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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

The Lithophile Element Budget of Earth’s Core

The relative composition of Earth’s core and mantle were set during core formation. By determining how elements partition between metal and silicate at high pressures and temperatures, measurements of the mantle composition and geophysical observations of the core can be used to understand the mechanisms by which Earth formed. Here we present the results of metal–silicate partitioning experiments for a range of nominally lithophile elements (Al, Ca, K, Mg, O, S, Si, Th, U) and S to 85 GPa and up to 5400 K. With our results and a compilation of literature data, we developed a parameterization for partitioning that accounts for compositional dependencies in both the metal and silicate phases. Using this parameterization in a range of planetary growth models, we find that, in general, lithophile element partitioning into the metallic phase is enhanced at high temperatures. The relative abundances of FeO, SiO2 and MgO in the mantle vary significantly between planetary growth models, and the mantle abundances of these elements can be used to provide important constraints on Earth’s accretion. To match Earth’s core mass and mantle composition, Earth’s building blocks must have been enriched in Fe and depleted in Si compared with CI chondrites. Finally, too little Mg, Si and O are partitioned into the core for precipitation of oxides to be a major source of energy for the geodynamo. In contrast, several ppb of U can be partitioned into the core at high temperatures, and this energy source must be accounted for in thermal evolution models.

dynamo↗
DOE OSTI2025

Selectivity of tris complexation for Ni(II), Co(II), and Fe(II) and its effect on carbonate precipitation under alkaline conditions

Simultaneous critical element recovery and ex-situ carbon mineralization of low-grade ultramafic deposits have garnered increasing interest. Understanding the selectivity of metal complexing organic ligands for various divalent metals present in ultramafic rocks during carbonate mineralization is required to optimize this process. Here we evaluate 2-amino-2-(hydroxymethyl)-1,3-propanediol (i.e., Tris) as a model for bidentate ligands that bind divalent metals with both amine and alcohol groups in alkaline conditions (pH 8–10.5) at 25 °C and 80 °C in carbonate-buffered solutions. Protonated Tris forms a stronger complex with metal ions and is selective for trace metals with Ni(II) > Co(II) > Fe(II) during carbonate precipitation, with the rates decreasing but selectivity increasing at lower temperature and lower pH. At 25 °C, metastable amorphous hydrated carbonates form, regardless of the amount of Tris present or pH values. At 80 °C and pH 8, the Co and Fe carbonates that form are a mixture of rosasite-group minerals (Co 2 CO 3 (OH) 2 (H 2 O) and Fe 2 CO 3 (OH) 2 ) and pure carbonates (sphaerocobaltite: CoCO 3 and siderite: FeCO 3 ), with the latter more stabilized with increasing Tris concentration. In mixed metal solutions without Tris at 25 °C where Fe:Ni or Fe:Co is 2:1, Fe increases the rates of Ni or Co carbonate precipitation. However, with increasing Tris concentration the presence of Ni or Co inhibits Fe carbonate precipitation. At 80 °C without Tris, Ni or Co substitute into the iron chukanovite (Fe 2 CO 3 (OH) 2 ) lattice, increasing Ni or Co carbonate precipitation rates. Increasing Tris concentration only slightly inhibits Fe and Co precipitation, but slows Ni precipitation up to 10 times, with Fe progressively partitioning into more pure carbonate phases with distinct crystalline morphologies. These findings suggest bidentate amine-bearing ligands may be effective at Ni and Co recovery during carbon mineralization of Fe-bearing ultramafic deposits at relatively low temperatures and slightly alkaline pH.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling

Subnanometer catalysts offer high noble metal utilization and superior performance for several reactions. However, understanding their structures and properties on an atomic scale under working conditions is challenging due to the large configurational space. Here, we introduce an efficient multiscale framework to predict their stability exposed to an adsorbate. The framework integrates a comprehensive toolset including density functional theory (DFT) calculations, cluster expansion, machine learning, and structure optimization. The end-to-end machine-learning workflow guides DFT data generation and enables significant computational acceleration. We demonstrate the approach for CO-adsorbed Pdn (n = 1–55) clusters on CeO 2 (111). Simulation results reveal that CO can facilitate restructuring by stabilizing smaller planar structures and bilayer structures of specific intermediate sizes, consistent with experimental reports. Metal–support interactions, preferential CO adsorption, and metal nuclearity and structure control catalyst stability. As a result, the framework allows automatic discovery of stable catalyst structures and a systematic strategy to exploit properties in the subnanometer scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides

Recent studies on Ba 2 CoO 4 (BCO) and SrRuO 3 (SRO) have unveiled a variety of intriguing phenomena, such as magnetic polarization on oxygens, unexpected nodes in the spin density profile along bonds, and unusual zigzag spin patterns in triangular lattices. Here, using simple model calculations supplemented by density functional theory we explain the presence of nodes based on the antibonding character of the dominant singly occupied molecular orbitals along the transition metal (TM) to oxygen bonds. Our simple model also allows us to explain the net polarization on oxygen as originated from the hybridization between atoms and mobility of the electrons with spins opposite to those of the closest TM atoms. Overall, our results are not limited to BCO and SRO, but they are generic and qualitatively predict the net polarization expected on any ligands, according to the spin order of the closest TM atoms and the number of intermediate ligand atoms. Finally, we propose that a robust easy-axis anisotropy would suppress the competing 120° antiferromagnetic order to stabilize the zigzag pattern order as ground state in a triangular lattice. Our generic predictions should be applicable to any other compound with characteristics similar to those of BCO and SRO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Ignition and combustion of bulk metals at normal, elevated and reduced gravity

Knowledge of the oxidation, ignition, and combustion of bulk metals is important for fire safety in the production, management, and utilization of liquid and gaseous oxygen for ground based and space applications. This proposal outlines studies in continuation of research initiated earlier under NASA support to investigate the ignition and combustion characteristics of bulk metals under varying gravity conditions. Metal ignition and combustion have not been studied previously under these conditions and the results are important not only for improved fire safety but also to increase knowledge of basic ignition and combustion mechanisms. The studies completed to date have led to the development of a clean and reproducible ignition source and diagnostic techniques for combustion measurements and have provided normal, elevated, and reduced gravity combustion data on a variety of different pure metals. The research conducted under this grant will use the apparatus and techniques developed earlier to continue the elevated and low gravity experiments, and to develop the overall modeling of the ignition and combustion process. Metal specimens are to be ignited using a xenon short-arc lamp and measurements are to be made of the ignition energy, surface temperature history, burning rates, spectroscopy of surface and gas products, and surface morphology and chemistry. Elevated gravity will be provided by the University of Colorado Geotechnical Centrifuge and microgravity will be obtained in NASA's DC-9 Reduced Gravity aircraft.

Branch, Melvyn C.↗
NASA NTRS1993

Component Selection, Accelerated Testing, and Improved Modeling of AMTEC Systems for Space Power

Alkali metal thermal to electric converter (AMTEC) designs for space power are numerous, but the selection of materials for construction of long-lived AMTEC devices has been limited to electrodes, current collectors, and the solid electrolyte. AMTEC devices with lifetimes greater than 5 years require careful selection and life testing of all hot-side components. The likely selection of a remote condensed design for initial flight test and probable use with a radioisotope heat source in AMTEC powered planet probes requires the device to be constructed to tolerate operating T greater than 1150K, as well as exposure to Na (g) , and Na (liq) on the high pressure side. The temperatures involved make the characterization of high strength and chemical resistance to Na containing Na 2 O critical. Selection among materials which can be worked should not be driven by ease of fabricablity, as high temperature stability is the critical issue. These concepts drive the selecton of Mo alloys for Na (liq) containment in AMTEC cells for T to 1150K operation, as they are significantly stronger than comparable Nb or Ta alloys, are less soluble in Na (liq) containing dissolved Na 2 O, are workable compared with W alloys (which might be used for certain components), and are ductile at the T greater than 500K of proposed AMTEC modules in space applications.

AMTEC↗
NASA NTRS1986

Analytic models of the chemical evolution of galaxies

Techniques are described for constructing analytic models of the chemical evolution of galaxies subject to infall of metal-poor material onto a maturing disk. A class of linear models is discussed which takes the star-formation rate within a defined region to be proportional to the mass of interstellar gas within that region, and the instantaneous recycling approximation is adopted. The solutions are obtained by approximately matching the infall rate to parametrized familiies of functions for which the equations are exactly soluble. The masses, the primary and secondary metallicities, and the gas concentrations of radioactive chronometers can all then be analytically expressed. Surveys of galactic abundances in location and in time can be compared to the parameter spaces of the analytic representations.

Clayton, Donald D.↗
DOE OSTI2022

The Lithophile Element Budget of Earth's Core

Abstract The relative composition of Earth's core and mantle were set during core formation. By determining how elements partition between metal and silicate at high pressures and temperatures, measurements of the mantle composition and geophysical observations of the core can be used to understand the mechanisms by which Earth formed. Here we present the results of metal‐silicate partitioning experiments for a range of nominally lithophile elements (Al, Ca, K, Mg, O, Si, Th, and U) and S to 85 GPa and up to 5400 K. With our results and a compilation of literature data, we developed a parameterization for partitioning that accounts for compositional dependencies in both the metal and silicate phases. Using this parameterization in a range of planetary growth models, we find that, in general, lithophile element partitioning into the metallic phase is enhanced at high temperatures. The relative abundances of FeO, SiO 2 , and MgO in the mantle vary significantly between planetary growth models, and the mantle abundances of these elements can be used to provide important constraints on Earth's accretion. To match Earth's core mass and mantle composition, Earth's building blocks must have been enriched in Fe and depleted in Si compared with CI chondrites. Finally, too little Mg, Si, and O are partitioned into the core for precipitation of oxides to be a major source of energy for the geodynamo. In contrast, several ppb of U can be partitioned into the core at high temperatures, and this energy source must be accounted for in thermal evolution models.

Chidester, B. A.↗
NASA NTRS1997

Fatigue-Life Prediction Methodology Using Small-Crack Theory

This paper reviews the capabilities of a plasticity-induced crack-closure model to predict fatigue lives of metallic materials using 'small-crack theory' for various materials and loading conditions. Crack-tip constraint factors, to account for three-dimensional state-of-stress effects, were selected to correlate large-crack growth rate data as a function of the effective-stress-intensity factor range (delta K(eff)) under constant-amplitude loading. Some modifications to the delta k(eff)-rate relations were needed in the near-threshold regime to fit measured small-crack growth rate behavior and fatigue endurance limits. The model was then used to calculate small- and large-crack growth rates, and to predict total fatigue lives, for notched and un-notched specimens made of two aluminum alloys and a steel under constant-amplitude and spectrum loading. Fatigue lives were calculated using the crack-growth relations and microstructural features like those that initiated cracks for the aluminum alloys and steel for edge-notched specimens. An equivalent-initial-flaw-size concept was used to calculate fatigue lives in other cases. Results from the tests and analyses agreed well.

Newmann, James C., Jr.↗
DOE OSTI2019

Kinetic Study on Alloying Element Transfer During an Electroslag Remelting Process

Experimental and theoretical studies have been carried out to investigate the effects of slag on the alloying elements in ingots during the electroslag remelting (ESR) process with a focus on developing a mass-transfer model to understand the mechanism of slag-metal reaction. Stainless steel 1Cr21Ni5Ti was used as the electrode and remelted with two different kinds of slags using a 50-kg ESR furnace. The contents of sulfur, aluminum, titanium and silicon along the axial direction of the produced ingots were analyzed. On the basis of the penetration and film theories, the theoretical model developed in this work elucidates the kinetics of the slag-metal reaction revealing the mechanism of alloying element transfer during the ESR process. The calculation results obtained from the model agree well with the experimental results. The model indicates that the resultant [O] coming from the desulfurization reaction of (O{sup 2−}) + [S] = (S{sup 2−}) + [O] causes the oxidation of alloying elements in steel by [M] + [O] = (MO). The distribution ratio of sulfur L{sub S} decreases with the increase of slag temperature in the first slag-temperature-rising period, and the concentration of sulfur in the ingot at the beginning of the ESR process is lower than in the rest of the process because of the combination of the large distribution ratio of sulfur L{sub S} and excellent kinetic conditions. The concentration of aluminum along the height of the ingot has an increasing trend in the first slag-temperature-rising period, while it has a decreasing trend in the rest of the process. Two methods can solve this problem: one is starting up the ESR furnace by high temperature molten slag technology and the other is continually adding extra titania into the molten slag in the first slag-temperature-rising period.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermochemically-informed mass transport model for interdiffusion of U and Zr in irradiated U-Pu-Zr fuel with fission products

A new formulation for redistribution of constituents in metallic U-Pu-Zr nuclear fuel is presented that can incorporate the contributions from fission products. The formulation is based on the thermodynamic driving forces derived from the generalized chemical potential that includes effects of composition and temperature. As a result, the redistribution model can readily account for the composition changes due to the generation of fission products while using only a limited set of transport coefficients. The thermodynamic model for the metallic fuel and thermochemistry solver Thermochimica were coupled with the nuclear fuel performance code BISON to implement the redistribution model. The simulations reproduce an experimentally observed Zr-depletion zone in the mid-radius region of an irradiated fuel slug. The generation of fission products during burnup is shown to have a stabilizing effect on the fuel chemistry, slowing the rate of U-Zr interdiffusion and reducing the size of the Zr-depleted zone. Here, the overall objective of the work is to advance predictive capabilities of fission product behaviour in U-Zr metallic fuel in the context of fuel performance and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Solar Receiver with Integrated Thermal Storage for a Supercritical Carbon Dioxide Power Cycle

This project endeavors to design and demonstrate an integrated CSP system that meets the Department of Energy’s 6¢/kW-hr LCOE goal [1]. This design is based on the 10 MWe Supercritical Transformational Electric Power (STEP) engine specifications, but adaptable to any sCO 2 power module up to 10 MW e . The enabling technology to be tested is a new class of metal hydride based thermal energy storage materials which can store thermal energy in the hydrogen bonds between the metal hydride and hydrogen. This thermochemical energy storage solution provides a much greater energy density than sensible and latent energy storage enabling an integrated system design that closely linked the metal hydride to the power block. This allows the entire system to be mounted up tower to provide cost reductions. A novel metal hydride, capable of operating above 760 °C, was developed during the course of this project and thoroughly tested at a lab scale. The material’s hydrogen capacity, reaction enthalpy, thermal conductivity, and cyclic stability were measured. A demonstration test article was built that can store 2kWh of thermal energy and was coupled to Brayton Energy’s CO 2 loop where the performance of the metal hydride under commercial conditions was measured. An integrated model was created that uses the inputs from all the different sub-models in order to return an overall system LCOE using SAM. This project greatly advanced metal hydride based thermochemical energy storage technology and demonstrated its use. Previously there were no metal hydrides which were capable of operating at the proposed temperature limits (760°C), there is now a high temperature metal hydride with documented performance/stability and a path for low-cost production. Additionally, the metal hydride was tested at a scale >650x larger than what had previously been done in the lab. While not at commercial scale, it was an excellent demonstration of the technology and provided knowledge that can be leveraged for other applications.

08 HYDROGEN↗
NASA NTRS1994

Li-7 abundances in halo stars: Testing stellar evolution models and the primordial Li-7 abundance

A large number of stellar evolution models with (Fe/H) = -2.3 and -3.3 have been calculated in order to determine the primordial Li-7 abundance and to test current stellar evolution models by a comparison to the extensive database of accurate Li abundances in extremely metal-poor halo stars observed by Thorburn (1994). Standard models with gray atmospheres do a very good job of fitting the observed Li abundances in stars hotter than approximately 5600 K. They predict a primordial. Li-7 abundance of log N(Li) = 2.24 +/- 0.03. Models which include microscopic diffusion predict a downward curvature in the Li-7 destruction isochrones at hot temperatures which is not present in the observations. Thus, the observations clearly rule out models which include uninhibited microscopic diffusion of Li-7 from the surface of the star. Rotational mixing inhibits the microscopic diffusion and the (Fe/H) = -2.28 stellar models which include both diffusion and rotational mixing provide an excellent match to the mean trend in T(sub eff) which is present in the observations. Both the plateau stars and the heavily depleted cool stars are well fit by these models. The rotational mixing leads to considerable Li-7 depletion in these models and the primordial Li-7 abundance inferred from these models is log N(Li) = 3.08 +/- 0.1. However, the (Fe/H) = -3.28 isochrones reveal problems with the combined models. These isochrones predict a trend of decreasing log N(Li) with increasing T(sub eff) which is not present in the observations. Possible causes for this discrepancy are discussed.

Chaboyer, Brian↗
NASA NTRS1996

Critique of Macro Flow/Damage Surface Representations for Metal Matrix Composites Using Micromechanics

Guidance for the formulation of robust, multiaxial, constitutive models for advanced materials is provided by addressing theoretical and experimental issues using micromechanics. The multiaxial response of metal matrix composites, depicted in terms of macro flow/damage surfaces, is predicted at room and elevated temperatures using an analytical micromechanical model that includes viscoplastic matrix response as well as fiber-matrix debonding. Macro flow/damage surfaces (i.e., debonding envelopes, matrix threshold surfaces, macro 'yield' surfaces, surfaces of constant inelastic strain rate, and surfaces of constant dissipation rate) are determined for silicon carbide/titanium in three stress spaces. Residual stresses are shown to offset the centers of the flow/damage surfaces from the origin and their shape is significantly altered by debonding. The results indicate which type of flow/damage surfaces should be characterized and what loadings applied to provide the most meaningful experimental data for guiding theoretical model development and verification.

Lissenden, Cliff J.↗
DOE OSTI2022

Investigating the architecture and internal structure of the TOI-561 system planets with CHEOPS, HARPS-N, and TESS

ABSTRACT We present a precise characterization of the TOI-561 planetary system obtained by combining previously published data with TESS and CHEOPS photometry, and a new set of 62 HARPS-N radial velocities (RVs). Our joint analysis confirms the presence of four transiting planets, namely TOI-561 b (P = 0.45 d, R = 1.42 R⊕, M = 2.0 M⊕), c (P = 10.78 d, R = 2.91 R⊕, M = 5.4 M⊕), d (P = 25.7 d, R = 2.82 R⊕, M = 13.2 M⊕), and e (P = 77 d, R = 2.55 R⊕, M = 12.6 R⊕). Moreover, we identify an additional, long-period signal (>450 d) in the RVs, which could be due to either an external planetary companion or to stellar magnetic activity. The precise masses and radii obtained for the four planets allowed us to conduct interior structure and atmospheric escape modelling. TOI-561 b is confirmed to be the lowest density (ρb = 3.8 ± 0.5 g cm−3) ultra-short period (USP) planet known to date, and the low metallicity of the host star makes it consistent with the general bulk density-stellar metallicity trend. According to our interior structure modelling, planet b has basically no gas envelope, and it could host a certain amount of water. In contrast, TOI-561 c, d, and e likely retained an H/He envelope, in addition to a possibly large water layer. The inferred planetary compositions suggest different atmospheric evolutionary paths, with planets b and c having experienced significant gas loss, and planets d and e showing an atmospheric content consistent with the original one. The uniqueness of the USP planet, the presence of the long-period planet TOI-561 e, and the complex architecture make this system an appealing target for follow-up studies.

Lacedelli, G. (ORCID:0000000241977374)↗
DOE OSTI2026

A simple Rice-Ashby ductile–brittle transition temperature (DBTT) model based on dislocation mobility for body-centered cubic complex concentrated alloys

A simple Rice-Ashby type model for ductile–brittle transition temperature (DBTT) of body-centered cubic (bcc) complex concentrated alloys (structures) is presented. The effect of accumulation of dislocation density on DBTT is also analyzed. The model results are compared with experimental yield stress vs. temperature data for four complex concentrated alloys: Nb 45 Ta 25 Ti 15 Hf 15 (NTTH), MoNbTaW, HfNbTaTiZr, NbTiZr and two pure bcc metals, Fe and W. It is shown that the DBTT behavior of these alloys and pure metals are in agreement with the simple ductility model presented in this manuscript. The DBTT model presented in this manuscript along with yield strength models for bcc complex concentrated alloys described in the literature should serve as a useful guide for designing such alloys with good high temperature strength and significant room temperature ductility.

Crack tip processes↗