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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

A Model for Predicting Thermoelectric Properties of Bi2Te3

A parameterized orthogonal tight-binding mathematical model of the quantum electronic structure of the bismuth telluride molecule has been devised for use in conjunction with a semiclassical transport model in predicting the thermoelectric properties of doped bismuth telluride. This model is expected to be useful in designing and analyzing Bi2Te3 thermoelectric devices, including ones that contain such nano - structures as quantum wells and wires. In addition, the understanding gained in the use of this model can be expected to lead to the development of better models that could be useful for developing other thermoelectric materials and devices having enhanced thermoelectric properties. Bi2Te3 is one of the best bulk thermoelectric materials and is widely used in commercial thermoelectric devices. Most prior theoretical studies of the thermoelectric properties of Bi2Te3 have involved either continuum models or ab-initio models. Continuum models are computationally very efficient, but do not account for atomic-level effects. Ab-initio models are atomistic by definition, but do not scale well in that computation times increase excessively with increasing numbers of atoms. The present tight-binding model bridges the gap between the well-scalable but non-atomistic continuum models and the atomistic but poorly scalable ab-initio models: The present tight-binding model is atomistic, yet also computationally efficient because of the reduced (relative to an ab-initio model) number of basis orbitals and flexible parameterization of the Hamiltonian.

Lee, Seungwon↗
NASA NTRS2015

Improved Dynamic Modeling of the Cascade Distillation Subsystem and Analysis of Factors Affecting Its Performance

The Cascade Distillation Subsystem (CDS) is a rotary multistage distiller being developed to serve as the primary processor for wastewater recovery during long-duration space missions. The CDS could be integrated with a system similar to the International Space Station Water Processor Assembly to form a complete water recovery system for future missions. A preliminary chemical process simulation was previously developed using Aspen Custom Modeler® (ACM), but it could not simulate thermal startup and lacked detailed analysis of several key internal processes, including heat transfer between stages. This paper describes modifications to the ACM simulation of the CDS that improve its capabilities and the accuracy of its predictions. Notably, the modified version can be used to model thermal startup and predicts the total energy consumption of the CDS. The simulation has been validated for both NaC1 solution and pretreated urine feeds and no longer requires retuning when operating parameters change. The simulation was also used to predict how internal processes and operating conditions of the CDS affect its performance. In particular, it is shown that the coefficient of performance of the thermoelectric heat pump used to provide heating and cooling for the CDS is the largest factor in determining CDS efficiency. Intrastage heat transfer affects CDS performance indirectly through effects on the coefficient of performance.

Perry, Bruce A.↗
NASA NTRS1996

Replication of the Apparent Excess Heat Effect in a Light Water-Potassium Carbonate-Nickel Electrolytic Cell

Replication of experiments claiming to demonstrate excess heat production in light water-Ni-K2CO3 electrolytic cells was found to produce an apparent excess heat of 11 W maximum, for 60 W electrical power into the cell. Power gains range from 1.06 to 1.68. The cell was operated at four different dc current levels plus one pulsed current run at 1 Hz, 10% duty cycle. The 28 liter cell used in these verification tests was on loan from a private corporation whose own tests with similar cells are documented to produce 50 W steady excess heat for a continuous period exceeding hundreds of days. The apparent excess heat can not be readily explained either in terms of nonlinearity of the cell's thermal conductance at a low temperature differential or by thermoelectric heat pumping. However, the present data do admit efficient recombination of dissolved hydrogen-oxygen as an ordinary explanation. Calorimetry methods and heat balance calculations for the verification tests are described. Considering the large magnitude of benefit if this effect is found to be a genuine new energy source, a more thorough investigation of evolved heat in the nickel-hydrogen system in both electrolytic and gaseous loading cells remains warranted.

Niedra, Janis M.↗
DOE OSTI2022

interflow: A Python package to organize, calculate, and visualize sectoral interdependency flow data

Many economic sectors rely on an uninterrupted “upstream” supply of a resource to conduct their primary functions, leaving them vulnerable to adverse effects should that resource flow be interrupted or compromised (OECD, 2017; U.S. EPA, 2010). Well-known examples of these relationships include water demand by the energy sector (e.g., thermoelectric cooling for nuclear generation) (Grubert & Sanders, 2018; Webber, 2017) and energy demand by the water sector (e.g., electricity required to treat or move water in the public water sector) (Congressional Research Service, 2017) though many others exist. Being able to calculate and document these interdependencies and evaluate where the greatest cross-sectoral intensities and flows exist can reveal opportunities to enhance the overall network. Despite the implications and potential impacts, however, these interconnections and flows have been historically complex to analyze and understand. The interflow package provides a flexible tool to organize, calculate, and visualize (using Sankey diagrams and other visualizations) sectoral interdependency flows for multiple subsectors and resources. This tool can help decision-makers, researchers, and other audiences more easily pull meaning from these interdependencies to reveal multi-faceted opportunities and risks. interflow can help investigate questions such as (1) which sectors have high cross-resource dependencies, (2) how does demand for a resource in various sectors compare across regions, and (3) where the sectoral and regional opportunities are for enhanced efficiency, security, and resiliency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Origin of the quasi-quantized Hall effect in ZrTe 5

The quantum Hall effect (QHE) is traditionally considered to be a purely two-dimensional (2D) phenomenon. Recently, however, a three-dimensional (3D) version of the QHE was reported in the Dirac semimetal ZrTe 5 . It was proposed to arise from a magnetic-field-driven Fermi surface instability, transforming the original 3D electron system into a stack of 2D sheets. Here, we report thermodynamic, spectroscopic, thermoelectric and charge transport measurements on such ZrTe 5 samples. The measured properties: magnetization, ultrasound propagation, scanning tunneling spectroscopy, and Raman spectroscopy, show no signatures of a Fermi surface instability, consistent with in-field single crystal X-ray diffraction. Instead, a direct comparison of the experimental data with linear response calculations based on an effective 3D Dirac Hamiltonian suggests that the quasi-quantization of the observed Hall response emerges from the interplay of the intrinsic properties of the ZrTe 5 electronic structure and its Dirac-type semi-metallic character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Organizing Chaos: Boosting Thermoelectric Properties by Ordering the Clathrate Framework of Ba 8 Cu 16 As 30

The type I clathrate, Ba 8 Cu 16 As 30 , is reinvestigated and found to have a low-temperature polymorph mP 108-Ba 8 Cu 16 As 30 with ordered Cu and As sites. In situ temperature-dependent powder X-ray diffraction experiments guided synthetic efforts toward the synthesis of the ordered monoclinic ( mP 108) and disordered cubic ( cP 54) polymorphs with high phase purity. While a transition from mP 108-Ba 8 Cu 16 As 30 to cP 54-Ba 8 Cu 16 As 30 is not directly observed, cP 54-Ba 8 Cu 16 As 30 is stabilized through quenching from high temperatures and is confirmed through high-resolution synchrotron powder X-ray diffraction. Further, combined theoretical predictions and experimental observations of the thermoelectric properties of both polymorphs reveal that the ordering of Cu and As atoms in the clathrate framework simultaneously enhances the Seebeck coefficient and electronic conductivity by increasing the hole effective mass and reducing the electronic scattering events. Consequently, the zT of mP 108-Ba 8 Cu 16 As 30 reaches a maximum of 0.2 at 575 K, an order of magnitude higher than that of cP 54-Ba 8 Cu 16 As 30 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Theoretical study of the electron temperature in the high-latitude ionosphere for solar maximum and winter conditions

The T(e) variation in the high-latitude ionosphere at altitudes between 120 and 800 km has been modeled for solar maximum, winter solstice, and strong magnetic activity conditions. The calculated electron temperatures are consistent with the plasma densities and ion temperatures computed from a time-dependent ionospheric model. Heating rates for both solar EUV and auroral precipitation were included. In general, the predicted UT variation of the electron temperature that results from the displacement between the magnetic and geographic poles is only a few hundred degrees. However, in sunlit trough regions, T(e) hot spots develop, and these hot spots show a marked UT variation, by as much as 2500 K. The dominant parameter controlling the T(e) variation above 200 km is the magnetospheric heat flux into the ionosphere, which is essentially unknown. For realistic values of the magnetospheric heat flux, the maximum electron temperature ranges from 5000 to 10,000 K at 800 km. A magnetospheric heat flux is particularly effective in enhancing trough electron temperatures. In general, the electron heat flux at high altitudes is uniquely related to the electron temperature and gradient, except on auroral field lines where thermoelectric heat flow is important.

Schunk, R. W.↗
NASA NTRS1989

Novel fabrication technique for improving the figure-of-merit of thermoelectric materials

Reduction of the thermal conductivity of thermoelectric materials in order to improve the figure of merit and, hence, the conversion efficiency is discussed. A novel fabrication technique that reduces the thermal conductivity without too adverse an effect on the electrical properties is reported. This is achieved by producing an oxygen-free, very-fine-grain SiGe alloy with very small (on the order of 50 A) precipitates.

Beaty, J. S.↗
NASA NTRS2007

NASA's RPS Design Reference Mission Set for Solar System Exploration

NASA's 2006 Solar System Exploration (SSE) Strategic Roadmap identified a set of proposed large Flagship, medium New Frontiers and small Discovery class missions, addressing key exploration objectives. These objectives respond to the recommendations by the National Research Council (NRC), reported in the SSE Decadal Survey. The SSE Roadmap is down-selected from an over-subscribed set of missions, called the SSE Design Reference Mission (DRM) set. Missions in the Flagship and New Frontiers classes can consider Radioisotope Power Systems (RPSs), while small Discovery class missions are not permitted to use them, due to cost constraints. In line with the SSE DRM set and the SSE Roadmap missions, the RPS DRM set represents a set of missions, which can be enabled or enhanced by RPS technologies. At present, NASA has proposed the development of two new types of RPSs. These are the Multi-Mission Radioisotope Thermoelectric Generator (MMRTG), with static power conversion; and the Stirling Radioisotope Generator (SRG), with dynamic conversion. Advanced RPSs, under consideration for possible development, aim to increase specific power levels. In effect, this would either increase electric power generation for the same amount of fuel, or reduce fuel requirements for the same power output, compared to the proposed MMRTG or SRG. Operating environments could also influence the design, such that an RPS on the proposed Titan Explorer would use smaller fins to minimize heat rejection in the extreme cold environment; while the Venus Mobile Explorer long-lived in-situ mission would require the development of a new RPS, in order to tolerate the extreme hot environment, and to simultaneously provide active cooling to the payload and other electric components. This paper discusses NASA's SSE RPS DRM set, in line with the SSE DRM set. It gives a qualitative assessment regarding the impact of various RPS technology and configuration options on potential mission architectures, which could support NASA's RPS technology development planning, and provide an understanding of fuel need trades over the next three decades.

solar system↗
NASA NTRS1972

Jupiter radiation test levels and their expected impact on an encounter mission

The upper limit, of electron and proton fluences for a thermoelectric outer planet spacecraft mission in a near-Jupiter environment, for use as radiation design restraints, were extracted from a model of the Jovian trapped radiation belts. Considerations of radiation effects in semiconductor devices were employed to construct simplified radiation test levels based on the design restraints. Corresponding levels, based on the nominal belt models, are one to three orders of magnitude smaller. In terms of expected radiation-induced degradation in semiconductor devices, an encounter with an environment as severe as the design restraints would require hardening the system in order to guarantee high reliability. On the other hand, the nominal levels would only necessitate care in the selection of components and the avoidance of certain semiconductor components.

Barengoltz, J. B.↗
DOE OSTI2023

Collective Energy Transport of Excitons in Two-dimensional Materials

Electronic thermal transport and thermoelectric measurements are pursued in this project to obtain unique insights into the unusual collective energy transport behaviors in two-dimensional (2D) heterostructures. Electronic thermal transport and thermoelectric measurements are essential techniques for characterizing bulk superconductors by probing the heat-carrying quasi-particles. Thermoelectric and electronic thermal transport measurements are expanded in this work beyond bulk systems to probe interactions among electrons, holes, and phonons in 2D heterostructures. In one experiment, a microbridge platform is advanced to demonstrate field-effect resistive-thermometry measurements of the electronic thermal conductivity of graphene heterostructures. Together with first principles theoretical calculations and analytical models, the experimental results suggest that tunable electron coupling with flexural phonons provides a knob to control quantum matters in graphene heterostructures with broken reflection symmetry. In another experiment, the Seebeck coefficient (S) is measured to probe interlayer interactions in electron-hole bilayers that are predicted to give rise to the emergence of a variety of correlated states. As a measure of the entropy, the measured S reveals the signature of electric injection of interlayer excitons in transition metal dichalcogenide (TMD) structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unusual Electrical Conductivity Enhancement in Stable n‐Type Carbon Nanotube Networks

Organic molecule-doped n-type single-walled carbon nanotube (SWCNT) networks are promising candidates for advanced energy applications, such as flexible thermoelectrics and photovoltaics. Yet charge transport in n-type SWCNTs is limited by two factors: i) charge localization impeding inter-tube transport caused by disordered mesostructure of randomly oriented SWCNTs and ii) reduction of charge carrier concentration driven by oxidation. Herein, studied the relationship between the mesostructure and thermoelectric properties of n-type SWCNTs obtained by surfactant-functionalization and polymer-dopant grafting. Surprisingly, the electrical conductivity of the polymer-doped SWCNTs keeps increasing with increasing polymer content, even after the saturation of carrier concentration, resulting in 12x higher conductivity on polymer-doping compared to surfactant-functionalization. While hopping transport typically dominates in disordered systems, it is shown that a bridging effect from the polymer causes unusual band-like conduction in polymer-doped SWCNTs. Additionally, since surfactants are essential to prevent oxidation and retain n-type over a long duration, shows that SWCNTs obtained through a dual-functionalization strategy using both polymer-dopant and surfactant, demonstrates a long-term stable high n-type thermoelectric power factor, when the surfactant amount is carefully controlled. Besides thermoelectrics, the findings are of general interest to developing stable and conductive n-type SWCNTs for various energy and electronic applications.

carbon nanotubes↗
DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗
DOE OSTI2023

Ultrasensitive Photothermal Spectroscopy: Harnessing the Seebeck Effect for Attogram-Level Detection

Molecular-level spectroscopy is crucial for sensing and imaging applications, yet detecting and quantifying minuscule quantities of chemicals remain a challenge, especially when they surface adsorb in low numbers. Here, we introduce a photothermal spectroscopic technique that enables the high selectivity sensing of adsorbates with an attogram detection limit. Our approach utilizes the Seebeck effect in a microfabricated nanoscale thermocouple junction, incorporated into the apex of a microcantilever. We observe minimal thermal mass exhibited by the sensor, which maintains exceptional thermal insulation. The temperature variation driving the thermoelectric junction arises from the nonradiative decay of molecular adsorbates’ vibrational states on the tip. We demonstrate the detection of photothermal spectra of physisorbed trinitrotoluene (TNT) and dimethyl methylphosphonate (DMMP) molecules, as well as representative polymers, with an estimated mass of 10 -18 g.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computational design of thermoelectric alloys through optimization of transport and dopability

Alloying is a common technique to optimize the functional properties of materials for thermoelectrics, photovoltaics, energy storage etc. Designing thermoelectric (TE) alloys is especially challenging because it is a multi-property optimization problem, where the properties that contribute to high TE performance are interdependent. In this work, we develop a computational framework that combines first-principles calculations with alloy and point defect modeling to identify alloy compositions that optimize the electronic, thermal, and defect properties. We apply this framework to design n-type Ba 2(1–x) Sr 2x CdP 2 Zintl thermoelectric alloys. Our predictions of the crystallographic properties such as lattice parameters and site disorder are validated with experiments. To optimize the conduction band electronic structure, we perform band unfolding to sketch the effective band structures of alloys and find a range of compositions that facilitate band convergence and minimize alloy scattering of electrons. Here, we assess the n-type dopability of the alloys by extending the standard approach for computing point defect energetics in ordered structures. Through the application of this framework, we identify an optimal alloy composition range with the desired electronic and thermal transport properties, and n-type dopability. Such a computational framework can also be used to design alloys for other functional applications beyond TE.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploiting the fraternal twin nature of thermoelectrics and topological insulators in Zintl phases as a tool for engineering new efficient thermoelectric generators

This review article presents a radical overview of the rich chemistry and physics of Zintl phases as it relates to their interesting structure–property relationships. In particular, it unveils the evolution of topological insulator (TI) and thermoelectric (TE) properties in Zintl materials as having a common origin and as such are driven by the same materials properties ranging from a narrow band gap to a strong spin-orbit coupling effect. To this end, excellent TE properties are ubiquitous in many TIs and because of the ever-increasing interest in the studies of topological properties of matter, several robust theoretical frameworks now exist to provide us with additional intuitive nature and understanding of this exotic phase of matter. Here, this invariably has also led to the screening of tens of thousands of materials for the presence of nontrivial topology using the combined predictive power of machine learning and ab-initio first-principles calculations. On the other hand, studies on TE materials are still largely based on some sort of hit-and-miss approach. Here we leveraged on the similar materials features and intersection between TE and TIs and review several Zintl materials that are already identified as TIs and present how exploiting their bulk and surface states properties can be harnessed for developing highly efficient TE materials for practical purposes.

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

Contrasting SnTe–NaSbTe 2 and SnTe–NaBiTe 2 Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening

Defect chemistry is critical to designing high performance thermoelectric materials. In SnTe, the naturally large density of cation vacancies results in excessive hole doping and frustrates the ability to control the thermoelectric properties. Yet, recent work also associates the vacancies with suppressed sound velocities and low lattice thermal conductivity, underscoring the need to understand the interplay between alloying, vacancies, and the transport properties of SnTe. Here, we report solid solutions of SnTe with NaSbTe 2 and NaBiTe 2 (NaSn m SbTe m +2 and NaSn m BiTe m +2 , respectively) and focus on the impact of the ternary alloys on the cation vacancies and thermoelectric properties. We find introduction of NaSbTe 2 , but not NaBiTe 2 , into SnTe nearly doubles the natural concentration of Sn vacancies. Furthermore, DFT calculations suggest that both NaSbTe 2 and NaBiTe 2 facilitate valence band convergence and simultaneously narrow the band gap. These effects improve the power factors but also make the alloys more prone to detrimental bipolar diffusion. Indeed, the performance of NaSn m BiTe m +2 is limited by strong bipolar transport and only exhibits modest maximum ZTs ≈ 0.85 at 900 K. In NaSn m SbTe m +2 however, the doubled vacancy concentration raises the charge carrier density and suppresses bipolar diffusion, resulting in superior power factors than those of the Bi-containing analogues. Lastly, NaSbTe 2 incorporation lowers the sound velocity of SnTe to give glasslike lattice thermal conductivities. Facilitated by the favorable impacts of band convergence, vacancy-augmented hole concentration, and lattice softening, NaSn m SbTe m +2 reaches high ZT ≈ 1.2 at 800–900 K and a competitive average ZT avg of 0.7 over 300–873 K. The difference in ZT between two chemically similar compounds underscores the importance of intrinsic defects in engineering high-performance thermoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗