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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Composition-Preserving Extraction and Characterization of Biomass Extrinsic and Intrinsic Inorganic Compounds

The inorganic content of biomass impairs size reduction tool life and the conversion process. Conventional ash extraction relies on furnace combustion that inevitably alters the inorganic compounds due to oxidation and decomposition. This study developed composition-preserving methods for extracting and analyzing extrinsic and intrinsic inorganic compounds. Comprehensive characterization was carried out on selected biomass feedstocks, including corn stover, pine residue, and pine anatomical fractions, to reveal their inorganic species and morphology. The extrinsic inorganic compounds were found to be dominated by quartz, along with other minor minerals, such as albite, microcline, and gehlenite, and have particle sizes ranging from tens to hundreds of micrometers. Among the pine anatomical fractions, the needles contain the highest intrinsic silicon content while the bark trapped the most extrinsic minerals. By correlation of the total ash and extrinsic inorganic contents to the wear behavior, both the extrinsic and intrinsic inorganic compounds were concluded to have made significant contributions to the wear process. Finally, the results here validated a new approach to characterize inorganic compounds in biomass and provided fundamental insights for their potential impact on preprocessing tool wear.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

MANOVA statistical analysis of inorganic compounds in groundwater Indonesia

The present study was carried out to determine levels of inorganic compounds contained in the ground water and Reverse Osmosis (RO) water filtration result. The data in groundwater samples was collected from Bekasi, Tangerang and Jakarta in Indonesia. A total of 30 samples were collected and analyzed for the determine Cadmium (Cd), Chromium (Cr), Manganese (Mn), Cyanide (CN) and Lead (Pb). The results of the study revealed that in groundwater, the average of Cd 0.0058 mg / l, Mn 1.5233 mg / l, Cr 0.0127 mg/l, Pb 0.0060 mg / l, and CN 0.0040 mg / l. The level of RO result were: Cd 0.0027 mg / l, Mn 0.1767 mg / l, Cr 0.0024 mg / l, Pb 0.0021 mg / l, and CN 0.0023 mg / l . This means that Cd and Mn in ground water were higher than the values recommended by PAK-EPA and WHO or the standard of Indonesian Ministry of Health. But after filtration Reverse Osmosis (RO) Mn and Cd levels decreased to levels below the standardized value. By comparing of mean in MANOVA and nonparametric MANOVA in α=5%, there are differences in average levels of inorganic substances Mn, Cr, Cd, Pb, and CN between before and after RO filtration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

COMPLEX ORGANIC AND INORGANIC COMPOUNDS IN SHELLS OF LITHIUM-RICH K GIANT STARS

Hydrocarbon organic material, as found in the interstellar medium, exists in complex mixtures of aromatic and aliphatic forms. It is considered to originate from carbon-enriched giant stars during their final stages of evolution, when very strong mass loss occurs in a few thousand years on their way to becoming planetary nebulae. We show here that the same organic compounds appear to be formed in previous stages of the evolution of giant stars, more specifically, during the first-ascending giant branch K-type stars. According to our model, this happens only when these stars are being abruptly enriched with lithium, together with the formation of a circumstellar shell with a strong mass loss during just a few thousand years. This sudden mass loss is, on average, a thousand times larger than that of normal Li-poor K giant stars. This shell would later be detached, especially when the star stops its Li enrichment and a rapid photospheric Li depletion occurs. In order to gain extra carbon-based material to form the organic hydrocarbons, as well as to explain the presence of complex inorganic compounds in these stars, we propose an interaction of these strong winds with the remaining asteroidal/cometary disks that already existed around these stars since they were dwarf A-type stars. The mechanism of interaction presented here is successful in explaining the presence of inorganic compounds; however, it is unable to produce new carbon-free atoms to form the organic hydrocarbon compounds. Finally, we discuss some suggestions and speculations that can eventually help solve the long-standing puzzle of Li-rich giants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

The observation of scintillation in a hydrated inorganic compound: CeCl3 6H2O

We have recently reported the discovery of a new family of rare-earth metal-organic single-crystal scintillators based on Ce3+ as the activator ion. Starting with the CeCl3(CH3OH)4 prototype, this family of scintillators has recently been extended to include complex metal-organic adducts produced by reacting CeCl3 with heavier organics (e.g., isomers of propanol and butanol). Some of these new rare-earth metal-organic materials incorporated waters of hydration in their structures, and the observation of scintillation in these hydrated compounds was an original finding for any solid scintillator. In the present work, we now report what is apparently the initial observation of gamma-ray-excited scintillation in an inorganic hydrated material, namely single-crystal monoclinic CeCl3 6H2O. This observation shows that the mechanisms of the various scintillation energy-transfer processes are not blocked by the presence of waters of hydration in an inorganic material and that the observation of scintillation in other hydrated inorganic compounds is not precluded.

Boatner, Lynn A↗
DOE OSTI2014

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4}

The [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} single crystal has been analyzed by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and electrical impedance spectroscopy. [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} crystallizes at room temperature in the monoclinic system with P2{sub 1}/{sub C} space group. Three phase transitions at T{sub 1} = 226 K, T{sub 2} = 264 K, and T{sub 3} = 297 K have been evidenced by DSC measurements. The electrical technique was measured in the 10{sup −1}–10{sup 7} Hz frequency range and 203–313 K temperature intervals. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law (developed). The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} compound is studied by two processes which can be attributed to a hopping transport mechanism: the correlated barrier hopping model in phases I, II, and III, the non-overlapping small polaron tunneling model in phase IV. The conduction mechanism is interpreted with the help of Elliot's theory, and the Elliot's parameters are found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Experimental formation enthalpies for intermetallic phases and other inorganic compounds

The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. In conclusion, the dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds

Double perovskite halides are a class of materials with diverse chemistries that are amenable to solution-based synthesis routes, and display a range of properties for a variety of potential applications. Here, starting from a consideration of the octahedral and tolerance factors of ~2000 candidate double perovskite compounds, we compute structural, electronic, and transport properties of ~1000 using first-principles calculations based on density-functional-theory methods. The computational results have been assembled in a database that is accessible through the Materials Project online. As one potential application, double perovskites are candidates in the search for lead-free halide photovoltaic absorbers. We present the application of our database to aid the discovery of new double perovskite halide photovoltaic materials, by combining the results with optical absorption and phonon stability calculations. From three distinct classes of chemistries, 11 compounds were identified as promising solar absorbers and the complex chemical trends for band gap within each of these are analyzed, to provide guidelines for the use of substitutional alloying as a means of further tuning the electronic structure. Other possible applications of the database are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}

[N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} has been studied by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and impedance spectroscopy. The [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} hybrid compound is crystallized at room temperature (T ≈ 300 K) in the orthorhombic system with Pnma space group. Five phase transitions (T{sub 1} = 255 K, T{sub 2} = 282 K, T{sub 3} = 302 K, T{sub 4} = 320 K, and T{sub 5} = 346 K) have been proved by DSC measurements. The electrical technique was measured in the 10{sup −1}-10{sup 7} Hz frequency range and 233–363 K temperature interval. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law. The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is analyzed by different processes, which can be attributed to several models: the correlated barrier hopping model in phase I, the overlapping large polaron tunneling model in phase II, the quantum mechanical tunneling model in phase IV, and the non-overlapping small polaron tunneling model in phases III, V, and VI. The conduction mechanism is studied with the help of Elliot's theory, and the Elliot's parameters are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Charting the complete elastic properties of inorganic crystalline compounds

The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.

36 MATERIALS SCIENCE↗
DOE OSTI2015

First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF

The formation mechanism and composition of the solid electrolyte interphase (SEI) in lithium ion batteries has been widely explored. However, relatively little is known about the function of the SEI as a transport medium. Such critical information is directly relevant to battery rate performance, power loss, and capacity fading. To partially bridge this gap in the case of inorganic SEI compounds, we report herein the results of first-principles calculations on the defect thermodynamics, the dominant diffusion carriers, and the diffusion pathways associated with crystalline LiF and NaF, which are stable components of the SEI in Li-ion and Na-ion batteries, respectively. The thermodynamics of common point defects are computed, and the dominant diffusion carriers are determined over a voltage range of 0-4 V, corresponding to conditions relevant to both anode and cathode SEI's. Our analyses reveal that for both compounds, vacancy defects are energetically more favorable, therefore form more readily than interstitials, due to the close-packed nature of the crystal structures. However, the vacancy concentrations are very small for the diffusion processes facilitated by defects. Ionic conductivities are calculated as a function of voltage, considering the diffusion carrier concentration and the diffusion barriers as determined by nudged elastic band calculations. These conductivities are more than ten orders of magnitude smaller in NaF than in LiF. As compared to the diffusivity of Li in other common inorganic SEI compounds, such as Li2CO3 and Li2O,the cation diffusivity in LiF and NaF is quite low, with at least three orders of magnitude lower ionic conductivities. The results quantify the extent to which fluorides pose rate limitations in Li and Na batteries.

Yildirim, Handan↗
DOE OSTI2016

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k -nary Inorganic Polycrystalline Compounds

Materials scientists increasingly employ machine or statistical learning (SL) techniques to accelerate materials discovery and design. Such pursuits benefit from pooling training data across, and thus being able to generalize predictions over, k -nary compounds of diverse chemistries and structures. This work presents a SL framework that addresses challenges in materials science applications, where datasets are diverse but of modest size, and extreme values are often of interest. Our advances include the application of power or Hölder means to construct descriptors that generalize over chemistry and crystal structure, and the incorporation of multivariate local regression within a gradient boosting framework. The approach is demonstrated by developing SL models to predict bulk and shear moduli (K and G, respectively) for polycrystalline inorganic compounds, using 1,940 compounds from a growing database of calculated elastic moduli for metals, semiconductors and insulators. The usefulness of the models is illustrated by screening for superhard materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

Abstract The Gibbs energy, G , determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predict G for stoichiometric inorganic compounds with ~50 meV atom −1 (~1 kcal mol −1 ) resolution, and with minimal computational cost, for temperatures ranging from 300–1800 K. We then apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗