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NASA NTRS2013

Experimental Evidence for Weathering and Martian Sulfate Formation Under Extremely Cold Weather-Limited Environments

High resolution photography and spectroscopy of the martian surface (MOC, HiRISE) from orbit has revolutionized our view of Mars with one of the most important discoveries being wide-spread layered sedimentary deposits associated with sulfate minerals across the low to mid latitude regions of Mars [1, 2]. The mechanism for sulfate formation on Mars has been frequently attributed to playa-like evaporative environments under prolonged warm conditions [3]. However, there are several problems with the presence of prolonged surface temperatures on Mars above 273 K during the Noachian including the faint young Sun [4] and the presence of suitable greenhouse gases [5]. The geomorphic evidence for early warm conditions may instead be explained by periodic episodes of warming rather than long term prolonged warm temperatures [6]. An alternate view of the ancient martian climate contends that prolonged warm temperatures were never present and that the atmosphere and climate has been similar to modern conditions throughout most of its history [6]. This view is more consistent with the climate models, but has had a difficult time explaining the sedimentary history of Mars and in particular the presence of sulfate minerals. We suggest here that mixtures of atmospheric aerosols, ice, and dust have the potential for creating small films of cryo-concentrated acidic solutions that may represent an important unexamined environment for understanding weathering processes on Mars [7, 8]. This study seeks to test whether sulfate formation may be possible at temperatures well below 0 C in water limited environments removing the need for prolonged warm periods to form sulfates on early Mars.

Niles, Paul B.↗
NASA NTRS1994

FRESIP: A Discovery Mission Concept To Find Earth-Sized Planets Around Solar Like Stars

The current nebular theory postulates that planets are. a consequence of the formation of stars from viscous accretion disks. Condensation from the accretion disk favors the formation of small rocky planets in the hot inner region, and the formation of gas giants in the cool outer region. Consequently, terrestrial-type planet in inner orbits should be commonplace. From geometrical considerations , Borucki and Summers have shown that 1% of planetary systems resembling our solar system should show transits for Earth-sized (or larger) planets. Thus a photometric satellite that uses a wide field of view telescope and a large detector array to simultaneously monitor 5000 target stars should detect 50 planetary systems. To differentiate regularly recurring transits from statistical fluctuations of the stellar flux, one must observe over several orbital periods so that the false positive rate can be reduced to one event or less. A one-meter aperture telescope placed in a halo orbit about either the L1 or L2 Lagrange points and viewing perpendicular to both the orbital and ecliptic planes can view continuously for the required period because neither the Sun, Earth, or Moon would enter the field of view. Model calculations show that the observations should provide statistically significant estimates of the distributions of planetary size, orbital radius, coplanarity, and the frequency of planetary systems that have Earth-sized planets in inner orbits. Because approximately one half of the star systems observed will be binary systems, the frequency of planetary systems orbiting either one or both of the stars can also be determined.

Borucki, William↗
NASA NTRS2004

Recent Progress in Understanding the Sun's Magnetic Dynamo

100 years ago we thought that the Sun and stars shone as a result of slow gravitational contraction over a few tens of millions of years - putting astronomers at odds with geologists who claimed that the Earth was much, much older. That mystery was solved in the 1920s and 30s with the discovery of nuclear energy (proving that the geologists had it right all along). Other scientific mysteries concerning the Sun have come and gone but three major mysteries remain: 1) How does the Sun produce sunspots with an 11-year cycle? 2) What produces the huge explosions that result in solar flares, prominence eruptions, and coronal mass ejections? and 3) Why is the Sun's outer atmosphere, the corona, so darned hot? Recent progress in solar astronomy reveals a single key to understanding all three of these mysteries.The 11-year time scale for the sunspot cycle indicates the presence of a magnetic dynamo within the Sun. For decades this dynamo was though to operate within the Sun's convection zone - the outmost 30% of the Sun where convective currents transport heat and advect magnetic lines of force. The two leading theories for the dynamo had very different models for the dynamics of the convection zone. Actual measurements of the dynamics using the techniques of helioseismology showed that both of these models had to be wrong some 20 years ago. A thin layer of strongly sheared flow at the base of the convection zone (now called the tachocline) was then taken to be the seat of the dynamo. Over the last 10 years it has become apparent that a weak meridional circulation within the convection zone also plays a key role in the dynamo. This meridional circulation has plasma rising up from the tachocline in the equatorial regions, spreading out toward the poles at a top speed of about 10-20 m/s at the surface, sinking back down to the tachocline in the polar regions, and then flowing back toward the equator at a top speed of about 1-2 m/s in the tachocline itself. Recent dynamo models that include this meridional flow now appear to have some power for predicting the size of future sunspot cycles.

Hathaway, David. H.↗
NASA NTRS2006

STS-121: Discovery Space Shuttle Safety Improvements Briefing

Steve Poulos, Space Shuttle Orbiter Projects Office Manager, and John Chapman, Space Shuttle External Tank Project Manager is shown in this STS-121 Space Shuttle Discovery safety improvements briefing. A graphic presentation of the gap filler installation is shown. The graphics include: 1) Protruding gap fillers during STS-114 mission; 2) STS-114 gap fillers removed on orbiter; 3) Gap filler installation prior to STS-114; 4) Post-STS-114 installation techniques; 5) Gap filler installation post STS-114; 6) Gap filler priority areas; 7) Discovery gap filler installation table and status for STS-121; 8) Damaged blanket on STS-114; 9) On-orbit photography and post-landing photography on STS-114; and 10) STS-114 insulation tiles. Poulos presents imagery that was obtained on STS-114. The imagery includes: 1) The Enhanced Launch Vehicle Imaging System (ELVIS); 2) Liquid oxygen external tank view; 3) Hand-held imagery of the external tank falling into the ocean; 4) ELVIS on STS-121, short, medium and long range camera configurations; 5) Radar capability on the ground at Kennedy Space Center, and 6) STS-121 aft external tank door tiles. Poulos says that STS-121 will have even more imagery than STS-114. John Chapman presents video animation of the external tank where modifications were made along with the ice frost ramps with extensions. Chapman explains these areas using an external tank model. Questions are then answered from the media.

Source record↗
NASA NTRS2018

Autonomous Nested Search for Hydrothermal Venting

Ocean Worlds in the outer solar system represent one of the best chances for the discovery of extra-terrestrial life. Bodies, such as Europa and Enceladus, are thought to harbor liquid oceans, often encased in a thick icy shell. In order to further investigate these oceans, a new mission concept needs to be developed, a submersible craft. This vehicle would be required to traverse the icy shell and travel hundreds or even thousands of kilometers to survey the ocean below. In doing this, the vehicle might be out of contact for weeks or months at a time. The vehicle must be able to autonomously detect,locate, and study features of interest. One potential target is hydrothermal venting, due to their unique ecosystems on Earth. We have developed an autonomous, nested search strategy to locate sources of hydrothermal venting based on currently used methods. To test this search technique a simulation environment was developed using a hydrothermal plume dispersion simulation and a vehicle model. We show the effectiveness of the search method in this environment.

Seewald, Jeffrey S.↗
NASA NTRS1995

Recent observations and analyses of heliospheric 2-3 kHz radio emissions

Since the discovery of the 2-3 kHz heliospheric radio emissions in the Voyager data over twelve years ago, there have been two major events, the first in 1983-84 and the second in 1992-93, as well as several minor events. Strong evidence now exists that these radio emissions are generated by interactions that take place in the outer regions of the heliosphere, most likely in response to strong interplanetary shocks and associated disturbances propagating outward from the Sun. Just where these interactions take place is still a subject of controversy. The three main possibilities are at or near the termination shock, between the termination shock and the heliopause and at or near the heliopause. In this paper we will review the present state of knowledge concerning the 2-3 kHz radio emissions, including the most recent data from Voyagers 1 and 2. These observations will then be compared to models that have been proposed to explain the origin of the radio emissions. Depending on the model, various estimates can be made concerning the plasma densities in the region where the radio emission is produced, and the distance to the source. The constraints provided by these models on the size and structure of the heliosphere are discussed.

Gurnett, D. A.↗
NASA NTRS2012

Topographically Induced Thermal Effects on Lunar Hydrogen Distributions: Correlated Observations from the LRO LEND and LOLA Instruments

The question of whether water exists on the Moon's surface has long been an enigma to Lunar researchers. Largely, this was due to the thermally extreme lunar surface environment that would seem to preclude any long term maintenance, manufacture, transport or accumulation of hydrogen (H) volatiles over most of the lunar surface. As a result, for many years the cold permanent shadow regions (PSR) in the bottoms of craters near the lunar poles appeared to provide the basic conditions at least for maintenance of lunar hydrogen. Importantly, recent discoveries indicate that there is some hydrogen at the poles. However, the picture of the lunar hydrogen budget may be more complex than the PSR hypothesis has suggested. This evidence comes from observations by the Lunar Exploration Neutron Detector (LEND) onboard the Lunar Reconnaissance Orbiter (LRO) that inclici1te 1) some H concentrations lie outside PSR and 2) though a few of the larger PSR's have high hydrogen, PSR does not appear to be an independent factor influencing the large-scale suppression of polar epithermals observed by LEND and the Lunar Prospector Neutron Spectrometer. In this research we investigate the possibility that the thermal contrast between pole-facing and equator facing-slopes is a factor influencing the surface distributions of lunar H. We perform this bulk correlated observation and study by developing a thermal proxy from slope data of the Lunar Orbiting Laser Altimeter (LOLA) digital elevation model (DEM) which is registered with the collimated LEND epithermal map. From the LOLA transforms we impose a thermal functional decomposition and systematic statistical analysis of the LEND epithermal map. Our hypothesis testing suggests in most high latitude bands studied> +/- 45 deg: Epithermal rates in pole-facing slopes are significantly lower than epithermal rates in equivalent equator-facing slopes. As a control study, we find that there is no statistically significant difference between equivalent east and west facing slopes. This finding suggests topographic modulation of insolation is a factor influencing the lunar H budget. Importantly, this result is consistent with observations in terrestrial, Martian research.

McClanahan, T. P.↗
NASA NTRS2004

Discovery of the Neutron Star Spin Frequency in EXO 0748-676

We report the results of a search for burst oscillations during thermonuclear X-ray bursts from the low mass X-ray binary (LMXB) EXO 0748-676. With the proportional counter array (PCA) onboard the Rossi X-ray Timing Explorer (RXTE) we have detected a 45 Hz oscillation in the average power spectrum of 38 thermonuclear X-ray bursts from this source. We computed power spectra with 1 Hz frequency resolution for both the rising and decaying portions of 38 X-ray bursts from the public RXTE archive. We averaged the 1 Hz power spectra and detected a significant signal at 45 Hz in the decaying phases of the bursts. The signal is detected at a significance level of 4 x 10 (exp -8) similar signal was detected in the rising intervals. The oscillation peak is unresolved at 1 Hz frequency resolution, indicating an oscillation quality factor, Q = nu (sub 0)/Delta nu (sub fwhm) greater than 45, and the average signal amplitude is approximately equal to 3% (rms) The detection of 45 Hz burst oscillations from EXO 0748-676 provides compelling evidence that this is the neutron star spin frequency in this system. We use the inferred spin frequency to model the widths of absorption lines from the neutron star surface and show that the widths of the absorption lines from EXO 0748-676 recently reported by Cottam et al. are consistent with a 45 Hz spin frequency as long as the neutron star radius is in the range from about 9.5 - 15 km. With a known spin frequency, precise modelling of the line profiles from EXO 0748-676 holds great promise for constraining the dense matter equation of state.

Villarreal, Adam R.↗
NASA NTRS1994

Simultaneous soft and hard X-ray spectroscopy of AM Herculis with EXOSAT: Discovery of photospheric absorption features

We present 0.1-10 keV spectroscopic observations of AM Herculis obtained with the Transmission Grating Spectrometers and Medium Energy experiments on EXOSAT, taken when the object was in its 'reversed X-ray mode.' The observation covers over six binary orbits without interruption, enabling us to analyze the phase and intensity dependence of both the hard and the soft spectrum simultaneously. We resolve the optically thick soft X-ray spectrum, and find definite evidence for time- and phase-dependent photospheric absorption structure arising in the white dwarf atmosphere. We present a simple empirical analysis of the combined soft and hard X-ray spectra, to examine whether the effect of a better determination of the column density of neutral absorbing material, afforded by our data, would solve the problem of the large relative soft X-ray overluminosity previously observed in AM Her. We find that a single absorbing column fits the entire spectrum, and that the column densities implied are indeed substantially lower than previously estimated. However, during half the binary orbit we still determine a strong lower limit to the soft-to-hard luminosity ratio of L(sub soft)/L(sub hard) is greater than or approximately equal to 10, in conflict with the simple radiative shock models for the accretion region. We argue that this indicates the need to reexamine the luminosity problem using explicit models for the emission spectrum based on a full solution of the atmospheric radiative transfer problem.

Paerels, Frits↗
NASA NTRS2012

Gene Expression Measurement Module (GEMM) - A Fully Automated, Miniaturized Instrument for Measuring Gene Expression in Space

The capability to measure gene expression on board spacecraft opens the door to a large number of high-value experiments on the influence of the space environment on biological systems. For example, measurements of gene expression will help us to understand adaptation of terrestrial life to conditions beyond the planet of origin, identify deleterious effects of the space environment on a wide range of organisms from microbes to humans, develop effective countermeasures against these effects, and determine the metabolic bases of microbial pathogenicity and drug resistance. These and other applications hold significant potential for discoveries in space biology, biotechnology, and medicine. Supported by funding from the NASA Astrobiology Science and Technology Instrument Development Program, we are developing a fully automated, miniaturized, integrated fluidic system for small spacecraft capable of in-situ measurement of expression of several hundreds of microbial genes from multiple samples. The instrument will be capable of (1) lysing cell walls of bacteria sampled from cultures grown in space, (2) extracting and purifying RNA released from cells, (3) hybridizing the RNA on a microarray and (4) providing readout of the microarray signal, all in a single microfluidics cartridge. The device is suitable for deployment on nanosatellite platforms developed by NASA Ames' Small Spacecraft Division. To meet space and other technical constraints imposed by these platforms, a number of technical innovations are being implemented. The integration and end-to-end technological and biological validation of the instrument are carried out using as a model the photosynthetic bacterium Synechococcus elongatus, known for its remarkable metabolic diversity and resilience to adverse conditions. Each step in the measurement process-lysis, nucleic acid extraction, purification, and hybridization to an array-is assessed through comparison of the results obtained using the instrument with those from standard laboratory protocols. Once developed, the system can be used with minor modifications for multiple experiments on different platforms in space, including extension to higher organisms and microbial monitoring. A proposed version of GEMM that is capable of handling both microbial and tissue samples on the International Space Station will be briefly summarized.

Pohorille, Andrew↗
NASA NTRS2012

Herschel Discovery of a New class of Cold, Faint Debris Discs

We present Herschel PACS 100 and 160 micron observations of the solar-type stars alpha Men, HD 88230 and HD 210277, which form part of the FGK stars sample of the Herschel Open Time Key Programme (OTKP) DUNES (DUst around NEarby Stars). Our observations show small infrared excesses at 160 micron for all three stars. HD 210277 also shows a small excess at 100 micron. while the 100 micron fluxes of a Men and HD 88230 agree with the stellar photospheric predictions. We attribute these infrared excesses to a new class of cold, faint debris discs. alpha Men and HD 88230 are spatially resolved in the PACS 160 micron images, while HD 210277 is point-like at that wavelength. The projected linear sizes of the extended emission lie in the range from approximately 115 to <= 250 AU. The estimated black body temperatures from the 100 and 160 micron fluxes are approximately < 22 K, while the fractional luminosity of the cold dust is L(dust)/ L(star) approximates 10(exp -6), close to the luminosity of the Solar-System's Kuiper belt. These debris discs are the coldest and faintest discs discovered so far around mature stars and cannot easily be explained by invoking "classical" debris disc models.

Eiroa, C.↗
NASA NTRS2011

Herschel Discovery of a New Class of Cold, Faint Debris Discs

We present Herschel PACS 100 and 160 micron observations of the solar-type stars alpha Men, HD 88230 and HD 210277, which form part of the FGK stars sample of the Herschel Open Time Key Programme (OTKP) DUNES (DUst around NEarby Stars). Our observations show small infrared excesses at 160 m for all three stars. HD 210277 also shows a small excess at 100 micron, while the 100 micron fluxes of alpha Men and HD 88230 agree with the stellar photospheric predictions. We attribute these infrared excesses to a new class of cold, faint debris discs. alpha Men and HD 88230 are spatially resolved in the PACS 160 m images, while HD 210277 is point-like at that wavelength. The projected linear sizes of the extended emission lie in the range from approx 115 to <= 250 AU. The estimated black body temperatures from the 100 and 160 micron fluxes are approx < 22 K, while the fractional luminosity of the cold dust is L(sub dust) / L(*) approx 10 (exp 6) close to the luminosity of the Solar-System's Kuiper belt. These debris discs are the coldest and faintest discs discovered so far around mature stars and cannot easily be explained by invoking "classical" debris disc models.

Eiroal, C.↗
NASA NTRS2000

A Parallel Approach To Optimum Actuator Selection With a Genetic Algorithm

Recent discoveries in smart technologies have created a variety of aerodynamic actuators which have great potential to enable entirely new approaches to aerospace vehicle flight control. For a revolutionary concept such as a seamless aircraft with no moving control surfaces, there is a large set of candidate locations for placing actuators, resulting in a substantially larger number of combinations to examine in order to find an optimum placement satisfying the mission requirements. The placement of actuators on a wing determines the control effectiveness of the airplane. One approach to placement Maximizes the moments about the pitch, roll, and yaw axes, while minimizing the coupling. Genetic algorithms have been instrumental in achieving good solutions to discrete optimization problems, such as the actuator placement problem. As a proof of concept, a genetic has been developed to find the minimum number of actuators required to provide uncoupled pitch, roll, and yaw control for a simplified, untapered, unswept wing model. To find the optimum placement by searching all possible combinations would require 1,100 hours. Formulating the problem and as a multi-objective problem and modifying it to take advantage of the parallel processing capabilities of a multi-processor computer, reduces the optimization time to 22 hours.

Rogers, James L.↗
NASA NTRS1995

Other Planetary Systems: The View From Our Neighborhood

The structure and contents of the Solar System offer an initial model for other planetary systems in this and other galaxies. Our knowledge of the bodies in the Solar System and their physical conditions has grown enormously in the three decades of planetary exploration. Parallel to the uncovering of new facts has been a great expansion of our understanding of just how these conditions came to be. Telescopic studies and missions to all the planets (except Pluto) have shown spectacular and unexpected diversity among those planets, their satellites, the asteroids, and the comets. Highlights include the organic-rich crust of comets, volcanic activity on planetary satellites, randomly oriented magnetic fields of the major planets, the existence of a huge population of planetesimals just beyond Neptune, dramatic combinations of exogenic and endogenic forces shaping the solid bodies throughout the Solar System, and much more. Simultaneously, computational, laboratory, and conceptual advances have shown that the Solar System is not fully evolved either dynamically or chemically. The discovery of clearly identified interstellar (presolar) material in the meteorites and comets connects us directly with the matter in the molecular cloud from which the Solar System originated. At the same time, an increased understanding of the chemistry of comets and the impact history of the planets has demonstrated the dependence of the origin and evolution of life on Earth on powerful exogenic factors. This presentation summarizes some of the new knowledge of the Solar System and proposes specific character ist ics that may be observed in (or used as criteria for identification of) extrasolar planetary systems.

Cruikshank, Dale P.↗
NASA NTRS2009

Discovery of Photon Index Saturation in the Black Hole Binary GRS 1915+105

We present a study of the correlations between spectral, timing properties and mass accretion rate observed in X-rays from the Galactic Black Hole (BH) binary GRS 1915+105 during the transition between hard and soft states. We analyze all transition episodes from this source observed with Rossi X-ray Timing Explorer (RXTE), coordinated with Ryle Radio Telescope (RT) observations. We show that broad-band energy spectra of GRS 1915+105 during all these spectral states can be adequately presented by two Bulk Motion Comptonization (BMC) components: a hard component (BMC1, photon index Gamma(sub 1) = 1.7 -- 3.0) with turnover at high energies and soft thermal component (BMC2, Gamma(sub 2) = 2.7 -- 4.2) with characteristic color temperature < or = 1 keV, and the red-skewed iron line (LAOR) component. We also present observable correlations between the index and the normalization of the disk "seed" component. The use of "seed" disk normalization, which is presumably proportional to mass accretion rate in the disk, is crucial to establish the index saturation effect during the transition to the soft state. We discovered the photon index saturation of the soft and hard spectral components at values of < or approximately equal 4.2 and 3 respectively. We present a physical model which explains the index-seed photon normalization correlations. We argue that the index saturation effect of the hard component (BMC1) is due to the soft photon Comptonization in the converging inflow close to 1311 and that of soft component is due to matter accumulation in the transition layer when mass accretion rate increases. Furthermore we demonstrate a strong correlation between equivalent width of the iron line and radio flux in GRS 1915+105. In addition to our spectral model components we also find a strong feature of "blackbody-like" bump which color temperature is about 4.5 keV in eight observations of the intermediate and soft states. We discuss a possible origin of this "blackbody-like" emission.

Titarchuk, Lev↗
NASA NTRS1994

Study of atmospheric parameters measurements using MM-wave radar in synergy with LITE-2

The Lidar In-Space Technology Experiment, (LITE), has been developed, designed, and built by NASA Langley Research Center, to be flown on the space shuttle 'Discovery' on September 9, 1994. Lidar, which stands for light detecting and ranging, is a radar system that uses short pulses of laser light instead of radio waves in the case of the common radar. This space-based lidar offers atmospheric measurements of stratospheric and tropospheric aerosols, the planetary boundary layer, cloud top heights, and atmospheric temperature and density in the 10-40 km altitude range. A study is being done on the use, advantages, and limitations of a millimeterwave radar to be utilized in synergy with the Lidar system, for the LITE-2 experiment to be flown on a future space shuttle mission. The lower atmospheric attenuation, compared to infrared and optical frequencies, permits the millimeter-wave signals to penetrate through the clouds and measure multi-layered clouds, cloud thickness, and cloud-base height. These measurements would provide a useful input to radiation computations used in the operational numerical weather prediction models, and for forecasting. High power levels, optimum modulation, data processing, and high antenna gain are used to increase the operating range, while space environment, radar tradeoffs, and power availability are considered. Preliminary, numerical calculations are made, using the specifications of an experimental system constructed at Georgia Tech. The noncoherent 94 GHz millimeter-wave radar system has a pulsed output with peak value of 1 kW. The backscatter cross section of the particles to be measured, that are present in the volume covered by the beam footprint, is also studied.

Andrawis, Madeleine Y.↗
NASA NTRS2015

Sims Analysis of Water Abundance and Hydrogen Isotope in Lunar Highland Plagioclase

The detection of indigenous water in mare basaltic glass beads has challenged the view established since the Apollo era of a "dry" Moon. Since this discovery, measurements of water in lunar apatite, olivine-hosted melt inclusions, agglutinates, and nominally anhydrous minerals have confirmed that lunar igneous materials contain water, implying that some parts of lunar mantle may have as much water as Earth's upper mantle. The interpretation of hydrogen (H) isotopes in lunar samples, however, is controversial. The large variation of H isotope ratios in lunar apatite (delta Deuterium = -202 to +1010 per mille) has been taken as evidence that water in the lunar interior comes from the lunar mantle, solar wind protons, and/or comets. The very low deuterium/H ratios in lunar agglutinates indicate that solar wind protons have contributed to their hydrogen content. Conversely, H isotopes in lunar volcanic glass beads and olivine-hosted melt inclusions being similar to those of common terrestrial igneous rocks, suggest a common origin for water in both Earth and Moon. Lunar water could be inherited from carbonaceous chondrites, consistent with the model of late accretion of chondrite-type materials to the Moon as proposed by. One complication about the sources of lunar water, is that geologic processes (e.g., late accretion and magmatic degassing) may have modified the H isotope signatures of lunar materials. Recent FTIR analyses have shown that plagioclases in lunar ferroan anorthosite contain approximately 6 ppm H2O. So far, ferroan anorthosite is the only available lithology that is believed to be a primary product of the lunar magma ocean (LMO). A possible consequence is that the LMO could have contained up to approximately 320 ppm H2O. Here we examine the possible sources of water in the LMO through measurements of water abundances and H isotopes in plagioclase of two ferroan anorthosites and one troctolite from lunar highlands.

Hui, Hejiu↗
NASA NTRSDate not supplied

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗