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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

FAST-1.0: A Computer Code for Thermal-Mechanical Nuclear Fuel Analysis under Steady-state and Transients: Developed under NQA-1-2017

Fuel Analysis under Steady-state and Transients (FAST) is the US Nuclear Regulatory Commission (NRC)’s computer code that calculates the steady-state and transient response of nuclear reactor fuel rods during long-term in-reactor burnup, anticipated operational occurrences (AOOs), design basis accidents (DBAs), and dry storage conditions. The code calculates the temperature, pressure, and deformation of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include: heat conduction through the fuel and other materials, heat transfer from the cladding-to-coolant, cladding elastic and plastic deformation, including creep, fuel-cladding mechanical interaction, fission gas release from the fuel, rod internal pressure and void volume, and cladding oxidation. The code contains necessary material and coolant properties, as well as clad-to-coolant heattransfer correlations, for normal operation through postulated accidents for today’s US-based light water reactor (LWR) fuel designs. FAST-1.0 also contains preliminary materials and models for new LWR fuel concepts, such as accident tolerant fuel (ATF), and non-LWR fuel concepts such as metallic fuels for sodium fast reactors (SFRs). FAST has been developed for use on Windows and Linux operating systems. This document describes FAST-1.0, which is the first official version of this code. This document is one of a series of documents on FAST; the other documents detail the material properties used by FAST as well as its integral assessment to experiments and commercial data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

FAST-1.1: A Computer Code for Thermal-Mechanical Nuclear Fuel Analysis under Steady-state and Transients (Developed under NQA-1-2017)

Fuel Analysis under Steady-state and Transients (FAST) is the U.S. Nuclear Regulatory Commission (NRC)’s computer code that calculates the steady-state and transient response of nuclear reactor fuel rods during long-term in-reactor burnup, anticipated operational occurrences (AOOs), design basis accidents (DBAs), and dry storage conditions. The code calculates the temperature, pressure, and deformation of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include: * heat conduction through the fuel and other materials * heat transfer from the cladding-to-coolant * cladding elastic and plastic deformation, including creep * fuel-cladding mechanical interaction * fission gas release from the fuel * rod internal pressure and void volume * cladding oxidation The code contains necessary material and coolant properties, as well as clad-to-coolant heat transfer correlations, for normal operation through postulated accidents and AOOs for today’s U.S.-based light water reactor (LWR) fuel designs. FAST-1.1 also contains preliminary materials and models for new LWR fuel concepts, such as accident tolerant fuel (ATF), and non-LWR fuel concepts such as metallic fuels for sodium fast reactors (SFRs). FAST has been developed for use on Windows and Linux operating systems. This document describes FAST-1.1 and is one of a series of documents on the code; the other documents detail the material properties used by FAST as well as its integral assessment to experiments and commercial data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1992

Development of the Advance Warning Airborne System(AWAS)

The thermal characteristics of microbursts are utilized by the AWAS IR and OAT features to provide predictive warning of hazardous microbursts ahead of the aircraft during landing or take off. The AWAS was evaluated satisfactorily in 1990 on a Cessna Citation that was intentionally flown into a number of wind shear events. The events were detected, and both the IR and OAT thermal features were shown to be effective. In 1991, AWAS units were flown on three American Airline MD-80's and three Northwest Airlines DC-9's to study and to decrease the nuisance alert response of the system. The AWAS was also flown on the NASA B737 during the summer of 1991. The results of these flights were inconclusive and disappointing. The results were not as promising as before because NASA conducted research flights which were outside of the normal operating envelope for which the AWAS is designed to operate. In an attempt to compensate for these differences in airspeed and mounting location, the automatic features of the system were sometimes overridden by NASA personnel during the flight. Each of these critical factors is discussed in detail. The effect of rain on the OAT signals is presented as a function of the air speed. Use of a 4 pole 1/20 Hertz filter is demonstrated by both the IR and thermal data. Participation in the NASA 1992 program was discussed. FAA direction in the continuing Certification program requires the addition of a reactive feature to the AWAS predictive system. This combined system will not require flight guidance on newer aircraft. The features of AWAS-IV, with the NASA algorithm included, were presented. Expected completion of the FAA Certification plan was also described.

Adamson, H. Patrick↗
NASA NTRS2003

Prolonged head-down tilt exposure reduces maximal cutaneous vasodilator and sweating capacity in humans

Cutaneous vasodilation and sweat rate are reduced during a thermal challenge after simulated and actual microgravity exposure. The effects of microgravity exposure on cutaneous vasodilator capacity and on sweat gland function are unknown. The purpose of this study was to test the hypothesis that simulated microgravity exposure, using the 6 degrees head-down tilt (HDT) bed rest model, reduces maximal forearm cutaneous vascular conductance (FVC) and sweat gland function and that exercise during HDT preserves these responses. To test these hypotheses, 20 subjects were exposed to 14 days of strict HDT bed rest. Twelve of those subjects exercised (supine cycle ergometry) at 75% of pre-bed rest heart rate maximum for 90 min/day throughout HDT bed rest. Before and after HDT bed rest, maximal FVC was measured, via plethysmography, by heating the entire forearm to 42 degrees C for 45 min. Sweat gland function was assessed by administering 1 x 10(-6) to 2 M acetylcholine (9 doses) via intradermal microdialysis while simultaneously monitoring sweat rate over the microdialysis membranes. In the nonexercise group, maximal FVC and maximal stimulated sweat rate were significantly reduced after HDT bed rest. In contrast, these responses were unchanged in the exercise group. These data suggest that 14 days of simulated microgravity exposure, using the HDT bed rest model, reduces cutaneous vasodilator and sweating capacity, whereas aerobic exercise training during HDT bed rest preserves these responses.

Clinical Trial↗
NASA NTRS1991

Long-term prediction test procedure for most ICs, based on linear response theory

Experimentally, thermal annealing is known to be a factor which enables a number of different integrated circuits (IC's) to recover their operating characteristics after suffering radiation damage in the space radiation environment; thus, decreasing and limiting long term cumulative total-dose effects. This annealing is also known to be accelerated at elevated temperatures both during and after irradiation. Linear response theory (LRT) was applied, and a linear response function (LRF) to predict the radiation/annealing response of sensitive parameters of IC's for long term (several months or years) exposure to the space radiation environment were constructed. Compressing the annealing process from several years in orbit to just a few hours or days in the laboratory is achieved by subjecting the IC to elevated temperatures or by increasing the typical spaceflight dose rate by several orders of magnitude for simultaneous radiation/annealing only. The accomplishments are as follows: (1) the test procedure to make predictions of the radiation response was developed; (2) the calculation of the shift in the threshold potential due to the charge distribution in the oxide was written; (3) electron tunneling processes from the bulk Si to the oxide region in an MOS IC were estimated; (4) in order to connect the experimental annealing data to the theoretical model, constants of the model of the basic annealing process were established; (5) experimental data obtained at elevated temperatures were analyzed; (6) time compression and reliability of predictions for the long term region were shown; (7) a method to compress test time and to make predictions of response for the nonlinear region was proposed; and (8) nonlinearity of the LRF with respect to log(t) was calculated theoretically from a model.

Litovchenko, V.↗
DOE OSTI2022

Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions

Nonaqueous sodium-based batteries are ideal candidates for the next generation of electrochemical energy storage devices. However, despite the promising performance at ambient temperature, their low-temperature (e.g., < 0 °C) operation is detrimentally affected by the increase in the electrolyte resistance and solid electrolyte interphase (SEI) instability. Here, to circumvent these issues, we propose specific electrolyte formulations comprising linear and cyclic ether-based solvents and sodium trifluoromethanesulfonate salt that are thermally stable down to –150 °C and enable the formation of a stable SEI at low temperatures. When tested in the Na||Na coin cell configuration, the low-temperature electrolytes enable long-term cycling down to –80 °C. Via ex situ physicochemical (e.g., X-ray photoelectron spectroscopy, cryogenic transmission electron microscopy and atomic force microscopy) electrode measurements and density functional theory calculations, we investigate the mechanisms responsible for efficient low-temperature electrochemical performance. We also report the assembly and testing between –20 °C and –60 °C of full Na||Na 3 V 2 (PO 4 ) 3 coin cells. The cell tested at –40 °C shows an initial discharge capacity of 68 mAh g –1 with a capacity retention of approximately 94% after 100 cycles at 22 mA g –1 .

25 ENERGY STORAGE↗
NASA NTRS1999

Reactive Infiltration of Silicon Melt Through Microporous Amorphous Carbon Preforms

The kinetics of unidirectional capillary infiltration of silicon melt into microporous carbon preforms have been investigated as a function of the pore morphology and melt temperature. The infiltrated specimens showed alternating bands of dark and bright regions, which corresponded to the unreacted free carbon and free silicon regions, respectively. The decrease in the infiltration front velocity for increasing infiltration distances, is in qualitative agreement with the closed-form solution of capillarity driven fluid flow through constant cross section cylindrical pores. However, drastic changes in the thermal response and infiltration front morphologies were observed for minute differences in the preforms microstructure. This suggests the need for a dynamic percolation model that would account for the exothermic nature of the silicon-carbon chemical reaction and the associated pore closing phenomenon.

Sangsuwan, P.↗
NASA NTRS2019

A Single Stage to Orbit Design for a Hybrid Mars Ascent

A Single Stage to Orbit (SSTO) hybrid propulsion system has been previously studied as an option for a conceptual Mars Ascent Vehicle (MAV). The hybrid motor uses a wax-based fuel developed specifically for this application, so it can take advantage of a single port design. The oxidizer is Mixed Oxides of Nitrogen (MON-25). Higher Nitric Oxide concentrations have been discussed in the past, however, the lower temperature capability is no longer needed. The MAV Payload Assembly (MPA), which would house the Orbiting Sample (OS) has changed substantially from previous iterations and has become more compact. Benefits of the hybrid option include its predicted low temperature behavior, high performance and ability to restart (enabling the SSTO). However, the hybrid technology remained at a relatively low Technology Readiness Level (TRL). In an attempt to increase the TRL, a technology development program has been underway for the past four years. The results of the technology development program are now being incorporated to an updated concept for a hybrid Mars Ascent Vehicle, with the eventual goal of informing a hybrid propulsion design that closes under the guidelines currently envisioned for a potential Mars Sample Return campaign. This paper focuses on the hybrid propulsion system design and the preliminary results from the first part of the FY19 technology development program (October 2018 to July 2019) and includes some results from a Preliminary Architecture Assessment (PAA) study. In the PAA, experts from all relevant subsystems (propulsion, avionics, GN&C, structures, thermal, etc.) are brought together to determine an updated vehicle design. The PAA is being run out of Marshall Space Flight Center (MSFC) in coordination with the Mars Sample Return study lead by the Jet Propulsion Laboratory (JPL). Currently, it is thought that the Mars Ascent Vehicle would be housed in a Sample Retrieval Lander (SRL), along with a fetch rover. The SRL would be responsible for several crucial functions on the MAV including heating, erection and providing the ignition signal. This paper will also outline the future testing and path forward through the rest of the fiscal year. This includes full scale testing at Whittinghill Aerospace, hypergolic additive testing at Purdue, evaluation of adding hypergolic additives to a full-scale grain. A hybrid fuel formulation has been updated with a reduced regression rate, which again was developed by Space Propulsion Group. This design will be used to determine the benefits of a hybrid versus solid propulsion system for a MAV, as they fit into the larger vision for a potential Mars Sample Return campaign.

Story, George↗
NASA NTRSDate not supplied

Nuclear Thermal Propulsion (NTP) Fission Product and Source Term Analysis

Nuclear thermal propulsion (NTP) is an in-space propulsion technology that uses a nuclear reactor to directly heat a propellant to provide high thrust, at higher efficiencies than achievable with conventional chemical propulsion systems. Due to the ability of NTP rockets to efficiently provide high thrust, this technology has been proposed for long duration space missions such as crewed missions to Mars and beyond. A primary hurdle for NTP technology development is the demonstration of an integrated reactor engine system to verify its functionality and performance. This primarily requires the manufacture and testing of candidate reactor and engine technologies to demonstrate the proposed design enables desired performance and exhibits acceptable response under all known operation modes. A major component in this testing is fission product accumulation, since after operation radioactive isotopes can be produced and pose radiological dose concerns. This paper explains the background behind fission product analysis and the methodology used to evaluate current reactor designs and identify the amount of fission products present and their radiological impact. Results of multiple thrust level engines at different time periods are discussed and highlight the need for additional experimental testing to confirm fractional release levels of fission products out of the system. Benchmarking of models and future paths of analysis are also discussed.

Nuclear Thermal Propulsion↗
NASA NTRS1996

Redox-mediated activation of latent transforming growth factor-beta 1

Transforming growth factor beta 1 (TGF beta) is a multifunctional cytokine that orchestrates response to injury via ubiquitous cell surface receptors. The biological activity of TGF beta is restrained by its secretion as a latent complex (LTGF beta) such that activation determines the extent of TGF beta activity during physiological and pathological events. TGF beta action has been implicated in a variety of reactive oxygen-mediated tissue processes, particularly inflammation, and in pathologies such as reperfusion injury, rheumatoid arthritis, and atherosclerosis. It was recently shown to be rapidly activated after in vivo radiation exposure, which also generates reactive oxygen species (ROS). In the present studies, the potential for redox-mediated LTGF beta activation was investigated using a cell-free system in which ROS were generated in solution by ionizing radiation or metal ion-catalyzed ascorbate reaction. Irradiation (100 Gray) of recombinant human LTGF beta in solution induced 26% activation compared with that elicited by standard thermal activation. Metal-catalyzed ascorbate oxidation elicited extremely efficient recombinant LTGF beta activation that matched or exceeded thermal activation. The efficiency of ascorbate activation depended on ascorbate concentrations and the presence of transition metal ions. We postulate that oxidation of specific amino acids in the latency-conferring peptide leads to a conformation change in the latent complex that allows release of TGF beta. Oxidative activation offers a novel route for the involvement of TGF beta in tissue processes in which ROS are implicated and endows LTGF beta with the ability to act as a sensor of oxidative stress and, by releasing TGF beta, to function as a signal for orchestrating the response of multiple cell types. LTGF beta redox sensitivity is presumably directed toward recovery of homeostasis; however, oxidation may also be a mechanism of LTGF beta activation that can be deleterious during disease mechanisms involving chronic ROS production.

Non-NASA Center↗
DOE OSTI2023

Cyclic versus Linear Alkylammonium Cations: Preventing Phase Transitions at Operational Temperatures in 2D Perovskites

Two-dimensional lead halide perovskites offer numerous attractive features for optoelectronics owing to their soft, deformable lattices and high degree of chemical tunability. While alteration of the metal and halide ions gives rise to significant modification of the bandgap energy, the organic spacer cations offer in-roads to tuning phase behavior and more subtle functionalities in ways that remain to be understood. Here, we study six variations of 2D perovskites changing only the organic spacer cations and demonstrate that these components intrinsically impact material response in important ways such as altering crystallographic structure, temperature-induced phase transitions, and photoluminescence emission. Two-dimensional perovskites containing commonly utilized aliphatic linear spacers, such as butylammonium, undergo phase transitions near room temperature. These transitions and temperature changes induce spacer-dependent variations in the emission spectra. Conversely, 2D perovskites comprising cyclic aliphatic spacers, such as cyclobutylammonium, are found to lack first-order phase transitions. These cyclic molecules are more sterically hindered within the crystal lattice, leading to temperature-induced contraction or expansion along certain crystallographic planes but no other significant thermal effects; additionally, they undergo changes in their emission spectra that cannot be explained by simple thermal expansion. Finally, given the similarities in the dielectric and chemical makeup of this set of six alkylammonium molecules, these results are unexpected and suggest a large structural and thermal phase space via spacer manipulation that could lead to improved 2D perovskite functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Nuclear Thermal Propulsion (NTP) Fission Product and Source Term Analysis

Nuclear thermal propulsion (NTP) is an in-space propulsion technology that uses a nuclear reactor to directly heat a propellant to provide high thrust, at higher efficiencies than achievable with conventional chemical propulsion systems. Due to the ability of NTP rockets to efficiently provide high thrust, this technology has been proposed for long duration space missions such as crewed missions to Mars and beyond. A primary hurdle for NTP technology development is the demonstration of an integrated reactor engine system to verify its functionality and performance. This primarily requires the manufacture and testing of candidate reactor and engine technologies to demonstrate the proposed design enables desired performance and exhibits acceptable response under all known operation modes. A major component in this testing is fission product accumulation, since after operation radioactive isotopes can be produced and pose radiological dose concerns. This paper explains the background behind fission product analysis and the methodology used to evaluate current reactor designs and identify the amount of fission products present and their radiological impact. Results of multiple thrust level engines at different time periods are discussed and highlight the need for additional experimental testing to confirm fractional release levels of fission products out of the system. Benchmarking of models and future paths of analysis are also discussed.

Fission↗
NASA NTRS1972

Unsteady radiant heating of conical foil receptors.

The time dependent thermal equations of two types of conical radiation detectors are discussed and solved for a step function application of radiation parallel to the axis of the cases. The first type has a heat sink at the base and the second has the vertex buried in a heat sink to a variable proportion of its total height. It is found that the first case has the lower sensitivity and better time response. The time response of the second case is improved by more deeply burying the vertex, but to the detriment of sensitivity. At no value of this inclusion can both a superior sensitivity and time response be achieved for the second case.

Saunders, R. C., Jr.↗
NASA NTRS1983

The IRAS telescope

The IRAS telescope is described in terms of its system configuration and physical characteristics, subsystem functions and descriptions, and performance characteristics. The mission and the configuration are reviewed briefly, and the major functional components of the telescope are described, including the focal plane assembly, the optics, the electronics, the cryogenics, and the thermal control. Exploded and cross-sectional views and block diagrams are presented for the telescope system configuration, focal plane assembly, infrared subarray module, optical subsystem, infrared channel data flow, and main cryogen dewar. The telescope physical characteristics are listed. The performance characteristics are listed and discussed, including the spectral response, sensitivity, optical quality, and photometric accuracy. Relative system spectral response curves for the infrared bands are shown.

Irace, W.↗
NASA NTRS1990

Probabilistic simulation of uncertainties in thermal structures

Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Chamis, C. C.↗
DOE OSTI2024

Failure Analysis for Molten Salt Thermal Energy Storage Tanks for In-Service CSP Plants

Thermal Energy Storage (TES) is a fundamental component in concentrating solar power (CSP) plants to increase the plant's dispatchability, capacity factor, while reducing the levelized cost of electricity. In central receivers CSP plants, nitrate molten salts have been used for several years for operation temperatures of up to 565 degrees C. Despite many efforts to advance nitrate salt to higher operation temperatures (even considering a replacement with molten chloride salts) to achieve higher energy conversion efficiencies, the 565 degrees C temperature is currently considered the state-of-the art. Although molten salt tanks have been broadly deployed in commercial CSP plants worldwide, several failures have been reported in these tanks after a few months or years of operation, causing significant economic loss and mistrust in CSP technologies. Most of these failures are associated with the infancy of the technology and multiple issues related to tank design, fabrication, commissioning, and aggressive operation. A technical standard dedicated to the design and fabrication of molten nitrate TES tanks does not exist today. Current in-service molten salt tanks have been generally designed based on the American Petroleum Institute's (API) 650 and ASME Section II standards. The API 650 code provides guidelines for dimensions and fabrication for oil storage tanks up to 260 degrees C. The ASME standard provides allowable stress values for various materials at a range of temperatures and conditions. Both standards seem to be limited for molten salt TES tanks where high temperatures, thermal cycling, and transient conditions are expected. In 2020, NREL released the Concentrating Solar Power Best Practices Study (NREL/TP-5500-75763) that summarized multiple issues in CSP plants, along with potential alternatives and recommendations to address those issues based on information collected from participants representing about 80% of operating CSP plants in the world. One of the recommendations from this study was the development of accurate and validated models to evaluate the plant's transient operation, capable of capturing the effect of short-term clouds and operator response, while being flexible in being adapted to various spatial and temporal resource data. The "Failure Analysis for Molten Salt Thermal Energy Tanks for In-Service CSP Plants" project was inspired on this recommendation and was focused on (1) the development and validation of a physics-based model for a representative, commercial-scale molten salt tank, (2) performing simulations to evaluate the behavior of the tank as a function of typical plant operation conditions, (3) understanding tank failures mechanisms, (4) determining the residual stress and distortion in the tank floor after welding fabrication and evaluating their impact in the stresses developed in the tank during operation, (5) assessing the impact of key operation parameters on the temperature and stress distribution, (6) conduct a preliminary evaluation of design features to reduce stress and improve tank's reliability, and (7) estimate the tank's service life based on the stress developed under diverse operation scenarios. From the analysis conducted in the project and presented in this report, it was found that maximum stresses surpassing the yield strength point of the stainless steel (SS) 347H are developed on the tank floor near the perimeter. These large stresses are strongly influenced by the initial residual stresses and distortion of the tank floor after welding fabrication. During operation, large stresses are developed in the tank floor at high operation temperatures with large salt inventory levels during transient operation. High stresses are also related to elevated temperature gradients in the tank floor that could be attributed to insufficient mixing within the salt inflow and the salt inventory. Based on the analysis, creep is the predominant failure mechanism. However, the large stress levels could favor the plastic deformation into buckles, and crack formation due to stress relaxation cracking during cycle operation. A lifetime below 3 years was estimated for the typical plant operation conditions and a specific initial residual stress and deformation distribution of the tank floor. The estimated life agrees with the service time to failure reported in several commercial molten salt tanks. Desing and operation guidelines can be extracted from the analysis presented in this report, which could be adopted by tank manufacturers and CSP operators to advance toward an ultimate solution for tank failures by reducing residual and operational stresses to achieve a tank service life of more than 30 years. Addressing failures in molten salt TES tanks is fundamental for the CSP industry's survivability, but it is also important for other industrial and power generation applications using this technology, including nuclear and concentrating solar thermal.

14 SOLAR ENERGY↗
NASA NTRS2021

Development of a Computational Framework for the Design of Resilient Space Structures

Cyber-physical testing provides a unique platform to enable the design of resilient space structures. This hybrid approach requires the development of a structural model that accounts for various hazards (e.g., micrometeorite and debris impact) and interacts with physical tests and other sub-system models (e.g., thermal) of the space habitat. A two-dimensional finite element analysis code was developed in MATLAB to facilitate the evaluation of potential designs under operating and unexpected loads and prepare the computational framework for eventually performing cyber-physical testing. The code’s efficiency was enhanced by using an object-oriented programming approach that reduced data transfer between functions. In this study, the code is implemented to predict the response of a dome-style structure made of regolith concrete to impact loading and identify the force magnitude that will cause the tensile strength to be exceeded in domes with different thicknesses.

Tensile strength↗
DOE OSTI2020

High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

We report a first-principles density-functional study of electron-phonon interactions in and thermoelectric transport properties of the full Heusler compounds Sr 2 BiAu and Sr 2 SbAu. Our results show that ultrahigh intrinsic bulk thermoelectric performance across a wide range of temperatures is physically possible and point to the presence of multiply degenerate and highly dispersive carrier pockets as the key factor for achieving this. Sr 2 BiAu, which features ten energy-aligned low-effective-mass pockets (six along Γ-X and four at L), is predicted to deliver n-type zT=0.4-4.9 at T=100-700 K. Comparison with the previously investigated compound Ba 2 BiAu shows that the additional L pockets in Sr 2 BiAu significantly increase its low-temperature power factor to a maximum value of 12 mW m -1 K -2 near T=300 K. However, at high temperatures the power factor of Sr 2 BiAu drops below that of Ba 2 BiAu because the L states are heavier and subject to strong scattering by phonon deformation, as opposed to the lighter Γ-X states, which are limited by polar-optical scattering. Sr2SbAu is predicted to deliver a lower n-type zT=3.4 at T=750 K due to appreciable misalignment between the L and Γ-X carrier pockets, generally heavier scattering, and a slightly higher lattice thermal conductivity. Soft acoustic modes, which are responsible for the low lattice thermal conductivity, also increase the vibrational entropy and high-temperature stability of these Heusler compounds, suggesting that their experimental synthesis may be feasible. The dominant intrinsic defects are found to be Au vacancies, which drive the Fermi level towards the conduction band and work in favor of n-doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗