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NASA NTRS2026

Micromechanical Design of Carbon Nanotube Ribbon Reinforced Polymer Composite Materials

Lightweight materials are an important component of the design of aerospace structures. Carbon nanotube materials have been considered for this purpose due to the strength and stiffness of individual nanotubes, and the commercial availability of bulk formats such as fibers. These fibers can have a ribbon cross section which results in a different design space for their composites relative to traditional reinforcements which have a round cross section. This work applies brick-and-mortar micromechanical models and classical lamination theory with an inverse approach to investigate the design space of these composites. Using this approach, the influences of fiber geometry and axial and transverse mechanical properties are mapped. Finally, a sensitivity study is performed and the relative impacts of ±10% variations in the constituent material and geometric properties are ranked. Lamina axial moduli were found to range from a maximum of 3x to 1x minimum relative to a target quasi-isotropic laminate modulus depending on the anisotropy and shear modulus of the lamina. The fiber targets depended strongly on the fiber volume fraction in the lamina and the fiber axial modulus target was found to range from 4.8x to 3.2x the quasi-isotropic laminate target. The sensitivity analysis found that the largest driver of performance was the volume fraction, followed by the fiber axial modulus. While bio-based brick-and-mortar composites, such as nacre, can benefit from reinforcement aspect ratios above 10, for carbon nanotube ribbon (or carbon fiber)/polymer composites the sensitivity study indicated that the optimal cross-sectional aspect ratio was relatively smaller, potentially less than three.

Micromechanics↗

NASA NTRS2007

A New Modal Analysis Method to put Constraints on the Aqueous Alteration of CR Chondrites and Estimate the Unaltered CR Composition

CR carbonaceous chondrites are of the major interest since they contain one of the most primitive organic matters. However, aqueous alteration has more or less overprinted their original features in a way that needed to be assessed. That was done in the present study by comparing the mineralogy of the most altered CR1 chondrite, GRO 95577, to a less altered CR2, Renazzo. Their modal analyses were achieved thanks to a new method, based on X-ray elemental maps acquired on electron microprobe, and on IDL image treatment. It allowed the collection of new data on the composition of Renazzo and confirmed the classification of GRO 95577 as a CR1. New alteration products for CRs, vermiculite and clinochlore, were observed. The homogeneity of the Fe-poor clays in the CR1 and the distinctive matrix composition in the two chondrites suggest a wide-range of aqueous alteration on CRs. The preservation of the outlines of the chondrules in GRO 95577 and the elemental transfers of Al, Fe and Ca throughout the chondrule and of Fe and S from the matrix to the chondrule favor the idea of an asteroidal location of the aqueous alteration. From their mineralogical descriptions and modal abundances, the element repartitions in Renazzo and GRO 95577 were computed. It indicates a possible relationship between these two chondrites via an isochemical alteration process. Knowing the chemical reactions that occurred during the alteration, it was thus possible to decipher the mineralogical modal abundances in the unaltered CR body.

Perronnet, M.↗

NASA NTRS2018

Organic Ices in Titan’s Stratosphere

Titan’s stratospheric ice clouds are by far the most complex of any observed in the solar system, with over a dozen organic vapors condensing out to form a suite of pure and co-condensed ices, typically observed at high winter polar latitudes. Once these stratospheric ices are formed, they will diffuse throughout Titan’s lower atmosphere and most will eventually precipitate to the surface, where they are expected to contribute to Titan’s regolith. Early and important contributions were first made by the InfraRed Interferometer Spectrometer (IRIS) on Voyager 1, followed by notable contributions from IRIS’ successor, the Cassini Composite InfraRed Spectrometer (CIRS), and to a lesser extent, from Cassini’s Visible and Infrared Mapping Spectrometer (VIMS) and the Imaging Science Subsystem (ISS) instruments. All three remote sensing instruments made new ice cloud discoveries, combined with monitoring the seasonal behaviors and time evolution throughout Cassini’s 13-year mission tenure. A significant advance by CIRS was the realization that co-condensing chemical compounds can account for many of the CIRS-observed stratospheric ice cloud spectral features, especially for some that were previously puzzling, even though some of the observed spectral features are still not well understood. Relevant laboratory transmission spectroscopy efforts began just after the Voyager encounters, and have accelerated in the last few years due to new experimental efforts aimed at simulating co-condensed ices in Titan’s stratosphere. This review details the current state of knowledge regarding the organic ice clouds in Titan’s stratosphere, with perspectives from both an observational and experimental standpoint.

Ices↗

NASA NTRS1995

Vegetation species composition and canopy architecture information expressed in leaf water absorption measured in the 1000 nm and 2200 spectral region by an imaging spectrometer

Plant species composition and plant architectural attributes are critical parameters required for the measuring, monitoring, and modeling of terrestrial ecosystems. Remote sensing is commonly cited as an important tool for deriving vegetation properties at an appropriate scale for ecosystem studies, ranging from local to regional and even synoptic scales. Classical approaches rely on vegetation indices such as the normalized difference vegetation index (NDVI) to estimate biophysical parameters such as leaf area index or intercepted photosynthetically active radiation (IPAR). Another approach is to apply a variety of classification schemes to map vegetation and thus extrapolate fine-scale information about specific sites to larger areas of similar composition. Imaging spectrometry provides additional information that is not obtainable through broad-band sensors and that may provide improved inputs both to direct biophysical estimates as well as classification schemes. Some of this capability has been demonstrated through improved discrimination of vegetation, estimates of canopy biochemistry, and liquid water estimates from vegetation. We investigate further the potential of leaf water absorption estimated from Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data as a means for discriminating vegetation types and deriving canopy architectural information. We expand our analysis to incorporate liquid water estimates from two spectral regions, the 1000-nm region and the 2200-nm region. The study was conducted in the vicinity of Jasper Ridge, California, which is located on the San Francisco peninsula to the west of the Stanford University campus. AVIRIS data were acquired over Jasper Ridge, CA, on June 2, 1992, at 19:31 UTC. Spectra from three sites in this image were analyzed. These data are from an area of healthy grass, oak woodland, and redwood forest, respectively. For these analyses, the AVIRIS-measured upwelling radiance spectra for the entire Jasper Ridge scene were transformed to apparent surface reflectance using a radiative transfer code-based inversion algorithm.

Green, Robert O.↗

DOE OSTI2020

Improved Performance of Cu(InGa)(SeS) 2 PV Modules Using the Reaction of Metal Precursors. Final Report

This project “Improved Performance of Cu(InGa)(SeS) 2 PV Modules using the Reaction of Metal Precursors” was a partnership led by the Institute of Energy Conversion (IEC) at the University of Delaware with Columbia University and the Molecular Foundry at the Lawrence Berkeley National Laboratory. The aim was to develop pathways to improve Cu(InGa)(SeS) 2 (CIGSS) thin film photovoltaic modules using processes compatible with low manufacturing cost. The CIGSS approach investigated was a two-step process including deposition of metal precursor films following by reaction in hydride gases utilizing IEC’s novel reactor. The process was similar to that under commercial development by the project’s industry partner Stion. When Stion went out of business mid-project the focus changed to a rapid thermal process considered more commercially viable. Approaches to improve the performance of solar cells using the reacted films focused on two material innovations. First, the overall Ga content was increased to increase the operating voltage, which is desirable for scale-up to commercial modules. Second, the processing and performance advantages arising from Ag alloying were investigated. Advanced characterization guided process and material development including control of relative composition gradients. Research on the formation of Cu-Ga-In metal precursors utilized sputtering deposition which is normally used in commercial applications. The work resulted in processes for deposition of precursor stacks with increased relative Ga content and effects of deposition parameters on morphology and phase composition were established. It was shown that the metal precursor films have comparable phase composition and morphology so subsequent reaction follows from the same starting point. The addition of Ag to the metal precursors gave more uniform morphology and improved adhesion of reacted films which enable higher reaction temperature for faster processing. A novel outcome was the discovery of a previously undocumented material phase in sputter-deposited and evaporated Ag-Cu-In-Ga thin films. Hydride gas reaction processes including time-temperature-concentration profiles were developed for different precursor compositions. This enables control of composition profiles to engineer through-film gradients for solar cell optimization with characterization and simulations used to correlate measured film composition profiles to measurements of devices. In particular, the gradient of sulfur at the front of the CIGSS film was found to be critical. The simulations guided process development leading to improved reproducibility of devices improved performance with higher Ga content and higher voltage. With Ag-alloyed precursors, the reaction pathways leading were determined. A significant finding was that Ag-alloying increases the reaction rate to completely convert precursor films to the final chalcopyrite which could enable reduced reaction time to benefit manufacturability. To maintain potential commercial viability, the process under investigation was refocused to a rapid thermal process that could potentially be incorporated into an in-line process for manufacturing. Precursors with different composition were capped with an extra selenium layer and reacted in hydrogen sulfide 5-15 minutes, compared to typically 2 hours in the previous multi-step batch process. Critical RTP parameters were identified to control the reaction. Further optimization would be needed for high efficiency solar cells but pathways to high quality devices with further optimization and improved heating uniformity were developed. The project also developed new optoelectronic characterization approaches with a focus on development and application of spatial- and time-resolved photoluminescence and a custom mapping photoluminescence microscope built. It was shown how critical electronic transport properties strongly depend on the chemical composition of the material and that a wide range of samples show inhomogeneity on a length scale larger than the grains in the films. Additionally, two-photon excitation capability was developed to distinguish bulk vs surface losses. The project advances the state-of-the -art for precursor reaction processes in several ways that could impact manufacturing. This includes validation of approaches to increase voltage and establishment of model-guided control to form optimal composition profiles. The application of process control approaches with knowledge of phase formation and reaction pathways can be critically valuable in designing a large-scale process.

14 SOLAR ENERGY↗

NASA NTRS2012

Chemical Mapping of Vesta and Ceres

Following successful science operations at Vesta, the Dawn spacecraft is headed for an encounter with Ceres in 2015. What have we learned at Vesta? And, what do we expect to learn by comparing Vesta and Ceres? We will address these questions from the standpoint of geochemistry. Dawn's Gamma Ray and Neutron Detector (GRaND) is sensitive to the elemental composition of surface materials to depths of a few decimeters [1]. Gamma rays and neutrons, produced by the steady bombardment of galactic cosmic rays and by the decay of naturally ]occurring radioisotopes (K, Th, U), provide a chemical fingerprint of the regolith. Analysis of planetary radiation emissions enables mapping of specific elements (such as Fe, Mg, Si, Cl, and H) and compositional parameters (such as average atomic mass), which provide information about processes that shaped the planet1s surface and interior. Dawn has exceeded operational goals for GRaND at Vesta, accumulating an abundance of nadir-pointed data during five months in a 210 km, low altitude mapping orbit around Vesta (265-km mean radius). Chemical information from gamma ray and neutron measurements was used to test the connection between Vesta and the howardite, eucrite, and diogenite (HED) meteorites [2]. Additionally, GRaND searched for evolved, igneous lithologies [3], mantle and upper crustal materials exposed in large impact basins, mesosiderite compositions, and hydrogen in Vesta1s bulk regolith. Results of our analyses and their implications for thermal evolution and regolith-processes will be presented. The possibility of a subcrustal ocean [4, 5] and lack of cerean meteorites makes water-rich Ceres a compelling target of exploration [6]. If Ceres underwent aqueous differentiation, then crustal overturn or gas driven volcanism may have significantly modified its primitive surface; and products of aqueous alteration (e.g. [7]) would detectable by GRaND [1]. For example, the presence of Cl in salts, associated with liquid-water-processes, would have a profound effect on the thermal neutron leakage flux. GRaND is sensitive to H and H-layering, which may be in the form of endogenic water ice or hydrous minerals on Ceres. Ammonia ice (e.g., from recent cryovolcanism) would produce a distinctly different neutron signature than water ice [1]. Prospective results for GRaND at Ceres will be presented in the context of what we have learned about Vesta.

Prettyman, Thomas H.↗

NASA NTRS1986

Basalt depths in lunar basins using impact craters as stratigraphic probes: Evaluation of a method using orbital geochemical data

A rare look at the chemical composition of subsurface stratigraphy in lunar basins filled with mare basalt is possible at fresh impact craters. Mg/Al maps from orbital X-ray flourescence measurements of mare areas indicate chemical anomalies associated with materials ejected by large post-mare impacts. A method of constraining the wide-ranging estimates of mare basalt depths using the orbital MG/Al data is evaluated and the results are compared to those of investigators using different indirect methods. Chemical anomalies at impact craters within the maria indicate five locations where higher Mg/Al basalt compositions may have been excavated from beneath the surface layer. At eight other locations, low Mg/Al anomalies suggest that basin-floor material was ejected. In these two cases, the stratigraphic layers are interpreted to occur at depths less than the calculated maximum depth of excavation. In five other cases, there is no apparent chemical change between the crater and the surrounding mare surface. This suggests homogeneous basalt compositions that extend down to the depths sampled, i.e., no anorthositic material that might represent the basin floor was exposed.

Andre, C. G.↗

NASA NTRS1972

An ERTS multispectral scanner experiment for mapping iron compounds

There are no author-identified significant results in this report. An experimental plan for enhancing spectral features related to the chemical composition of geological targets in ERTS multispectral scanner data is described. The experiment is designed to produce visible-reflective infrared ratio images from ERTS-1 data. Iron compounds are promising remote sensing targets because they display prominent spectral features in the visible-reflective infrared wavelength region and are geologically significant. The region selected for this ERTS experiment is the southern end of the Wind River Range in Wyoming. If this method proves successful it should prove useful for regional geologic mapping, mineralogical exploration, and soil mapping. It may also be helpful to ERTS users in scientific disciplines other than geology, especially to those concerned with targets composed of mixtures of live vegetation and soil or rock.

Vincent, R. K.↗

NASA NTRS2003

Evaluation of a Multi-Decadal Simulation of Stratospheric Ozone by Comparison with Total Ozone Mapping Spectrometer (TOMS) Observations

One key application of atmospheric chemistry and transport models is prediction of the response of ozone and other constituents to various natural and anthropogenic perturbations. These include changes in composition, such as the previous rise and recent decline in emission of man-made chlorofluorcarbons, changes in aerosol loading due to volcanic eruption, and changes in solar forcing. Comparisons of hindcast model results for the past few decades with observations are a key element of model evaluation and provide a sense of the reliability of model predictions. The 25 year data set from Total Ozone Mapping Spectrometers is a cornerstone of such model evaluation. Here we report evaluation of three-dimensional multi-decadal simulation of stratospheric composition. Meteorological fields for this off-line calculation are taken from a 50 year simulation of a general circulation model. Model fields are compared with observations from TOMS and also with observations from the Stratospheric Aerosol and Gas Experiment (SAGE), Microwave Limb Sounder (MLS), Cryogenic Limb Array Etalon Spectrometer (CLAES), and the Halogen Occultation Experiment (HALOE). This overall evaluation will emphasize the spatial, seasonal, and interannual variability of the simulation compared with observed atmospheric variability.

Douglass, Anne R.↗

DOE OSTI2025

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum↗

NASA NTRS2003

Global Distribution of Shallow Water on Mars: Neutron Mapping of Summer-Time Surface by HEND/Odyssey

Orbital mapping of induced neutrons and gamma-rays by Odyssey has recently successfully proven the applicability of nuclear methods for studying of the elementary composition of Martian upper-most subsurface. In particular, the suite of Gamma-Ray Spectrometer (GRS) has discovered the presence of large water-ice rich regions southward and northward on Mars. The data of neutron mapping of summer-time surface are presented below from the Russian High Energy Neutron Spectrometer (HEND), which is a part of GRS suite. These maps represent the content of water in the soil for summer season at Southern and Northern hemispheres, when the winter deposit of CO2 is absent on the surface. The seasonal evolution of CO2 coverage on Mars is the subject of the complementary paper.

Mitrofanov, I. G.↗

NASA NTRS2014

Composition of Rheasilvia Basin on Asteroid Vesta

The focus of the present study is the compositional analysis of small-scale surface features within the Rheasil-Aa basin on asteroid Vesta. We are using data acquired by the Visible and InfraRed mapping Spectrometer (VIR) on the Dawn mission. Nominal spatial resolution of the data set considered in this study is 70m/px. The portion of Rheasil-Aa basin below 65degS has a howarditic composition, with the higher concentration of diogenitic versus eucritic material in the region between 45deg and 225degE-lon. However, there are several locations, such as craters Tarpeia and Severina and Parentatio Rupes, with lithologic characteristics different from the surroundings regions. Tarpeia crater has a eucritic patch in the west side of the crater, the bottom part ofthe wall and part of the floor. Severina, located in a region of Mg-rich pyroxene, has some diogenitic units on the walls of the crater. Also the Parentatio Rupes has an ob-AOUS diogenitic unit. These units extend for 10-20km, and their location, especially in the case of the two craters, suggests they formed before the cratering events and also before the Rheasil-Aa impact event. The origin of these units is still unclear; however, their characteristics and locations suggests heterogeneity in the composition of the ancient Vestan crust in this particular location of the surface.

Ammannito, Eleonora↗

NASA NTRS1979

Inexpensive land-use maps extracted from satellite data

Satellite images are interpretable with minimal skill and equipment by employing method which uses false color composite print of image of area transmitted from Landsat satellite. Method is effective for those who have little experience with satellite imagery, little time, and little money available.

Barney, T. W.↗

NASA NTRS2005

Lower Thermospheric Composition Studies in the Auroral Zone

This TIMED/CEDAR grant had two major objectives. The GUVI instrument on TIMED should routinely produces maps of the flux of energetic particles and their average energy. However, while those data will be available soon there were no plans to routinely produce the O/N2 ratio in the auroral. Ground-based photometric techniques have been available for years which routinely measure all three quantities in the auroral zone. The first objective of the previous proposal was to use these ground-based techniques to provide some validation for the routine measure of average energy. The second objective was to use the ground-based to data to validate GUVI algorithms for the measure of O/N2 in the auroral zone. We have made some progress to these goals while we await the release of the properly precessed GUVI data. For now these objectives are being addressed by making use of algorithms by one of us (Doug Strickland of CPI) that are being used for specific GUVI level 1B data sets that contain data coincident with the groundbased measurements. Also we have collected ground-based data from two Alaska sites and they are available on our web site and on the CEDAR website. The details of the progress we have made are discussed.

Hecht, James↗

DOE OSTI2025

Spatially Resolved Raman Spectroscopy of Thin Carbon Interphase in SiC Ceramic Matrix Composites

A dedicated analysis method is presented to extract the Raman spectrum of an interphase layer thinner than the laser spot size. We focused on spatial correlations between the contrast of optical micrographs and Raman hyperspectral data to predict the constituents of the mixed spectra measured near the interphase. By employing a mapping step size of 0.1 μm, the Raman spectrum of approximately 0.3-μm-thick carbon interphase in a SiC fiber-reinforced SiC matrix composite was extracted from data acquired with a theoretical spot size of about 0.7 μm. Notably, conventional chemometrics procedures were unable to isolate the interphase signal, instead producing a spectrum representing a mixture of interphase and matrix. This study used another composite with approximately 0.9-μm-thick interphase to validate the analysis method, enabling direct measurement of the interphase spectrum. The proposed Raman analysis method has advantages in specimen volume and turnaround time compared to traditional characterization methods, such as transmission electron microscopy. In conclusion, this study also evaluates the applicability of the analysis method to different composite materials and identifies key requirements of the measurements, including the ratio of interphase thickness to spot size and the homogeneity of the surrounding matrix.

ceramic matrix composite↗

NASA NTRS2004

Earth GRAM-99 and Trace Constituents

Global Reference Atmospheric Model (GRAM-99) is an engineering-level model of Earth's atmosphere. It provides both mean values and perturbations for density, temperature, pressure, and winds, as well as monthly- and geographically-varying trace constituent concentrations. From 0-27 km, GRAM thermodynamics and winds are based on National Oceanic and Atmospheric Administration Global Upper Air Climatic Atlas (GUACA) climatology. Above 120 km, GRAM is based on the NASA Marshall Engineering Thermosphere (MET) model. In the intervening altitude region, GRAM is based on Middle Atmosphere Program (MAP) climatology that also forms the basis of the 1986 COSPAR International Reference Atmosphere (CIRA). Atmospheric composition is represented in GRAM by concentrations of both major and minor species. Above 120 km, MET provides concentration values for N2, O2, Ar, O, He, and H. Below 120 km, species represented also include H2O, O3, N2O, CO, CH4, and CO2. At COSPAR 2002 a comparison was made between GRAM constituents below 120 km and those provided by Naval Research Laboratory (NRL) climatology. No current need to update GRAM constituent climatology in that height range was identified. This report examines GRAM (MET) constituents between 100 and 1000 km altitudes. Discrepancies are noted between GRAM (MET) constituent number densities and mass density or molecular weight. Near 110 km altitude, there is up to about 25% discrepancy between MET number density and mass density (with mass density being valid and number densities requiring adjustment). Near 700 km altitude there is also up to about 25% discrepancy between MET number density and mean molecular weight (with molecular weight requiring adjustment). In neither case are MET mass density estimates invalidated. These discrepancies have been traced to MET subroutines SLV (which affects 90-170 km height range) and SLVH (which affects helium above 440 km altitude). With these discrepancies corrected, results are presented to illustrate GRAM (MET) constituent mole fractions in terms of height-latitude cross sections from 100 to 1000 km altitude, and latitude-longitude 'maps' at 450 km (approximate height of International Space Station). Plans are discussed for an update of MET (and GRAM) to correct these constituent inconsistencies and to incorporate several new thermospheric model features.

Justus, C. G.↗

NASA NTRS1992

Science applications of the Mars Observer gamma ray spectrometer

The Mars Observer gamma ray spectrometer will return data related to the elemental composition of Mars. The instrument has both a gamma ray spectrometer and several neutron detectors. The gamma ray spectrometer will return a spectrum nominally every 20 s from Mars permitting a map of the elemental abundances to be made. The gamma rays are emitted from nuclei involved in radioactive decay, from nuclei formed by capture of a thermal neutron, and from nuclei put in an excited state by a fast-neutron interaction. The gamma rays come from an average depth of the order of a few tens of centimeters. The spectrum will show sharp emission lines whose intensity determines the concentration of the element and whose energy identifies the element. The neutron detectors, using the fact that the orbital velocity of the Mars Observer spacecraft is similar to the velocity of thermal neutrons, determine both the thermal and epithermal neutron flux. By combining the results from both techniques it is possible to map the depth dependence of hydrogen in the upper meter as well. These data permit a variety of Martian geoscience problems to be addressed including the crust and mantle composition, weathering processes, volcanism, and the volatile reservoirs and processes.

Boynton, W. V.↗

DOE OSTI2021

Transformative Materials for High-Efficiency Thermochemical Production of Solar Fuels (Final Report)

Metal oxide-based two-step solar thermochemical (STC) H 2 O and CO 2 -splitting cycles are a promising route to convert solar thermal energy into fuels. The metal oxide materials are reduced at high temperatures (Step 1), and then at low (but still elevated) temperatures, the reduced oxide is used to split H 2 O or CO 2 (Step 2). However, current applications of these cycles are limited by the efficiency of the metal oxide materials. A lower temperature for reduction is desirable, but that brings a concomitant reduction in the driving force for gas splitting. So, designing novel, high-efficiency materials is challenging. Here, we devised and performed a joint computational-experimental project, combined with materials design strategies and high-throughput approaches with the goal to quickly discover and demonstrate novel thermochemical materials with superior properties. Our approach involves an active feedback loop between experimental and computational research. We have use our previously developed materials design map, to efficiently screen results from high-throughput first- principles computation to predict new compositions and subsequently to experimentally study the properties of novel, predicted materials. Experimental measurements of the thermodynamic properties of selected materials serve as a critical benchmark, not only in evaluating the STCH properties of synthesized compounds, but also serving as a validation dataset for computational approaches. We experimentally explored a set of predicted ABO3 perovskites and focus on obtaining high quality thermodynamic properties for validation of computational prediction of enthalpy and entropy of reduction. These thermodynamic quantities play a major role in designing materials with reduced temperatures of reduction but sufficient gas-splitting rates. Finding good validation between experimental and computational data for enthalpies of reduction, we turn to promising ABO3 materials modified by A and B site substitutions, opening an enormous combinatorial space of materials. We use our high-throughput approach to “tune in” the desired solar thermochemical (STC) properties for STC. This vast composition space can only be reasonably explored using the high-throughput approaches, both computational and experimental, of this proposal. Several promising novel oxide materials have been predicted, synthesized, and verified using our materials design approach.

08 HYDROGEN↗