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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Mechanism of Macrosegregation Formation in Continuous Casting Slab: A Numerical Simulation Study

Solidified shell bulging is supposed to be the main reason for slab center segregation, while the influence of thermal shrinkage rarely has been considered. In this article, a thermal shrinkage model coupled with the multiphase solidification model is developed to investigate the effect of the thermal shrinkage, solidification shrinkage, grain sedimentation, and thermal flow on solute transport in the continuous casting slab. In this model, the initial equiaxed grains contract freely with the temperature decrease, while the coherent equiaxed grains and columnar phase move directionally toward the slab surface. The results demonstrate that the center positive segregation accompanied by negative segregation in the periphery zone is mainly caused by thermal shrinkage. During the solidification process, liquid phase first transports toward the slab surface to compensate for thermal shrinkage, which is similar to the case considering solidification shrinkage, and then it moves opposite to the slab center near the solidification end. It is attributed to the sharp decrease of center temperature and the intensive contract of solid phase, which cause the enriched liquid to be squeezed out. With the effect of grain sedimentation and thermal flow, the negative segregation at the external arc side (zone A1) and the positive segregation near the columnar-to-equiaxed transition at the inner arc side (position B1) come into being. Besides, it is found that the grain sedimentation and thermal flow only influence solute transport before equiaxed grains impinge with each other, while the solidification and thermal shrinkage still affect solute redistribution in the later stage.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Multilayer Model for Alumina Inclusion Transformation by Calcium in the Ladle Furnace

Calcium wire injection is widely used for modification of solid alumina inclusions to liquid or partially liquid calcium aluminate. In the present work, a multilayer growth model is proposed for modification of alumina inclusions. Diffusion through a multiphase product layer and mass transfer of solute through the boundary layer to the inclusion are taken into account in this model. It is assumed that the outer surface of the inclusion is thermodynamically in equilibrium with the local steel composition. The results show that the mass transfer of calcium through the boundary layer and within the inclusion is complete in a matter of seconds; furthermore, once the liquid calcium aluminate forms, it quickly consumes the other solid calcium aluminate phases. Because the calcium is so rapidly consumed by the inclusions, the rate of transformation in a calcium treatment process is controlled by the rate that calcium is supplied to the steel by the calcium bubbles.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantitative Comparison of Ternary Eutectic Phase-Field Simulations with Analytical 3D Jackson–Hunt Approaches

For the analytical description of the relationship between undercoolings, lamellar spacings and growth velocities during the directional solidification of ternary eutectics in 2D and 3D, different extensions based on the theory of Jackson and Hunt are reported in the literature. Besides analytical approaches, the phase-field method has been established to study the spatially complex microstructure evolution during the solidification of eutectic alloys. The understanding of the fundamental mechanisms controlling the morphology development in multiphase, multicomponent systems is of high interest. For this purpose, a comparison is made between the analytical extensions and three-dimensional phase-field simulations of directional solidification in an ideal ternary eutectic system. Based on the observed accordance in two-dimensional validation cases, the experimentally reported, inherently three-dimensional chain-like pattern is investigated in extensive simulation studies. The results are quantitatively compared with the analytical results reported in the literature, and with a newly derived approach which uses equal undercoolings. A good accordance of the undercooling–spacing characteristics between simulations and the analytical Jackson–Hunt apporaches are found. The results show that the applied phase-field model, which is based on the Grand potential approach, is able to describe the analytically predicted relationship between the undercooling and the lamellar arrangements during the directional solidification of a ternary eutectic system in 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Experimental Investigation of Gas/Slag/Matte/Tridymite Equilibria in the Cu-Fe-O-S-Si System in Controlled Gas Atmosphere: Experimental Results at 1523 K (1250 °C) and P(SO{sub 2}) = 0.25 atm

To assist in the optimization of copper smelting and converting processes, accurate new measurements of the phase equilibria of the Cu-Fe-O-S-Si system have been undertaken. The experimental investigation was focused on the characterization of gas/slag/matte/tridymite equilibria in the Cu-Fe-O-S-Si system at 1523 K (1250 °C), P(SO{sub 2}) = 0.25 atm, and a range of P(O{sub 2})s. The experimental methodology, developed in PYROSEARCH, includes high-temperature equilibration of samples on substrate made from the silica primary phase in controlled gas atmospheres (CO/CO{sub 2}/SO{sub 2}/Ar) followed by rapid quenching of the equilibrium condensed phases and direct measurement of the phase compositions with electron-probe X-ray microanalysis (EPMA). The data provided in the present study at 1523 K (1250 °C) and the previous study by the authors at 1473 K (1200 °C) has enabled the determination of the effects of temperature on the phase equilibria of the multicomponent multiphase system, including such characteristics as the chemically dissolved copper in slag and Fe/SiO{sub 2} ratio at silica saturation as a function of copper concentration in matte. The new data will be used in the optimization of the thermodynamic database for the copper-containing systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermodynamic Modeling and Optimization of the Copper Flash Converting Process Using the Equilibrium Constant Method

Based on the principle of multiphase equilibrium, a mathematical model of the copper flash converting process was established by the equilibrium constant method, and a computational system was developed with the use of MetCal software platform. The mathematical model was validated by comparing simulated outputs, industrial data, and published data. To obtain high-quality blister copper, a low copper content in slag, and increased impurity removal rate, the model was then applied to investigate the effects of the operational parameters [oxygen/feed ratio (R{sub OF}), flux rate (R{sub F}), and converting temperature (T)] on the product weights, compositions, and the distribution behaviors of impurity elements. The optimized results showed that R{sub OF}, R{sub F}, and T should be controlled at approximately 156 Nm{sup 3}/t, within 3.0 pct, and at approximately 1523 K (1250 °C), respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Numerical Simulation of Slag Eye Formation and Slag Entrapment in a Bottom-Blown Argon-Stirred Ladle

A transient mathematical model is developed for simulating the bubble-steel-slag-top gas four-phase flow in a bottom-blown argon-stirred ladle with a 70-ton capacity. The Lagrangian discrete phase model (DPM) is used for describing the moving behavior of bubbles in the steel and slag. To observe the formation process of slag eye, the volume of fluid (VOF) model is used to track the interfaces between three incompressible phases: metal/slag, metal/gas, and slag/gas. The complex multiphase turbulent flow induced by bubble-liquid interactions is solved by a large eddy simulation (LES) model. Slag eye area and slag droplet dispersion are investigated under different gas flow rates. The results show that the movement of bubbles, formation and collapse of slag eye, volatility of steel/slag interface and behavior of slag entrapment can be properly predicted in the current model. When the gas flow rate is 300 L/min, the circulation driven by the bubble plume will stir the entire ladle adequately and form a slag eye of the right size. At the same time, it will not cause strong erosion to the ladle wall, and the fluctuation of the interface is of adequate intensity, which will be helpful for improving the desulfurization efficiency; the slag entrapment behavior can also be decreased. Interestingly, with the motion of liquid steel circulation, the collision and coalescence of dispersed slag droplets occur during the floating process in the vicinity of the wall.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation on the Fluid Flow and Decarburization Process in the RH Process

In the current study, mathematical models were developed to predict the fluid flow and motion of gas bubbles in the RH degasser. The multiphase model volume of fluid was employed to simulate the free surface in the vacuum chamber, while injected argon bubbles were treated as discrete-phase particles and tracked using the discrete-phase model. The expansion of argon bubbles was considered. The variation of the liquid level in the vacuum chamber and the effect of the number of nozzles on the recirculation rate were discussed in detail. The optimal number of nozzles was 6. Furthermore, the decarburization process was simulated by considering three reaction sites: the free surface, inner sites of the liquid steel in the vacuum chamber, and the bubble surface. The carbon contents predicted by the decarburization model were well validated by the measured results in the literature. The effect of the gas flow rate on the decarburization process was also investigated. With the increasing gas flow rate, the carbon content gradually decreased, and then reached the steady state. The optimal gas flow rate was 2400 L/min, which was explained by the comparison of the decarburization rate constants. Meanwhile, the decarburization reaction was in a quick decarburization stage for the first 7 minutes, and for the next 13 minutes, the decarburization rate constant rapidly decreased.

42 ENGINEERING↗
DOE OSTI2018

Similarity Criteria for the Study of Removal of Spherical Non-metallic Inclusions in Physical Models of Continuous Casting Tundishes: A More Fundamental Approach

Physical modeling is widely used for studying steelmaking processes. The accuracy of this technique depends on the use of appropriate similarity criteria during experimental design. The present work deduced rigorously the similarity criteria for the study of spherical non-metallic inclusions in isothermal physical models of tundishes. Initially, macroscopic quantities were used to simplify the multiphase problem. Then, the similarity criteria were obtained from the dimensionless form of the exact equation of motion for an inclusion in Stokes regime. The validity range of these criteria was discussed and they were compared with common literature practice. Some practical considerations were also presented. This work clarifies various implicit assumptions usually adopted in literature. Additionally, a restrictive criterion to choose the density of the inclusion simulating particles was obtained, which can be satisfied, for example, by hollow glass particles in water models. This criterion is necessary to adequately describe the inclusion motion in regions where fluid elements suffer strong acceleration (e.g., inside nozzles, near flow controllers or in the entering fluid jet). Moreover, it was established an upper limit for the concentration of particles injected in the inlet nozzle of physical models, which do not simulate the phenomenon of inclusion aggregation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fluid Flow, Dissolution, and Mixing Phenomena in Argon-Stirred Steel Ladles

In the current study, the multiphase fluid flow in argon-stirred steel ladles is simulated using an Eulerian–Lagrangian two-phase approach. The momentum source and the turbulent kinetic energy source due to the motion of the bubble are considered for the liquid phase. Argon bubbles are treated as discrete phase particles, and the interfacial forces between the bubbles and the liquid phase; the dependence of the gas density and the bubble diameter on the temperature and the static pressure; and the bubble size distribution are considered. When the fluid flow reaches the quasi-steady state, the ferroalloy melting and mixing phenomena is also modeled. The melting time and the trajectory length of each ferroalloy particle are recorded using a user-defined function (UDF). Local mixing time is predicted in the entire computational domain by checking the mixing criteria in every cell. The effects of gas flow rate, porous plug location, and separation angle of two porous plugs on the fluid flow and the mixing phenomena are investigated. The results show that the flow intensity increases, and the mixing time decreases with the increasing gas flow rate. The optimal porous plug’s radial position with one porous plug is 0.50R for its best mixing condition. When two porous plugs are adopted, the separation angle of 90 deg is recommended to improve the flow field and mixing phenomena.

42 ENGINEERING↗
DOE OSTI2019

Inclusion Characterization and Formation Mechanisms in Spring Steel Deoxidized by Silicon

To elucidate the mechanism of formation of inclusions in microalloyed spring steel deoxidized by Si, their number, morphology, and chemical compositions were analyzed by electron probe X-ray microanalysis. Wavelength-dispersive spectrometry and Monte Carlo simulation were used to confirm the existence of inherent FeO in the inclusions. Additions of Nb and V did not have an observable influence on the formation of inclusions. Based on the major chemical compositions, the inclusions in spring steel were classified into four types: CaO-SiO{sub 2}, Al{sub 2}O{sub 3}-SiO{sub 2}, Al{sub 2}O{sub 3}-SiO{sub 2}-CaO, and MnS. Most CaO-SiO{sub 2} inclusions were around 10 μm in diameter, with their composition close to that of the refining slag and liquidus temperatures all below 1400 °C. The Al{sub 2}O{sub 3}-SiO{sub 2} inclusions were mainly attributed to deoxidization products. They were usually multiphased with liquidus temperatures higher than 1500 °C and smaller than 10 μm in diameter. Most Al{sub 2}O{sub 3}-SiO{sub 2}-CaO inclusions with high Al{sub 2}O{sub 3} and SiO{sub 2} contents originated from the coalescence of CaO-SiO{sub 2} and Al{sub 2}O{sub 3}-SiO{sub 2} inclusions; those with high CaO and SiO{sub 2} contents were considered to form via reduction of CaO-SiO{sub 2} inclusions by Al dissolved in the steel.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Tool Temperature on Microstructure and Properties of Tailored Hot Stamping Components

Traditional boron steel hot stamping technology can achieve components with full martensite and tensile strength of 1500 MPa. However, fully martensitic hot stamped components exhibit very low level of ductility and are rarely used in energy absorbing structures. Hot stamping with segmented heating and cooling tool can obtain multiphase quenched structures and the tailored mechanical properties. Hot stamping experiment of U-shape component was performed with segmented heating and cooling tool. Mechanical properties of the formed component were measured, and scanning electron microscope and color tint etching were used to quantify the quenched phases achieved under different tool temperatures. The results showed that hardness value decreased from 470 to 230 HV and tensile strength reduced about 50% from 1406 to 730 MPa and elongation increased from 4.19 to 10.20% as tool temperatures increased from 25 to 500 °C. Meanwhile, martensite decreased from 85 to 30% and bainite increased from 12 to 55%, and there was also a small increase in ferrite. In order to get the influence of quenched phases on the strength and hardness of tailored hot stamped component, linear fitting optimization was used to establish mathematical models for area fraction of quenched phases and strength and hardness.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Surface Treatment on High-Temperature Oxidation Behavior of IN 713C

The effects of surface preparations on oxidation kinetics and oxide scale morphology for the commercially available Ni-based superalloy IN 713C have been investigated. The ground and polished samples were exposed in air at 800-1100 °C. The ground specimens were found to demonstrate lower oxidation kinetics compared to those after polishing. The grinding also affected the oxide scale morphology, resulting in a protective alumina scale, while the polished samples developed Ni-/Cr-rich mixed oxides on the surface. Better oxidation resistance of the ground surfaces is related to a higher concentration of defects in the near-surface region introduced by cold working. These defects facilitate the outward transport of the scale-forming element Al and thus are beneficial for protective oxidation. The oxidation mechanism at lower temperatures was introduced. The model based on the generalized Darken method and multiphase approximation was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Low-Cost Lightweight Entropic Alloy with High Strength

In this study, a series of lightweight Al–Mg system entropic alloys containing Zn, Cu, and Si were designed based on the order/disorder or entropy, and eutectic concepts. The alloys of Al{sub 58.5}Mg{sub 31.5}Zn{sub 4.5}Cu{sub 4.5}Si{sub 1}; Al{sub 63}Mg{sub 27}Zn{sub 4.5}Cu{sub 4.5}Si{sub 1}; Al{sub 66.7}Mg{sub 23.3}Zn{sub 4.5}Cu{sub 4.5}Si{sub 1}; Al{sub 80}Mg{sub 14}Zn{sub 2.7}Cu{sub 2.7}Si{sub 0.6}; Al{sub 85}Mg{sub 10.5}Zn{sub 2.025}Cu{sub 2.025}Si{sub 0.45}; and Al{sub 90}Mg{sub 7}Zn{sub 1.35}Cu{sub 1.35}Si{sub 0.3} were prepared by induction melting under a high-purity argon atmosphere and then casted into stainless steel molds. The microstructures which were tested in the as-cast state exhibited multiphases and contained apparent volume fractions of intermetallic compounds and solid solutions. Then, the compressive mechanical properties of the alloys were measured, and high fracture strengths of 577, 677, 590, 498, 814, and 794 MPa, respectively, were determined. Strong hardening phenomena were observed in the Al{sub 80}Mg{sub 14}Zn{sub 2.7}Cu{sub 2.7}Si{sub 0.6}, Al{sub 85}Mg{sub 10.5}Zn{sub 2.025}Cu{sub 2.025}Si{sub 0.45}, and Al{sub 90}Mg{sub 7}Zn{sub 1.35}Cu{sub 1.35}Si{sub 0.3} alloys at room temperature, with amazing plasticity percentages of 13.8, 24.8, and 32.7%, respectively. The property differences in the lightweight alloys were analyzed using the following parameters: the critical values of the enthalpy of mixing; atomic size differences; ratio of entropy to enthalpy; valence electron concentration (VEC); and Pauling electronegativity difference. Finally, three of the aforementioned parameters (atomic size difference, enthalpy of mixing, and Pauling electronegativity difference) were regarded in this study as the crucial rules for the lightweight multicomponent alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Oxidation Resistance of Ti-Al-Cr-Nb-Based High-Entropy Alloys in Air at 1073 K

The effects of prolonged exposure to air at 1073 K on Al20Cr25Nb20Ti20Zr15 and Al20Cr25Nb19Ti20Zr15Y1 (at.%) high-entropy alloys (HEAs) were investigated in this work. Combined scanning electron microscopy and energy-dispersive x-ray spectroscopy (SEM–EDS) analysis revealed that scales containing all major elements in the systems are formed during the oxidation process. Thermogravimetric analysis carried out under the above-mentioned corrosive conditions indicates an initial parabolic kinetics course in the case of the sample with 1 at.% Y addition. However, after a certain period of time, the correlation between mass gain per unit surface area and time becomes linear. In the other case, oxidation proceeds according to the parabolic rate law for the entire process duration. The addition of 1 at.% Y decreases the parabolic rate constants by 1 order of magnitude, thereby improving the chemical stability of the studied Al-Cr-Nb-Ti-Zr system. This is confirmed by visual evaluation, as well as SEM–EDS cross-sectional analysis. Additionally, x-ray diffraction studies indicate that a multiphase oxide scale is formed on the metallic core of both samples. This means that selective oxidation does not occur and all constituent elements took part in the reaction. Taking all of the above into account, it can be concluded that more research is required to fully understand and improve the corrosion resistance of Ti-Al-Cr-Nb-based HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Review of Computational Capabilities and Requirements in High-Resolution Simulation of Nonferrous Pyrometallurgical Furnaces

We report that tremendous progress has been made over the last several decades in improving the pyrometallurgical processing routes of nonferrous metals, such as aluminum, copper, and lead. Advances in the numerical modeling of pyrometallurgical processes has aided in these improvements by providing a better understanding of the complex transport phenomena occurring in modern furnaces. However, there is a need for a comprehensive discussion of the numerical modeling of a primary and a secondary nonferrous pyrometallurgical furnaces. This review provides such a discussion by surveying recent attempts at capturing the physico-chemical phenomena occurring within these furnaces, including gas-phase combustion, melting/smelting, and multiphase heat- and mass-transfer with the molten phases. This work then identifies a complete set of approaches for simulating these types of furnaces and provides recommendations for applying high-resolution numerical tools towards full-furnace simulation. By identifying gaps in the current state of the art, this review offers suggestions for future developments in commercial codebases, outlining the path to fulfilling the promise of CFD-enabled pyrometallurgy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interactive Exploration of High-Dimensional Phase Diagrams

High-dimensional thermodynamic phase stability databases are becoming increasingly common due to the convergence of three recent trends: (i) the widespread interest in so-called “high-entropy” alloys, (ii) the availability of high-throughput computational assessments of phase stability in broad composition spaces and (iii) the ongoing development of ever-increasingly broad, multicomponent, multiphase CALPHAD databases. Although automated computational tools can readily process such high-dimensional data, scientists are often unable to visualize the relevant phase relations, an ability that is crucial to gaining an intuitive understanding of the stability constraints governing materials design. The present work addresses this need by providing algorithms that enable the interactive exploration of phase equilibria in high-dimensional spaces. These algorithms concentrate the complex nonlinear nonsmooth optimization needed into a preprocessing step that generates a large number of high-dimensional yet elementary graphical primitives. Furthermore, these primitives can then be cross-sectioned to yield 3-dimensional views in a computationally efficient manner that enables an interactive exploration of high-dimensional spaces. All of these operations are highly parallelizable, thus facilitating scaling of this method to large data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Volume fraction determination of the annular three-phase flow of gas-oil-water using adaptive neuro-fuzzy inference system

The use of adaptive neuro-fuzzy inference system (ANFIS) has been reported for predicting the volume fractions in a gas–oil–water multiphase system. In fact, the volume fractions in the annular three-phase flow are measured based on a dual energy metering system consisting of {sup 152}Eu and {sup 137}Cs and one NaI detector using ANFIS. Since the summation of volume fractions is constant, therefore ANFIS must predict only two volume fractions. In this study, three ANFIS networks are applied. The first is utilized to predict the gas and water volume fractions. The next one is applied to predict the gas and oil, and the last one is used to predict the water and oil volume fractions. In the next step, ANFIS networks must be trained based on numerically obtained data from MCNP-X code. Then, the average testing errors of these three networks are computed and compared. The network with the least error has been selected as the best predictor model.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Multicomponent gas mixture parametric CFD study of condensation heat transfer in small modular reactor system safety

Safety is always the primary concern for designing and analyzing nuclear reactor systems. The requirements for the safety margin for advanced small modular reactor (SMR) systems are targeted even higher than the conventional commercial large-scale nuclear reactors incorporating the passive and inherent safety systems. The SMR systems are designed with the condensation passive containment cooling system (PCCS), which plays a critical role in removing reactor heat during a steam release accident case. However, the presence of non-condensable gas (NCG), like air, reduces the heat transfer performance. This physics phenomenon becomes multifactorial for nuclear reactor containment during a fuel failure accident case that releases hydrogen gas. Besides, the mixture component of steam-air-hydrogen varies in reactor accident cases, which need simulation and validation keeping parameters of importance. Reviews showed that previous studies for SMR’s PCCCS did not cover the condensation heat transfer (CHT) in the presence of multicomponent NCG mixture parametric computational fluid dynamics (CFD) simulation and validation, making a research gap in the SMR design safety. A comprehensive CHT parametric CFD study was performed for SMR PCCS to fill this research gap. This study used experimental data as simulation 3D physics domain inlet and outlet boundary conditions. However, the wall boundary conditions were constant temperature, curve-fit, and annular coolant for verifying the turbulence models. Parametric simulations were performed, verified, and optimized for steam-NCGs mixtures. The multicomponent gases, multiphase mixtures, and fluid film condensation models were applied with associated turbulence models. The results of the parametric study were evaluated for realistic reactor conditions. Results showed that parametric study provided critical insight about the dependency of multicomponent gas mixture parameters that supports reactor safety design, analysis, and licensing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗