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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Beyond 'Inop': Logbook Communication Between Airline Mechanics and Pilots

When mechanical discrepancies occur on aircraft, effective communication between pilots and mechanics can facilitate identification of the problem. A survey of pilots and mechanics was conducted to determine how often they were able to discuss discrepancies directly and to identify factors that influenced the detail they provided about discrepancies in the aircraft logbook. Logistical factors such as short turn times between flights and crew schedules appeared to present barriers to face-to-face meetings between pilots and mechanics. Guidelines for pilot logbook entries. Pilots reported receiving significantly less training on writing logbook entries and spent significantly less time making individual entries than mechanics. Mechanics indicated greater concern about the Federal Aviation Administration reading their entries than pilots. Mechanics indicated they had little opportunity to follow up with pilots to clarify a logbook entry once pilots departed the aircraft.

Munro, Pamela A.↗
NASA NTRS2019

Overview of Heatshield for Extreme Entry Environment Technology (HEEET)

The objective of the Heatshield for Extreme Entry Environment Technology (HEEET) projects is to mature a 3-D Woven Thermal Protection System (TPS) to Technical Readiness Level (TRL) 6 to support future NASA missions to destinations such as Venus and Saturn. Destinations that have extreme entry environments with heat fluxes > 3500 W/cm2 and pressures up to 5 atmospheres, entry environments that NASA has not flown since Pioneer-Venus and Galileo. The scope of the project is broad and can be split into roughly four areas, Manufacturing/Integration, Structural Testing and Analysis, Thermal Testing and Analysis and Documentation. Manufacturing/Integration covers from raw materials, piece part fabrication to final integration on a 1-meter base diameter 45-degree sphere cone Engineering Test Unit (ETU). A key aspect of the project was to transfer as much of the manufacturing technology to industry in preparation to support future mission infusion. The forming, infusion and machining approaches were transferred to Fiber Materials Inc. and FMI then fabricated the piece parts from which the ETU was manufactured. The base 3D-woven material consists of a dual layer weave with a high-density outer layer to manage recession in the system and a lower density, lower thermal conductivity inner layer to manage the heat load. At the start of the project it was understood that due to weaving limitations the heat shield was going to be manufactured from a series of tiles. And it was recognized that the development of a seam solution that met the structural and thermal requirements of the system was going to be the most challenging aspect of the project. It was also recognized that the seam design would drive the final integration approach and therefore the integration of the ETU was kept in-house within NASA. A final seam concept has been successfully developed and implemented on the ETU. The structural testing and analysis covers from characterization of the different layers of the infused material as functions of weave direction and temperature to sub-component level testing such as 4pt bend testing at sub-ambient and elevated temperature and culminates in testing of the ETU results from which will validate the structural models developed using the element and sub-component level tests. Given the seam has to perform both structurally and aerothermally during entry a novel 4pt bend test fixture was developed allowing articles to be tested while the front surface is heated with a laser. These tests are being utilized to establish the systems structural capability during entry.A broad range of aerothermal tests (arcjet tests) were performed to develop material response models for predicting the required TPS thickness to meet a missions needs and to evaluate failure modes and establish the capability of the system. The final aspect of the project is to develop a comprehensive Design and Data Book such that a future mission will have the information necessary to adopt the technology. This presentation will provide an overview for each of these areas and argue that HEEET has successfully achieved TRL 6.

HEEET↗
DOE OSTI2019

Cyanohydridoborate Anions: Synthesis, Salts, and Low‐Viscosity Ionic Liquids

Abstract High‐yield syntheses up to molar scales for salts of [BH(CN) 3 ] − ( 2 ) and [BH 2 (CN) 2 ] − ( 3 ) starting from commercially available Na[BH 4 ] (Na 5 ), Na[BH 3 (CN)] (Na 4 ), BCl 3 , (CH 3 ) 3 SiCN, and KCN were developed. Direct conversion of Na 5 into K 2 was accomplished with (CH 3 ) 3 SiCN and (CH 3 ) 3 SiCl as a catalyst in an autoclave. Alternatively, Na 5 is converted into Na[BH{OC(O) R } 3 ] ( R =alkyl) that is more reactive towards (CH 3 ) 3 SiCN and thus provides an easy access to salts of 2 . Some reaction intermediates were identified, for example, Na[BH(CN){OC(O)Et} 2 ] (Na 7 b ) and Na[BH(CN) 2 {OC(O)Et}] (Na 8 b ). A third entry to 2 and 3 uses ether adducts of BHCl 2 or BH 2 Cl such as the commercial 1,4‐dioxane adducts that react with KCN and (CH 3 ) 3 SiCN. Alkali metal salts of 2 and 3 are convenient starting materials for organic salts, especially for low viscosity ionic liquids (ILs). [EMIm] 3 has the lowest viscosity and highest conductivity with 10.2 mPa s and 32.6 mS cm −1 at 20 °C known for non‐protic ILs. The ILs are thermally, chemically, and electrochemically robust. These properties are crucial for applications in electrochemical devices, for example, dye‐sensitized solar cells (Grätzel cells).

Bischoff, Lisa A.↗
NASA NTRS1997

Magnetospheric Plasmas-Flow and Energization of the Ionospheric Source

In a paper of more than a decade ago, estimated the strength of the ionospheric source and its ability to supply the different plasma regions of the Earth's magnetosphere. The launch of the POLAR spacecraft with the Thermal Ion Dynamics Experiment (TIDE) and the active control of spacecraft potential thro6gh the Plasma Source Instrument (PSI) made possible for the first time the direct measurement of low energy ions moving from the ionosphere into the lobes of the magnetotail. A particle trajectory model has been used to trace particles representative 6f TIDE measurements, taken during the operation of PSI, back to the location of the ionospheric source and forward to the entry point of the ions to the plasma sheet.

Chappell, C. R.↗
NASA NTRS2000

Biological removal of gaseous ammonia in biofilters: space travel and earth-based applications

Gaseous NH3 removal was studied in laboratory-scale biofilters (14-L reactor volume) containing perlite inoculated with a nitrifying enrichment culture. These biofilters received 6 L/min of airflow with inlet NH3 concentrations of 20 or 50 ppm, and removed more than 99.99% of the NH3 for the period of operation (101, 102 days). Comparison between an active reactor and an autoclaved control indicated that NH3 removal resulted from nitrification directly, as well as from enhanced absorption resulting from acidity produced by nitrification. Spatial distribution studies (20 ppm only) after 8 days of operation showed that nearly 95% of the NH3 could be accounted for in the lower 25% of the biofilter matrix, proximate to the port of entry. Periodic analysis of the biofilter material (20 and 50 ppm) showed accumulation of the nitrification product NO3- early in the operation, but later both NO2- and NO3- accumulated. Additionally, the N-mass balance accountability dropped from near 100% early in the experiments to approximately 95 and 75% for the 20- and 50-ppm biofilters, respectively. A partial contributing factor to this drop in mass balance accountability was the production of NO and N2O, which were detected in the biofilter exhaust.

NASA Discipline Life Support Systems↗
NASA NTRS2002

Laboratory Evaluation and Application of Microwave Absorption Properties under Simulated Conditions for Planetary Atmospheres

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments, entry probe radio signal absorption measurements, and earth-based or spacecraft-based radio astronomical (emission) observations can be used to infer abundances of microwave absorbing constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically-derived microwave absorption properties for such atmospheric constituents, or the use of laboratory measurements of such properties taken under environmental conditions that are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. Laboratory measurements have shown that the centimeter-wavelength opacity from gaseous phosphine (PH3) under simulated conditions for the outer planets far exceeds that predicted from theory over a wide range of temperatures and pressures. This fundamentally changed the resulting interpretation of Voyager radio occultation data at Saturn and Neptune. It also directly impacts planning and scientific goals for study of Saturn's atmosphere with the Cassini Radio Science Experiment and the Rossini RADAR instrument. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both spacecraft entry probe and orbiter (or flyby) radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. It has been the goal of this investigation to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft- and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres,

Steffes, Paul G.↗
NASA NTRS2005

Laboratory Evaluation and Application of Microwave Absorption Properties under Simulated Conditions for Planetary Atmospheres

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments, entry probe radio signal absorption measurements, and earth- based or spacecraft-based radio astronomical (emission) observations can be used to infer abundances of microwave absorbing constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically-derived microwave absorption properties for such atmospheric constituents, or the use of laboratory measurements of such properties taken under environmental conditions that are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. For example, new laboratory measurements completed recently by Mohammed and Steffes (2003 and 2004) under this grant (NAG5-12122,5/1/02-4/30/05), have shown that the millimeter-wavelength opacities from both gaseous phosphine (PH3) and gaseous ammonia ("3) under simulated conditions for the outer planets vary significantly from that predicted by theory over a wide range of temperatures and pressures. These results have directly impacted planning and scientific goals for study of Saturn's atmosphere with the Cassini Radio Science Experiment, as discussed below. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both spacecraft entry probe and orbiter (or flyby) radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. It has been the goal of this investigation to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres.

Steffes, Paul G.↗
DOE OSTI2020

Expectation-propagation for weak radionuclide identification at radiation portal monitors

We propose a sparsity-promoting Bayesian algorithm capable of identifying radionuclide signatures from weak sources in the presence of a high radiation background. The proposed method is relevant to radiation identification for security applications. In such scenarios, the background typically consists of terrestrial, cosmic, and cosmogenic radiation that may cause false positive responses. We evaluate the new Bayesian approach using gamma-ray data and are able to identify weapons-grade plutonium, masked by naturally-occurring radioactive material (NORM), in a measurement time of a few seconds. We demonstrate this identification capability using organic scintillators (stilbene crystals and EJ-309 liquid scintillators), which do not provide direct, high-resolution, source spectroscopic information. Compared to the EJ-309 detector, the stilbene-based detector exhibits a lower identification error, on average, owing to its better energy resolution. Organic scintillators are used within radiation portal monitors to detect gamma rays emitted from conveyances crossing ports of entry. The described method is therefore applicable to radiation portal monitors deployed in the field and could improve their threat discrimination capability by minimizing “nuisance” alarms produced either by NORM-bearing materials found in shipped cargoes, such as ceramics and fertilizers, or radionuclides in recently treated nuclear medicine patients.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRSDate not supplied

Aerothermal Analysis of the Dragonfly Titan Entry

The Dragonfly mission will send a rotorcraft lander to the surface of Saturn’s moon Titan as part of the New-Frontiers program. This will be the first spacecraft to land on Titan since the Huygens probe’s descent in January of 2005 and only the second spacecraft to enter Titan’s atmosphere. The Dragonfly entry capsule is significantly larger than the Huygens probe and will experience higher aerothermal environments. This poster will provide an overview of the aerothermodynamic models used in the Dragonfly aeroshell design process. Titan provides a unique entry environment that has several fundamental differences from the environments at the more common entry destinations of Earth and Mars. The lack of atmospheric oxygen significantly reduces heatshield recession (expected to be negligible), which simplifies material response analysis but also reduces the efficiency of the thermal protection system. The atmos-phere is composed of mostly nitrogen and trace amounts of methane. During hypersonic entry this methane dissociates and leads to the formation of the molecule CN, which is known to radiate strongly in the shock layer. Current Dragonfly heating predictions estimate that radiation contributes about 50% of the total heat flux along the forebody and up to 90% on the aftbody, making radiation a key element of aerothermal analysis. To properly address the importance of radiation, a unique radiative-heating correlation was developed that incorporates normal-shock equilibrium chemistry predictions based on work from the Mars 2020 program. These new heating correlations agree well with Computational Fluid Dynamics (CFD) predictions and enable large-scale trajectory analyses by providing rapid heating predictions along candidate trajectories. Dragonfly aerothermal environments are generated with the Data Parallel Line Relaxation (DPLR) finite-volume Navier-Stokes solver alongside the Nonequilibrium Radiative Transport and Spectra (NEQAIR) radiation transport code. DPLR produces shock-aligned flowfields that incorporate the effects of both chemical and thermal nonequilibrium while NEQAIR solves the radiation transport equations along lines-of-sight through the flowfield solutions to predict the radiative heating on the aeroshell. Titan’s atmosphere produces complex thermal and chemical nonequilibria and so classical radiation approximations that extrapolate from a single line-of-sight, such as the Tangent-Slab method, were found to overpredict peak radiative heat fluxes by 10-20%. Therefore, all radiative heating is directly calculated using 3-D transport for both the forebody and aftbody to reduce unnecessary conservatism. A 21-species finite-rate chemistry model, including electrons and ionized species, is used in the CFD to ensure accurate vehicle heating predictions (the level of ionization is particularly for accurate radiative flux predictions). This poster will cover: 1) The models and assumptions used to simulate entry into Titan’s atmosphere, 2) Dragonfly aerothermal engineering correlations alongside statistical heating values, and 3) Driving aerothermal considerations for a Titan entry such as CN formation and radiation-flowfield coupling.

EDL↗
NASA NTRS1987

A method of atmospheric density measurements during Shuttle entry using UV laser Rayleigh scattering

A detailed study is described of the performance capabilities and the hardware requirements for a method in which ambient density is measured along the Space Shuttle flight path using on-board optical instrumentation. The technique relies on Rayleigh scattering of light from a pulsed, ultraviolet, ArF excimer laser operating at a wavelength of 193 nm. The method is shown to be capable of providing direct measurements of ambient density with an uncertainty of less than 1 percent and with a spatial resolution of 1 km, over an altitude range from 50 to 90 km. In addition, extensions of this concept are discussed that allow measurements of the shock wave location and the density profile within the shock layer. Two approaches are identified that appear to be feasible, in which the same laser system is used for the extended measurements as that required for the ambient density measurements.

Mckenzie, Robert L.↗
NASA NTRS2008

MESSENGER Observation of Mercury's Magnetopause: Structure and Dynamics

MESSENGER'S 14 January 2008 encounter with Mercury has provided new observations of the magnetopause of this small magnetosphere, particularly concerning the effect of the direction of the interplanetary magnetic field (IMF) on the structure and dynamics of this boundary. The IMF was northward immediately prior to and following the passage of the MESSENGER spacecraft through Mercury's magnetosphere. However, several-minute episodes of southward IMF were observed in the magnetosheath during the inbound portion of the encounter. Evidence for reconnection at the dayside magnetopause in the form of well-developed flux transfer events (FTEs) was observed in the magnetosheath following some of these southward-B, intervals. The inbound magnetopause crossing seen in the magnetic field measurements is consistent with a transition from the magnetosheath into the plasma sheet. Immediately following MESSENGER'S entry into the magnetosphere, rotational perturbations in the magnetic field similar to those seen at the Earth in association with large-scale plasma sheet vortices driven by Kelvin-Helmholtz waves along the magnetotail boundary at the Earth were observed. The outbound magnetopause occurred during northward IMF B(sub z) and had the characteristics of a tangential discontinuity. These new observations by MESSENGER may be combined and compared with the magnetopause measurements collected by Mariner 10 to derive new understanding of the response of Mercury's magnetopause to IMF direction and its effect on the rate of solar wind energy and mass input to this small magnetosphere.

Slavin, J. A.↗
DOE OSTI2019

The active site of the Mycobacterium tuberculosis branched-chain amino acid biosynthesis enzyme dihydroxyacid dehydratase contains a 2Fe–2S cluster

Iron–sulfur clusters are protein cofactors with an ancient evolutionary origin. These clusters are best known for their roles in redox proteins such as ferredoxins, but some iron–sulfur clusters have nonredox roles in the active sites of enzymes. Such clusters are often prone to oxidative degradation, making the enzymes difficult to characterize. In this study we report a structural and functional characterization of dihydroxyacid dehydratase (DHAD) from Mycobacterium tuberculosis ( Mtb ), an essential enzyme in the biosynthesis of branched-chain amino acids. Conducting this analysis under fully anaerobic conditions, we solved the DHAD crystal structure, at 1.88 Å resolution, revealing a 2Fe–2S cluster in which one iron ligand is a potentially exchangeable water molecule or hydroxide. UV and EPR spectroscopy both suggested that the substrate binds directly to the cluster or very close to it. Kinetic analysis implicated two ionizable groups in the catalytic mechanism, which we postulate to be Ser-491 and the iron-bound water/hydroxide. Site-directed mutagenesis showed that Ser-491 is essential for activity, and substrate docking indicated that this residue is perfectly placed for proton abstraction. We found that a bound Mg 2+ ion 6.5 Å from the 2Fe–2S cluster plays a key role in substrate binding. We also identified a putative entry channel that enables access to the cluster and show that Mtb -DHAD is inhibited by a recently discovered herbicide, aspterric acid, that, given the essentiality of DHAD for Mtb survival, is a potential lead compound for the design of novel anti-TB drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Flying qualities of an aircraft with strong lateral-directional coupling

Flying qualities of aircraft with strong lateral-directional coupling may be unsatisfactory without command and stability augmentation. Although sensitivity to stability derivative variation may be decreased by such a flight control system (FCS), deficiencies associated with control derivative uncertainty may persist or worsen. This is especially true in systems with necessarily high gains, e.g., the Space Shuttle Entry FCS. Effects of stability/control derivative variations on the flying qualities of the Space Shuttle (with and without FCS) have been investigated, and the unaugmented Space Shuttle has been simulated in flight using Princeton's Variable-Response Research Aircraft (VRA).

Stengel, R. F.↗
NASA NTRS1984

A Shuttle free flyer qualification/acceptance program - Galileo

The next U.S. planetary mission, the Galileo Project, is to be launched in late spring 1986. Primary studies to be conducted are related to the chemical composition and physical state of Jupiter's atmosphere, the chemical composition and physical state of the Jovian satellites, and the structure and physical dynamics of the Jovian magnetosphere. The studies are to be performed with the aid of a planetary Orbiter and an atmospheric entry Probe. At launch and during the interplanetary cruise trip to Jupiter, the Orbiter and Probe will form an integrated spacecraft. The Shuttle will be employed in the launch of the spacecraft. A Centaur high energy upper stage is to transfer the spacecraft from the Shuttle parking orbit to the direct earth-to-Jupiter trajectory. Attention is given to Galileo environmental program special characteristics and major influencing factors.

Schlue, J. W.↗
NASA NTRS2017

SAEVe: A Long Duration Small Sat Class Venus Lander - Seismic and Atmospheric Exploration of Venus

NASA's science mission directorate has put increasing emphasis on innovative, smaller, and lower cost missions to achieve their science objectives. One example of this was the recent call by the Planetary Science Division for cube and small satellite concepts expected to cost $100M or less, not including launch and weighing less than 180kg. Over 100 proposals were submitted suggesting that indeed this is a size of mission worthy of being considered in future planning. Nineteen missions were selected for study, one being a long-lived Venus mission called SAEVe, for Seismic and Atmospheric Exploration of Venus. The science objectives and relevance of SAEVe include: Is Venus seismically active? What can we learn about its crust (thickness and composition) and its interior (lithosphere, mantle, and core)? What can be learned about its evolutionary history or about the planet / atmosphere interactions? SAEVe begins to address these science questions with simple, but capable, instrumented probes that can survive on the surface of Venus and take temporal measurements over months something never attempted before. The data returned will further our understanding of the solar system and Earth, and aid in meeting the NASA Science Plan goal to ascertain the content, origin, and evolution of the solar system and the chemical and physical processes in our solar system. SAEVe is delivered to Venus as a ride-along on another mission to Venus. Its two small probes are placed into the Venus atmosphere via a single Stardust-like entry capsule, are ejected at different times, free fall, and decelerate in the thickening atmosphere to touchdown under 8 m/s2 or less. The probes will begin taking measurements and transmitting important parameters at or near the surface and will focus on measurements like seismic activity, heat flux, wind speed and direction, basic chemical abundances, temperature, and pressure. At preset intervals, the probes acquire the science measurements and beam the data to the orbiting host spacecraft. SAEVe will serve as a highly capable precursor and pave the way for larger and more complex lander missions to explore Venus.

lander↗
DOE OSTI2025

Alaska Liquid Natural Gas Pipeline Front-End Engineering & Design (Final Technical Report)

The Alaska Gasline Development Corporation (AGDC) is Alaska’s natural gas infrastructure development corporation established in 2013. AGDC’s mission is to maximize the benefit of Alaska’s vast North Slope natural gas resources for Alaskans through the development of infrastructure necessary to move the gas into local and international markets. AGDC was identified for a Congressionally Directed Spending (CDS) project for funding in the Energy and Water Development and Related Agencies Appropriations Act, 2023 under the heading: “Congressionally Directed Energy Efficiency and Renewable Energy Projects.” The CDS included $\$$4,000,000 of direct funding, with required match funds, to move the project forward. Alaska’s North Slope holds America’s largest proven and conventional natural gas supply. The integrated Alaska LNG Project will deliver 3.5 billion cubic feet of natural gas per day from Alaska’s North Slope gas fields to Alaskans as well as to a marine terminal located at tidewater in Cook Inlet. Alaska LNG is an integrated gas infrastructure project with three major components: a gas treatment plant (GTP) located at Prudhoe Bay, an 807-mile (1,287 km) gas pipeline (Mainline Pipeline) to Southcentral Alaska with interconnections for in-state gas use, and a natural gas liquefaction facility (LNG Facility) in Nikiski, Alaska. The integrated Alaska LNG Project has several strategic advantages including proven gas resources, existing upstream infrastructure, an advantageous arctic climate for LNG production, proximity to LNG markets, a track record of reliability from a state that first began exporting LNG to Japan in 1969, and broad support from Alaskans. North Slope natural gas is a conventional resource and can be produced with minimal drilling at a fraction of the carbon dioxide emissions of shale gas from the Lower 48 states. Through the development of the Alaska LNG Project, Alaska can provide energy security to Alaskans and a stable source of LNG to the Asia-Pacific region for generations. The Alaska LNG Project has been progressed through Pre-Front-End Engineering Design (Pre-FEED) and has obtained all major federal and State of Alaska permits and authorizations to construct the project, including the Federal Energy Regulatory Commission (FERC) Order Granting Authorization Under Section 3 of the Natural Gas Act. On September 5, 2024, the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) awarded Project No. DE-FE0032307 to AGDC with the objective to progress the project to Front-End Engineering Design (FEED) entry for the Alaska LNG Project Phase 1 Pipeline. The award Start Date was made effective July 1, 2023, with a Period of Performance through June 30, 2025. On March 27, 2025, AGDC announced the execution of definitive commercial agreements with Glenfarne Alaska LNG, LLC, an affiliate of Glenfarne Group, LLC, (together as “Glenfarne”), to lead the development of the Alaska LNG Project and enter FEED for the Phase 1 Pipeline. Project activities are now funded and directed by this private sector partner who holds a 75% interest in 8 Star Alaska, LLC (8 Star). 8 Star holds the assets of the Alaska LNG Project. As planned, AGDC continues to hold 25% minority interest in 8 Star and will play a governance role moving forward with Alaska LNG. This definitive commercial agreement milestone led to the successful completion of AGDC’s Statement of Project Objectives (SOPO) for FEED entry and led to the completion of DOE Project No. DE-FE0032307. At conclusion of the SOPO, AGDC also reached the award’s maximum federal cost share of $\$$4,000,000. AGDC is, therefore, providing Final Technical Report to close out DOE Project No. DE-FE0032307.

02 PETROLEUM↗
DOE OSTI2019

High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX 2 Compounds

High-throughput (HTP) calculations are a highly promising direction for the discovery of novel functional materials. Here we use an HTP framework to investigate the electronic structures and p-type thermoelectric properties of the ABX 2 compounds with diamond-like structures. We show application of HTP both to identify compounds and also to identify underlying trends. 65 entries out of 84,908 in Materials Informatics Platform are selected for this study. The electronic structures and chemical bonding analyses reveal that there exists a general conductive network consisted of the anion X sublattice, which dominates the electrical transport properties of the compounds. Electrical and thermal transport properties of the 41 pnictide and chalcogenide compounds with sufficient band gaps are studied. Pnictide compounds have relatively smaller Seebeck coefficients than the chalcogenide compounds. This is due to the smaller effective masses around the valence band maxima. The electrical conductivities and power factors, however, are better in pnictide compounds. This is because pnictide compounds have high electronic group velocities and electronic relaxation times. Combined with the predictions of lattice thermal conductivities based on the Slack model, 12 novel p-type and n-type ABX2 materials with high ZT values are predicted.

36 MATERIALS SCIENCE↗