (AM) has opened new frontiers for the design of refractory high-entropy alloys (HEAs) for high-temperature applications. The thermal conductivity of the AM feedstock is among the most important thermo-physical properties that control the melting and solidification process. Despite its significance, there remains a notable gap in both computational and experimental research concerning the thermal conductivity of HEAs. Here, we use density functional theory (DFT) to systematically investigate the alloying effects on the transport properties of Ti-Cr-Mo-W-V-Nb-Ta RHEAs, including electrical and thermal conductivities and Seebeck coefficient. The relaxation time of charge carriers is a key underlying parameter determining thermal conductivity that is exceedingly challenging to predict from first principles alone, and we thus follow the approach by Mukherjee, Satsangi, and Singh [Chem Mater 32, 6507 (2022)] to optimize the relaxation time for RHEAs. Here we validated thermal conductivity predictions on elemental solids, binary and ternary alloys, and RHEAs and compared them against thermodynamic (CALPHAD) predictions and our experiments with good correlations. To understand observed trends in thermal conductivity, we assessed the phase stability, electronic structure, phonon, and intrinsic- and tensile strength of down-selected RHEAs. Our electronic structure and phonon results connect well with the observed compositional trends for thermal transport in RHEAs. Our DFT assessment and CALPHAD predictions provide a unique design guide for RHEAs with tailored thermal conductivity, a critical consideration for AM and thermal-management applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermoelectric Properties and Morphology of Si/SiC Thin-Film Multilayers Grown by Ion Beam Sputtering

Multilayers (MLs) of 31 bi-layers and a 10-nm layer thickness each of Si/SiC were deposited on silicon, quartz and mullite substrates using a high-speed, ion-beam sputter deposition process. The samples deposited on the silicon substrates were used for imaging purposes and structural verification as they did not allow for accurate electrical measurement of the material. The Seebeck coefficient and the electrical resistivity on the mullite and the quartz substrates were reported as a function of temperature and used to compare the film performance. The thermal conductivity measurement was performed for ML samples grown on Si, and an average value of the thermal conductivity was used to find the figure of merit, zT, for all samples tested. X-ray diffraction (XRD) spectra showed an amorphous nature of the thin films. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to study the film morphology and verify the nature of the crystallinity. The mobility of the multilayer films was measured to be only 0.039 to 1.0 cm 2 /Vs at room temperature. The samples were tested three times in the temperature range of 300 K to 900 K to document the changes in the films with temperature cycling. The highest Seebeck coefficient is measured for a Si/SiC multilayer system on quartz and mullite substrates and were observed at 870 K to be roughly -2600 μV/K due to a strain-induced redistribution of the states’ effect. The highest figure of merit, zT, calculated for the multilayers in this study was 0.08 at 870 K.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Gallium composition dependence of crystallographic and thermoelectric properties in polycrystalline type-I Ba{sub 8}Ga{sub x}Si{sub 46-x} (nominal x=14-18) clathrates prepared by combining arc melting and spark plasma sintering methods

The gallium composition dependence of crystallographic and thermoelectric properties in polycrystalline n-type Ba{sub 8}Ga{sub x}Si{sub 46-x} (nominal x=14-18) compounds with the type-I clathrate structure is presented. Samples were prepared by combining arc melting and spark plasma sintering methods. Powder x-ray diffraction, Rietveld analysis, scanning electron microscopy, and energy-dispersive x-ray spectroscopy show that the solubility limit of gallium in the type-I clathrate phase is close to x=15, which is slightly higher than that for a single crystal. The carrier concentration at room temperature decreases from 2 Multiplication-Sign 10{sup 21} cm{sup -3} to 4 Multiplication-Sign 10{sup 20} cm{sup -3} as the Ga content x increases. The Seebeck coefficient, the electrical conductivity, and the thermal conductivity vary systematically with the carrier concentration when the Ga content x varies. The effective mass (2.0m{sub 0}), the carrier mobility (10 cm{sup 2} V{sup -1} s{sup -1}), and the lattice thermal conductivity (1.1 W m{sup -1} K{sup -1}) are determined for the Ga content x=14.51. The dimensionless thermoelectric figure of merit ZT is about 0.55 at 900 K for the Ga content x=14.51. The calculation of ZT using the experimentally determined material parameters predicts ZT=0.8 (900 K) at the optimum carrier concentration of about 2 Multiplication-Sign 10{sup 20} cm{sup -3}. - Graphical abstract: The gallium composition dependence of crystallographic and thermoelectric properties is presented on polycrystalline n-type Ba{sub 8}Ga{sub x}Si{sub 46-x} with the type-I clathrate structure prepared by combining arc melting and spark plasma sintering methods. The thermoelectric figure of merit ZT reaches 0.55 at 900 K due to the increase in the Ga content (close to x=15), and a calculation predicts further improvement of ZT at the optimized carrier concentration. Highlights: Black-Right-Pointing-Pointer Crystallographic properties of Ba{sub 8}Ga{sub x}Si{sub 46-x} clathrates are characterized. Black-Right-Pointing-Pointer Arc melting and spark plasma sintering process enables increase of Ga content. Black-Right-Pointing-Pointer We elucidate the Ga composition dependence of thermoelectric properties. Black-Right-Pointing-Pointer Thermoelectric figure of merit ZT is improved due to the increased Ga content. Black-Right-Pointing-Pointer Calculation predicts a potential ZT=0.8 at 900 K at optimized carrier concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Thermal Cycling Effects on the Thermoelectric Properties of n-Type In, Ce based Skutterudite Compounds

N-type In-filled CoSb3 are known skutterudite compounds that have shown promising thermoelectric (TE) properties resulting in high dimensionless figure of merit values at elevated temperatures. Their use in various waste heat recovery applications will require that they survive and operate after exposure to harsh thermal cycling environments. This research focused on uncovering the thermal cycling effects on thermoelectric properties of n-type In0.2Co4Sb12 and In0.2Ce0.15Co4Sb12 skutterudite compositions as well as quantifying their temperature-dependent structural properties (elastic modulus, shear modulus, and Poisson's ratio). It was observed that the Seebeck coefficient and resistivity increased only slightly in the double-filled In,Ce skutterudite materials upon thermal cycling. In the In-filled skutterudites the Seebeck coefficient remained approximately the same on thermal cycling, while electrical resistivity increased significantly after thermal cycling. Results also show that thermal conductivity marginally decreases in the case of In-filled skutterudites, whereas the reduction is more pronounced in In, Ce-based skutterudite compounds. The possible reason for this kind of reduction can be attributed to grain pinning effects due to formation of nano inclusions. High temperature structural property measurements (i.e., Young's modulus and shear modulus) are also reported and the results show that these structural properties decrease slowly as temperature increases and the compounds are structurally stable after numerous thermal cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Substitution defect enhancing thermoelectric properties in CuInTe2

Highlights: • Pure phase of Cu1-xAgxInTe2 solid solutions is synthesized successfully via solid state reaction. • Solid solution is an effective way to lower lattice thermal conductivity. • A zT larger than 1.0 is obtained in CuInTe2 based compounds. - Abstract: Solid solution is an effective way to optimize thermoelectric performance because of the enhanced phonon scattering from point defect. In this article we describe the synthesis and discuss thermoelectric properties of Cu{sub 1-x}Ag{sub x}InTe{sub 2} solid solutions (x = 0, 0.05, 0.15, 0.30, 0.50). The effect of the substitution of Ag for Cu site on the microstructure and thermoelectric performance in CuInTe{sub 2} is investigated. The enlarged Seebeck coefficient coupled with reduced electrical conductivity is observed due to the diminished carrier concentration upon Ag substitution. Meanwhile, the lattice thermal conductivity is significantly depressed in solid solutions due to the strong phonon scattering. As a result, a zT value of 1.07 is achieved at 823 K with x = 0.05, which is a 90% improvement as compared with that of the pristine CuInTe{sub 2}. These results demonstrate a valid approach to improve the thermoelectric properties of the compounds in the same family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Enhancing the Conductivity and Thermoelectric Performance of Semicrystalline Conducting Polymers through Controlled Tie Chain Incorporation

Abstract Conjugated polymers are promising materials for thermoelectric applications, however, at present few effective and well‐understood strategies exist to further advance their thermoelectric performance. Here a new model system is reported for a better understanding of the key factors governing their thermoelectric properties: aligned, ribbon‐phase poly[2,5‐bis(3‐dodecylthiophen‐2‐yl)thieno[3,2‐b]thiophene] (PBTTT) doped by ion‐exchange doping. Using a range of microstructural and spectroscopic methods, the effect of controlled incorporation of tie‐chains between the crystalline domains is studied through blending of high and low molecular weight chains. The tie chains provide efficient transport pathways between crystalline domains and lead to significantly enhanced electrical conductivity of 4810 S cm −1 , which is not accompanied by a reduction in Seebeck coefficient or a large increase in thermal conductivity. Respectable power factors of 173 µW m −1 K −2 are demonstrated in this model system. The approach is generally applicable to a wide range of semicrystalline conjugated polymers and could provide an effective pathway for further enhancing their thermoelectric properties and overcome traditional trade‐offs in optimization of thermoelectric performance.

Chemistry↗
DOE OSTI2021

Effects of aluminum content on thermoelectric performance of Al x CoCrFeNi high-entropy alloys

Introducing a non-regular distribution in the mass and bonding by including distinctly different elements can reduce the phonon transport even within structurally well-ordered materials. These distributions are a quality of all high-entropy alloys (HEAs), however the inclusion of aluminum in Al x CoCrFeNi is particularly impactful due to the large mismatch in atomic mass with other components. The resultant low phonon conductivity is a requirement for high thermoelectric performance, motivating the investigation of the effects of Al content on phonon transport as well as other thermoelectric properties. This work examines the phonon and electron transport and thermoelectric conversion properties with various Al contents (0 ≤ x Al ≤ 2) in this Cantor alloy using first-principles calculations, molecular dynamics, and semi-classical Boltzmann transport theory. The calculated phonon density of states and thermoelectric properties present reasonable agreements with experiments, including neutron scattering. A large reduction of phonon conductivity (k L ) is observed even with low x Al s, which we attribute to effective phonon scatterings by the large mass mismatch. However, its temperature dependence is not significant, demonstrating a minor contribution of interphonon scattering. In contrast, electrical conductivity (σ) and Seebeck coefficient (S) increase with temperature at higher x Al s with body-centered cubic structures. Therefore, the thermoelectric figure of merit (ZT) of Al x CoCrFeNi HEAs is enhanced by increasing the Al content mainly due to the increase of the thermoelectric power factor (σS 2 ) at high temperatures, while at low temperatures the phonon-scattering enhancement by mass mismatch is also important.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermoelectric properties in the series Ti{sub 1-x}Ta{sub x}S{sub 2}

Polycrystalline samples in the series Ti{sub 1-x}Ta{sub x}S{sub 2} with x varying from 0 to 1 were prepared using solid-liquid-vapor reaction and spark plasma sintering. Rietveld refinements of X-ray diffraction data are consistent with the existence of a full solid solution for x ≤ 0.4. Transport measurements reveal that tantalum can act as electron donor when substituted in the Ti sites. As a consequence, the electrical resistivity and the absolute value of the Seebeck coefficient decrease with Ta content due to an increase in the carrier concentration. The lattice thermal conductivity being reduced due to mass fluctuation effect, the ZT values in Ti{sub 0.95}Ta{sub 0.05}S{sub 2} is slightly increased as compared to TiS{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Anomalous Hall effect in the trigonal Cr 5 Te 8 single crystal

We report here anomalous Hall effect (AHE) and transport properties of trigonal ${\mathrm{Cr}}_{5}{\mathrm{Te}}_{8}$ (tr-${\mathrm{Cr}}_{5}{\mathrm{Te}}_{8})$ single crystals. The electrical resistivity as well as the Seebeck coefficient show a clear kink at the paramagnetic-ferromagnetic transition of tr-${\mathrm{Cr}}_{5}{\mathrm{Te}}_{8}$, which is also confirmed by the heat capacity measurement. The scaling behavior between anomalous Hall resistivity ${{\rho}}_{xy}^{A}$ and longitudinal resistivity ${{\rho}}_{xx}$ is linear below ${T}_{c}$. Finally, further analysis suggests that the AHE in tr-${\mathrm{Cr}}_{5}{\mathrm{Te}}_{8}$ is dominated by the skew-scattering mechanism rather than the intrinsic or extrinsic side-jump mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic structure and thermoelectric properties of p-type Ag-doped Mg₂Sn and Mg₂Sn{sub 1-x}Si{sub x} (x=0.05, 0.1)

An experimental and theoretical study of p-type Ag-doped Mg₂Sn and Mg₂Sn{sub 1-x}Si{sub x} (x=0.05, 0.1) is presented. Band structure calculations show that behavior of Ag in Mg₂Sn depends on the site it occupies. Based on Bloch spectral functions and density of states calculations, we show that if Ag substitutes for Sn, it is likely to form a resonant level; if it substitutes for Mg, a rigid-band-like behavior is observed. In both cases, the doped system should exhibit p-type conductivity. Experimentally, thermoelectric, thermomagnetic, and galvanomagnetic properties are investigated of p-type Mg₂Sn{sub 1–x}Si{sub x} (x=0, 0.05, 0.1) samples synthesized by a co-melting method in sealed crucibles. Ag effectively dopes the samples p-type, and thermoelectric power factors in excess of 20μW cm⁻¹K⁻² are observed in optimally doped samples. From the measured Seebeck coefficient, Nernst coefficient, and mobility, we find that the combination of acoustic phonon scattering, optical phonon scattering and defect scattering results in an energy-independent scattering rate. No resonant-like increase in thermopower is observed, which correlates well with electronic structure calculations assuming the location of Ag on Mg site.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A low-temperature study of manganese-induced ferromagnetism and valence band convergence in tin telluride

SnTe is renowned for its promise in advancing energy-related technologies based on thermoelectricity and for its topological crystalline insulator character. Here, we demonstrate that each Mn atom introduces ∼4 μ{sub B} (Bohr magneton) of magnetic moment to Sn{sub 1−x}Mn{sub x}Te. The Curie temperature T{sub C} reaches ∼14 K for x = 0.12, as observed in the field dependent hysteresis of magnetization and the anomalous Hall effect. In accordance with a modified two-band electronic Kane model, the light L-valence-band and the heavy Σ-valence-band gradually converge in energy with increasing Mn concentration, leading to a decreasing ordinary Hall coefficient R{sub H} and a favorably enhanced Seebeck coefficient S at the same time. With the thermal conductivity κ lowered chiefly via point defects associated with the incorporation of Mn, the strategy of Mn doping also bodes well for efficient thermoelectric applications at elevated temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of microstructure on the thermoelectric performance of La{sub 1−x}Sr{sub x}CoO{sub 3}

We present a case where the microstructure has a profound effect on the thermoelectric properties of oxide compounds. Specifically, we have investigated the effect of different sintering treatments on La{sub 1−x}Sr{sub x}CoO{sub 3} samples synthesized using the Pechini method. We found that the samples, which are dense and consist of inhomogeneously-mixed grains of different size, exhibit both higher Seebeck coefficient and thermoelectric figure of merit than the samples, which are porous and consist of grains with almost identical size. The enhancement of Seebeck coefficient in the dense samples is attributed to the so-called “energy-filtering” mechanism that is related to the energy barrier of the grain boundary. On the other hand, the thermal conductivity for the porous compounds is significantly reduced in comparison to the dense compounds. It is suggested that a fine-manipulation of grain size ratio combined with a fine-tuning of porosity could considerably enhance the thermoelectric performance of oxides. - Graphical abstract: The enhancement of the dimensionless thermoelectric figure ZT of merit is presented for two equally Sr-doped LaCoO3 compounds, possessing different microstructure, indicating the effect of the latter to the thermoelectric performance of the La{sub 1−x}Sr{sub x}CoO{sub 3} solid solution. - Highlights: • Electrical and thermal transport properties are affected by the microstructure in La{sub 1−x}Sr{sub x}CoO{sub 3} polycrystalline materials. • Coarse/fine grain size distribution enhances the Seebeck coefficient. • Porosity reduces the thermal conductivity in La{sub 1−x}Sr{sub x}CoO{sub 3} polycrystalline samples. • The combination of large/small grain ratio distribution with the high porosity may result to the enhancement of the thermoelectric performance of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach

Abstract The electronic structure and thermoelectric properties of MoX 2 (X = S, Se) Van der Waals heterojunctions are reported, with the intention of motivating the design of electronic devices using such materials. Calculations indicate the proposed heterojunctions are thermodynamically stable and present a band gap reduction from 1.8 eV to 0.8 eV. The latter effect is highly related to interactions between metallic d‐character orbitals and chalcogen p‐character orbitals. The theoretical approach allows to predict a transition from semiconducting to semi‐metallic behavior. The band alignment indicates a type‐I heterojunction and band offsets of 0.2 eV. Transport properties show clear n‐type nature and a high Seebeck coefficient at 300 K, along with conductivity values (σ/τ) in the order of 10 20 . Lastly, using the Landauer approach and ballistic transport, the proposed heterojunctions can be modeled as a channel material for a typical one‐gate transistor configuration predicting subthreshold values of ≈60 mV dec −1 and field–effect mobilities of ≈160 cm −2 V −1 s −1 .

López‐Galán, Oscar A.↗
DOE OSTI2023

A thermodynamic model of integrated liquid-to-liquid thermoelectric heat pump systems

Thermoelectric (TE) heat pumps (TEHPs) are advantageous for heating and cooling in various applications because of their modularity and simple design. A TEHP system includes the TE modules with p- and n-type materials bonded to substrates, plus heat exchangers, thermal interfaces to the heat exchangers, and heat transfer fluids. Although modeling an individual TE module has been extensively studied, limited studies have reported performance at the larger system-level. Furthermore, no prior study has addressed the impact of temperature-dependent TE material properties (e.g., electric resistivity, thermal conductivity, and Seebeck coefficient) on overall heat-pump-system-level performance. Here, this work presents a mathematical model for TEHP system performance based on Goldsmid's approach for TE material performance, “effective” TE material properties, Gnielinski's correlation for convective heat transfer, and thermal balance theory for a heat exchange network. This combined approach provides an accurate model of the liquid-to-liquid TEHP system. Three different approaches—one empirical, one based on the manufacturer's specifications, and one drawn from the literature—were then used to determine values for TE material properties. The first two methods treated properties as constants, while the last approach treated properties as surface-temperature-based functions. Finally, experimental TEHP data was used to validate the models, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–25% when forecasting cooling capacity up to a 30 K surface temperature lift. The results demonstrated that, at the TEHP system level, the TE material properties could be treated as constants, avoiding solver iterations and reducing the performance uncertainty by up to 95%.

42 ENGINEERING↗
DOE OSTI2023

Nernst–Ettingshausen effect in thin Pt and W films at low temperatures

As spin caloritronic measurements become increasingly common techniques for characterizing material properties, it is important to quantify potentially confounding effects. We report measurements of the Nernst–Ettingshausen response from room temperature to 5 K in thin film wires of Pt and W, metals commonly used as inverse spin Hall detectors in spin Seebeck characterization. Johnson–Nyquist noise thermometry is used to assess the temperature change in the metals with heater power at low temperatures, and the thermal path is analyzed via finite-element modeling. The Nernst–Ettingshausen response of W is found to be approximately temperature-independent, while the response of Pt increases at low temperatures. Furthermore, these results are discussed in the context of theoretical expectations and the possible role of magnetic impurities in Pt.

36 MATERIALS SCIENCE↗