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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 OSTI2018

Effect of Initial FeO Content and CaO:SiO{sub 2} Ratio on the Reduction Smelting Kinetics of the CaO-SiO{sub 2}-MgO{sub satd.}-FeO Slag System

The effect of the initial FeO content and CaO:SiO{sub 2} ratio (CaO mass pct/SiO{sub 2} mass pct) on the reduction smelting of FeO with carbon flake addition is investigated in the CaO-MgO{sub satd.}-SiO{sub 2}-FeO slag system at 1823 K (1550 °C). Carbon rapidly reacted with FeO in the molten slag, causing both foaming and compositional changes in the slag. As FeO is reduced, the MgO saturation is modified, and solid precipitants, including MgO and other complex oxides, were observed, which significantly affected the slag properties, including the viscosity and foaming behavior. The solid-phase fraction and viscosity were estimated from changes in the measured FeO content over time using the thermochemical software FactSage. The iron recovery, which is distinguished from the amount of reduced Fe droplets, showed opposite behavior to the measured maximum foaming height and modified foaming index. According to the FeO mass transfer coefficient considering slag foaming at various initial FeO contents and CaO:SiO{sub 2} ratios, the reduction rate was optimal at higher initial FeO contents and a CaO:SiO{sub 2} ratio of 2.0, which did not correspond to the optimal iron recovery at an initial FeO content of 44 mass pct and above and a CaO:SiO{sub 2} ratio of 1.2. The results showed that slag foaming may increase the reduction kinetics, but the slag composition needs to be optimized for greater iron recovery.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dynamic Wetting of High-Al Steel by CaO-SiO{sub 2}- and CaO-Al{sub 2}O{sub 3}-Based Mold Fluxes

Wetting of steel by mold fluxes affects the surface quality of steel products. Reaction between [Al] and mold fluxes in the continuous casting of high-Al steel leads to a dynamic interfacial phenomenon. This work investigated the wetting of the high-Al steel substrate by CaO-SiO{sub 2}-based and CaO-Al{sub 2}O{sub 3}-based mold fluxes. The interfacial tensions were estimated and related to their high-temperature structures. The interface morphology revealed that CaO-SiO{sub 2}-based mold flux and CaO-Al{sub 2}O{sub 3}-based mold flux with CaO/Al{sub 2}O{sub 3} = 1 exhibited deep reaction zones in the steel substrates and irregular flux/steel interfaces, while CaO-Al{sub 2}O{sub 3}-based mold fluxes with CaO/Al{sub 2}O{sub 3} = 2 and 3 showed smooth interfaces and superficial reaction zones. The sedation of dynamic wetting behavior in Samples 3 and 4 was related to the high viscosity in the flux droplet after the initial composition change, which led to the stabilization of the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Kinetics Analysis of Boron Removal from Silicon through Reactions with CaO-SiO{sub 2} and CaO-SiO{sub 2}-Al{sub 2}O{sub 3} Slags

Different types of slags have been used to refine silicon, particularly for removing boron impurity from metallurgical grade (MG) silicon. Although a number of slags have been used for silicon refining, there is limited information about boron removal kinetics, particularly during the refining reaction with CaO-SiO{sub 2}-Al{sub 2}O{sub 3} slags. This article investigates the boron removal kinetics using the CaO-SiO{sub 2}-Al{sub 2}O{sub 3} slag systems in the temperature range 1773 K to 1873 K (1500 °C to 1600 °C). All the results obtained in the present study provide a strong indication that the rate limiting step of the slag-silicon reaction kinetics was mass transport in the liquid slag. It was also shown in the study that as the reaction temperature is increased, the mass transfer coefficient is also increased. At any particular reaction temperature, adding alumina in the CaO-SiO{sub 2} slag was shown to decrease the mass transfer coefficient, which is consistent with the substantially higher viscosity of the alumina bearing slags over the CaO-SiO{sub 2} slag. The mass transfer coefficients were determined to be between 1.23 × 10{sup −6} and 2.82 × 10{sup −6} ms{sup −1}, with activation energies between 64 and 109 kJ/mol, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Wetting and Erosion of ZrO{sub 2}-Graphite Refractory by CaO-SiO{sub 2} and CaO-Al{sub 2}O{sub 3}-Based Mold Slags for Submerged Entry Nozzle

To moderate the erosion in a slag-line zone and extend the service life of a submerged entry nozzle during continuous casting of high-Mn and high-Al steel, the current study developed a low-reaction CaO-Al{sub 2}O{sub 3}-based slag with lower SiO{sub 2} and higher Al{sub 2}O{sub 3} contents than that of conventional CaO-SiO{sub 2}-based slag. The static sessile drop technique and dynamic rotating cylinder method were utilized to investigate the erosion behavior of ZrO{sub 2}-graphite refractory by the above slags. The main results indicated that silicate-based slag could wet the ZrO{sub 2}-graphite substrate completely, while the aluminate-based slag spread rapidly in the first 20 minutes, and then a slag drop with an unchanged profile formed on the substrate. The equilibrium contact angles with the substrate at 1623 K were 0 and 79 deg for the CaO-SiO{sub 2} and CaO-Al{sub 2}O{sub 3} based slags, respectively. The comparison of the influences of the rotating speed and the temperature revealed that the decrease of erosion rate could be realized by the developed slag. An examination of ZrO{sub 2}-saturation limit also indicated that the low-reaction slag could dissolve much more ZrO{sub 2} oxidation, accompanied by a less-negative effect on the viscosity of the molten slag.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase formation in the CaO–Al 2 O 3 –ZnO system as an analogue to CaO–Al 2 O 3 –MgO in spinel containing refractories

Recently, gahnite (ZnAl 2 O 4 ) is gaining attraction as a potential refractory ceramic because of the similarity of its structure and properties with those of magnesium aluminate (MgAl 2 O 4 ) spinel refractories. Formation of MgO and hibonite solid solution (CaMg x Al 12−x O 19−0.5x ; 0 ≤ x ≤ 0.18), CAM-I (Ca 2 Mg 2−3x Al 28+2x O 46 (0 ≤ x ≤ 0.3), and CAM-II (CaMg 2−3x Al 16+2x O 27 , 0 ≤ x ≤ 0.2) phases with platelet and interlocking microstructure in the CaO–Al 2 O 3 –MgO ternary system significantly enhances the high temperature mechanical properties of refractory castables. The CaO–Al 2 O 3 –ZnO ternary system has been studied, for the first time to our knowledge, in a selected compositional range with reference to the CaO–Al 2 O 3 –MgO system from 1650°C to 1700°C. The formation of ZnO and hibonite solid solution (CaZn x Al 12−x O 19−0.5x ; 0 < x < 0.18), CAZ-I (Ca 2 Zn 2−3x Al 28+2x O 46 ; 0 ≤ x ≤ 0.3), and CAZ-II (CaZn 2−3x Al 16+2x O 27 ; 0 ≤ x ≤ 0.2) phases with platelet and interlocking morphology have been found. The crystal structures and lattice parameters of ZnO and hibonite solid solution, CAZ-I, and CAZ-II are comparable, respectively, with MgO and hibonite solid solution, CAM-I, and CAM-II. Furthermore, CAZ-I and CAZ-II phases also form due to reaction between hibonite (CaO·6Al 2 O 3 ) and ZnAl 2 O 4 .

calcium aluminate cement↗
DOE OSTI2021

Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations

In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al{sub 2}O{sub 3}-SiO{sub 2} (CMAS) and ternary CaO-Al{sub 2}O{sub 3}-SiO{sub 2} (CAS) glasses. Comparison of the simulation results with select experimental X-ray and neutron total scattering and literature data reveals that the MD-generated structures have captured the key structural features of these CMAS and CAS glasses. Based on the MD-generated structural representations, we have developed two structural descriptors, specifically (i) average metal oxide dissociation energy (AMODE) and (ii) average self-diffusion coefficient (ASDC) of all the atoms at melting. Both structural descriptors are seen to more accurately predict the relative glass reactivity than the commonly used degree of depolymerization parameter, especially for the eight synthetic CAS glasses that span a wide compositional range. Hence these descriptors hold great promise for predicting CMAS and CAS glass reactivity in alkaline environments from compositional information.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural changes correlated with magnetic spin state isomorphism in the S 2 state of the Mn 4 CaO 5 cluster in the oxygen-evolving complex of photosystem II

The Mn 4 CaO 5 cluster in photosystem II catalyzes the four-electron redox reaction of water oxidation in natural photosynthesis. This catalytic reaction cycles through four intermediate states (S i , i = 0 to 4), involving changes in the redox state of the four Mn atoms in the cluster. Recent studies suggest the presence and importance of isomorphous structures within the same redox/intermediate S-state. It is highly likely that geometric and electronic structural flexibility play a role in the catalytic mechanism. Among the catalytic intermediates that have been identified experimentally thus far, there is clear evidence of such isomorphism in the S2 state, with a high-spin (5/2) (HS) and a low spin (1/2) (LS) form, identified and characterized by their distinct electron paramagnetic resonance (EPR spectroscopy) signals. We studied these two S2 isomers with Mn extended X-ray absorption fine structure (EXAFS) and absorption and emission spectroscopy (XANES/XES) to characterize the structural and electronic structural properties. The geometric and electronic structure of the HS and LS S2 states are different as determined using Mn EXAFS and XANES/XES, respectively. The Mn K-edge XANES and XES for the HS form are different from the LS and indicate a slightly lower positive charge on the Mn atoms compared to the LS form. Based on the EXAFS results which are clearly different, we propose possible structural differences between the two spin states. As a result, such structural and magnetic redox-isomers if present at room temperature, will likely play a role in the mechanism for water-exchange/oxidation in photosynthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Impact of D1-V185 on the Water Molecules That Facilitate O 2 Formation by the Catalytic Mn 4 CaO 5 Cluster in Photosystem II

The oxidations of the O 2 -evolving Mn 4 CaO 5 cluster in Photosystem II are coupled to the release of protons to the thylakoid lumen via one or more proton egress pathways. These pathways are comprised of extensive networks of hydrogen-bonded water molecules and amino acid side chains. The hydrophobic residue, D1-V185, is adjacent to numerous water molecules in one of these pathways. The D1-V185N mutation dramatically slows O–O bond formation. This impairment has been attributed to a disruption of the hydrogen-bonded water molecules that are crucial for proton egress or whose rearrangement is required for catalysis. In this study, Fourier transform infrared spectroscopy was employed to characterize the impact of the D1-V185N mutation on the carboxylate groups and water molecules that form a network of hydrogen bonds in this putative proton egress pathway. By analyzing carboxylate stretching modes, carbonyl stretching modes of hydrogen-bonded carboxylic acids, O–H stretching modes of hydrogen-bonded water molecules, and D–O–D bending modes, we obtain evidence that the D1-V185N mutation perturbs the extensive network of hydrogen bonds that extends from Y Z to D1-D61 to a greater extent than any mutation yet examined but does not alter the water molecules that interact directly with D1-D61. The mutation also alters the environments of the carboxylate groups whose pK a values change in response to the S 1 to S 2 and S 2 to S 3 transitions. Lastly, the mutation alters the environment of the water molecule whose bending mode vanishes during the S 2 to S 3 transition, consistent with assigning the Ca 2+ -bound W3 as the water molecule that deprotonates and joins oxo bridge O5 during the S 2 to S 3 transition, possibly as the second substrate water molecule for O 2 formation.

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

One of the Substrate Waters for O 2 Formation in Photosystem II Is Provided by the Water-Splitting Mn 4 CaO 5 Cluster’s Ca 2+ Ion

During the catalytic step immediately prior to O–O bond formation in Photosystem II, a water molecule deprotonates and moves next to the water-splitting Mn 4 CaO 5 cluster’s O5 oxo bridge. Considerable evidence identifies O5 as one of the two substrate waters that ultimately form O 2 . The relocated oxygen, known as O6 or Ox, may be the second. It is currently debated whether O6 or Ox originates as the Mn-bound water denoted W2 or as the Ca 2+ -bound water denoted W3. To distinguish between these two possibilities, we analyzed the D–O–D bending mode of the water molecule that deprotonates/relocates to become O6/Ox. Here, we show that this D–O–D bending mode is not altered by the D1-S169A mutation. Previously, we showed that this D–O–D bending mode is altered substantially when Sr 2+ is substituted for Ca 2+ . Because Sr 2+ /Ca 2+ substitution alters this D–O–D bending mode but the D1-S169A mutation does not, we conclude that the water-derived oxygen that relocates and becomes O6/Ox derives from the Ca 2+ -bound W3. This conclusion provides an important constraint for proposed mechanisms of O–O bond formation in Photosystem II.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Study on Formation Mechanism of CaO-SiO{sub 2}-Based Inclusions in Saw Wire Steel

Attempts were made to elucidate the formation mechanism of CaO-SiO{sub 2}-based inclusions in saw wires by both laboratory experiments and industrial trials. The key point was to make clear the origin of CaO in such oxide inclusions. Probable origins of [Ca] in steel were first discussed, which can be taken into steel from the steel-slag reaction or ferrous alloy. As a result, slag-steel chemical reaction equilibrium was carefully evaluated at 1873 K (1600 °C) to classify the changes of dissolved aluminum ([Al]), total magnesium (Mg), and total calcium (Ca) in steel and the caused composition variations of inclusions. With the rise of slag basicity from 0.5 to 1.8, [Al] was remarkably increased from 0.00045 to 0.00139 mass pct, whereas Mg varied in the range of 0.00038 to 0.00048 mass pct. By contrast, Ca was constantly kept below 0.00003 mass pct. Accordingly, Al{sub 2}O{sub 3} and MgO in inclusions witnessed obvious rises from 5 to 23 mass pct and from 2 to 8 mass pct, respectively. By contrast, inclusions were free of CaO when slag basicity was below 1.5. With slag basicity further increased to 1.8, CaO witnessed a negligible rise to only 1.0 mass pct on average. This phenomenon agreed well with thermodynamic calculations, which revealed that chemical reaction between steel and CaO in slag (for example, between [Si] and CaO) was weak to hardly supplying sufficient [Ca] to steel to increase CaO in inclusions. Ca contained in ferrous alloys as contaminations was not the cause of CaO-SiO{sub 2}-based inclusions, either. The industrial trial results indicated that CaO-SiO{sub 2}-based inclusions have been readily produced in short time just after BOF tapping. Also, a percentage of them changed slightly with the proceeding of refining. Based on the good agreement of laboratory, industrial, and thermodynamics calculations results, it can be reasonably concluded that CaO-SiO{sub 2}-based inclusions in saw wire were exogenous particles from entrapped/emulsified top slag, but not products of slag-steel-inclusion chemical reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Crystal Phases Formed in a CaO-Fe 2 O 3 System Under a High Cooling Rate in Air

A CaO-Fe 2 O 3 system is a fundamental binary system for the iron ore sintering process. Although the basic reactions have been investigated since the 1960s, melting and solidification caused by the combustion of coke results in an unstable state owing to extreme temperature variations. In this study, using a hot thermocouple method, samples of 10 pct CaO-90 pct Fe 2 O 3 and 20 pct CaO-80 pct Fe 2 O 3 were melted on a thermocouple and quenched with several techniques. The obtained samples were precisely examined by XRD. It was found that the sample containing 10 pct CaO-90 pct Fe 2 O 3 changed to 10 pct CaO-13 pct FeO-77 pct Fe 2 O 3 under an oxygen partial pressure (P O 2 ) of 0.21 during melting. For the 10 pct CaO sample, the crystal phases found at a low cooling rate (509 K/s) were WF ss , C 4 WF 8 (C: CaO, W: FeO, F: Fe 2 O 3 ), and C 2 W 4 F 9 . When the sample composition was 20 pct CaO, the precipitated crystal phases were C 4 WF 4 , C 4 F 7 , and C 4 WF 8 . On the other hand, the crystal phases for high cooling rates (1590 and 7900 K/s) with 10 pct CaO were WF ss (solid solution of WF and F), F, and C 2 W 4 F 9 . The formation of the equilibrium phases WF ss , F, C 4 WF 4 , and C 4 WF 8 can be understood by examining the isothermal section of the phase diagrams, while the unstable phases C 2 W 4 F 9 and C 4 F 7 are discussed on the basis of the reactions under an equilibrium state.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of mechanical properties in a CaO added AZ31 magnesium alloy processed by equal-channel angular pressing

Processing through the application of equal-channel angular pressing (ECAP) is recognized as one of the attractive severe plastic deformation techniques where the processed bulk metals generally achieve ultrafine-grained microstructure leading to improved physical characteristics and mechanical properties. Magnesium has received much attention to date for its lightweight, high strength and excellent elasticity. Mg alloys with addition of CaO is reported to provide the successful casting procedure without usage of greenhouse gas, SF{sub 6}, whereas it is generally used for preventing the oxidation of Mg during casting. In the present investigation, a CaO added AZ31 (AZ31-CaO) magnesium alloy was processed by ECAP at elevated temepratures with a few steps of reduction which result in significant grain refinement to ~ 1.5 μm after 6 passes. Compression testing at room temperature demonstrated the AZ31-CaO alloy after ECAP showed enhanced yield strength more than the as-processed commercial AZ31 alloy while both alloys maintained ductility in spite of significant reduction in grain size. The improved strength in the AZ31-CaO alloy was attributed to the formation of fine Al{sub 2}Ca precipitates which experience breaking-up through ECAP and accelerate the microstructural refinement. Moreover, the preservation of ductility was attributed to the enhancement of strain hardening capability in the AZ31 alloy at room temperature. This study discusses the feasibility of using ECAP to improve both strength and ductility on magnesium alloys by applying the diagram describing the paradox of strength and ductility. - Highlights: • AZ31 and AZ31-CaO magnesium alloys were processed by ECAP up to 6 passes. • AZ31-CaO alloy after ECAP showed improved yield strength without losing ductility. • CaO in AZ31 forms fine Al{sub 2}Ca accelerating microstructural refinement during ECAP. • Feasibility of using ECAP was shown to improve both strength and ductility in Mg.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ni/NiO Reference Electrode Potential Measurements in Molten CaCl 2 –CaO

A direct oxide reduction (DOR) process is used to reduce PuO 2 to Pu metal via Ca metal. Molten CaCl 2 is commonly used as the electrolyte for this reaction. As the DOR reaction proceeds, CaO accumulates in the salt and must be measured in real-time to know when the reaction has gone to completion. Open circuit potential (OCP) was measured in this report between a reference electrode consisting of Ni/NiO contained in a MgO tube and a tungsten working electrode. Two methods of CaO additions were performed over several experiments, and both methods correlated to a 0.11 to 0.23 V decrease in OCP up to 14.4 wt% CaO. CaO concentrations were separately measured via sampling and acid-base titration. A plot of OCP versus concentration of CaO fits the Nernst equation with the CaO powder additions up to 5.2 wt% and also at the higher end of the CaO pellet concentration range. While the MgO tubes were observed to be structurally stable in the molten salt, scanning electron microscopy and energy dispersive X-ray spectroscopy showed that Mg in the tubes had been partially replaced with Ca.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Analysis of textural properties of CaO-based CO 2 sorbents by ex-situ USAXS

Here in this work, the micro-textural properties of CaO-based CO 2 sorbents prepared in a thermo-gravimetric reactor were investigated by ex situ synchrotron-based Small Angle X-ray Scattering (SAXS), Ultra Small Angle X-ray Scattering (USAXS) and Wide Angle X-ray Scattering (WAXS). Six sorbent samples were produced by calcination in vacuum at different temperatures and durations of the heating step; additionally, four partially carbonated samples were produced, after calcination in vacuum, at different CaO conversions. The scattering intensity profiles were analyzed by means of the Unified Fit model. Bimodal pore size distributions (micro-pores and meso-pores) were identified and the micro-textural properties (porosity, specific surface and pore radius of gyration) of each of the two pore populations were quantified both for the calcined and for the carbonated samples. The micro-textural properties of a few calcined samples were compared with N 2 -adsorption measurements. For each pore population, the trends of porosity, specific surface and pore radius of gyration, in addition to the pore number density and sphericity factor, were obtained versus time during the calcination and versus the CaO conversion during the carbonation. The relevance of micro-pores with respect to macro-pores was assessed both as far as the porosity impact on the CO 2 capture capacity and as far as the specific surface impact on the carbonation kinetics. For the calcined samples, the micro-textural properties of a partially calcined sample were compared with those of the completely calcined samples, and pore correlation distances were determined. Finally, for the carbonated samples, the specific surface per unit of particle volume results linearly dependent on the CaO conversion and, if expressed per unit of mass of unreacted CaO, does not change significantly for most of the CaO carbonation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal chemistry and phase equilibria of the CaO-½Ho 2 O 3 -CoO z system at 885 °C in air

Ini this work, the phase equilibrium diagram of the CaO-½Ho 2 O 3 -CoO z system was determined at 885 °C in air. This diagram offers compatibility relationships in the ternary oxide system that are essential for processing and for the understanding of properties of several thermoelectric phases in the system. Four three-phase regions and three solid solution tie-line regions were determined in the CaO-½Ho 2 O 3 -CoO z system. In the CaO-Ho 2 O 3 system, while a small solid solution region was identified for (Ho 1-x Ca x )O (3-z)/2 (0 ≤x ≤ 0.14), Ho was not present in the Ca site of CaO. Neither the reported Ho2CoO4 phase in the Ho 2 O-CoO z system nor the Ca-doped (Ho 1+x Ca1-x)CoO 4-z phase was present at 885 °C. No solid solution of the distorted perovskite, (Ho 1-x Cax)CoO 3-z , was established at this temperature. The CaO-CoO z system consists of two calcium cobaltate thermoelectric compounds. The 2D thermoelectric oxide, (Ca 3-x Ho x )Co 4 O 9-z (0 ≤x ≤ 0.5), has a misfit layered structure, and the 1D Ca 3 Co 2 O 6 consists of chains of alternating CoO 6 trigonal prisms and CoO 6 octahedra. Ca 3 Co 2 O 6 was found to be a stoichiometric compound. A comparison of the phase diagrams of the CaO -½ R 2 O 3 -CoO z (R = La, Nd, Eu, and Ho) systems is given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗