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Showing 1 to 20 of 23 for “"CALPHAD"”.
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CALPHAD modeling of phase diagram boundaries for binary 2-amino-2-methyl-1,3-propanediol (AMPL) and tris(hydroxymethyl) aminomethane (TRIS) system
… binary AMPL-TRIS system was calculated using the CALPHAD approach. Thermo-Calc, TCC software was used to fit the experimental phase diagram data by simultaneous optimization of thermodynamic properties of pure components and phase equilibria data available in the literature, and also calculated in …
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Thermodynamic modelling as applied to the development of TRIP-Matrix-Composite materials: The Fe–Mg–Mn–Ti–Zr–O system
… parameters of the aforementioned systems using CALPHAD approach. The thermodynamic calculations have been performed to predict interfacial reactions within the composite material as well as to made recommendations for the design and further development of production processes for …
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Ab initio výpočty křivek rozpustnosti tuhých roztoků
… daty, které byly zprostředkovány metodou CALPHAD a vyobrazeny jednotlivé příspěvky k celkové energii. Výsledky získané v této práci podhodnocují experimentální hodnoty teplot rozpustnosti jednotlivých tuhých roztoků řádově o stovky Kelvinů.
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Machine learning approach to model the microstructure and strength of nickel superalloys
… be just as good at interpolation as traditional CALPHAD models, with advantages in speed, retrainability, incorporation of non-equilibrium effects, and the effective inclusion of computational data. By incorporating domain knowledge, it is shown that such GPR models can extrapolate into regions …
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Untersuchung von Phasengleichgewichten in den Systemen Cu-O und Fe-Sm-Zr-Mo unter Verwendung von experimentellen Analyseverfahren und Computersimulation
… einzelnen Systeme und ihrer Subsysteme nach der CALPHAD-Methode werden die Stöchiometrie der einzelnen Phasen, ihre Phasenanteile in den jeweiligen Legierungen sowie ihre druckabhängige und thermische Stabilität unter angenäherten Gleichgewichtsbedingungen betrachtet. Zusammen mit den …
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Predicting microstructural heterogeneities in the laser powder bed fusion of γ′ strengthened nickel-base superalloys
… comprises three different numerical methods: (1) CALPHAD approach, (2) finite element analysis (FEA), and (3) multi-phase field modelling. CALPHAD-based models were utilised to explore how alloying additions affect the material's printability properties due to changes in phase transitions, …
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Thermophysical and Thermochemical Property Measurement and Prediction of Liquid Metal Titanium Alloys with Applications in Additive Manufacturing
… are generated for binary Ti-Al, and compared to CALPHAD results while viscosity and density values of liquid titanium were calculated via molecular dynamics and compared to experimental values. The test and simulation procedure developed provides a framework for the development of new and …
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Transition metal gettering studies and simulation for the optimization of silicon photovoltaic device processing
… a p-type Si wafer and a molten Al layer by the Calphad method and use these results to estimate the thermodynamic driving force for redistribution of Fe into the Al layer. We simulate gettering treatments of supersaturated levels of Fe contamination in Si samples with FeSi2 and Al contacts and …
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Design Strategies for Improving the Oxidation Resistance of Multi-Principal Element Alloys
… Superalloy (HESAs) were developed usingthe CALPHAD approach, particularly to study the impact of microstructure and chemistryon high temperature oxidation behavior. The volume fraction and precipitate size were foundto have a significant impact on scale formation and the resulting parabolic …
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Crystal growth and perfection of selected intermetallic and oxide compounds
… and EPMA and partially combined with CALPHAD calculations.
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Irradiation-induced nanoclusters and their evolution in compound forming ni-base and cu-base alloys
… is predicted by thermodynamic calculations using CALPHAD method. 3) I employed the same strategy to the Cu-Nb-Si system, where the immiscibility between Cu and Nb is less strong than Cu-Mo, and the Nb forms various stable silicides with Si. Si-rich Nb-Si clusters were still induced by RT Kr …
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Structural and thermodynamic properties of sodium actinide ternary oxides
… for the Np-O system was then developed using the CALPHAD method. This is particularly relevant since it is envisaged to incorporate minor actinides into the fuel to minimize the nuclear waste inventory. The poorly known structures of the Na- Np-O and Na-Pu-O phases diagrams, i.e., tetravalent …
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Compositional Exploration and Microstructural- Environmental Evaluation of Alloys for Glass Vitrification Applications
… system in accommodating higher Si contents, a CALPHAD-guided Fe-Cr-Si alloy series was developed. These alloys were designed to exploit the wide α-Fe + Cr3Si phase field and accommodate high Cr (15-21 at.%) and Si (24 at.%) contents. After solution heat treatment at 1200°C, all alloys formed …
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Phase stability and the Portevin-Le Chatelier effect in Cr-Mn-Fe-Co-Ni High-Entropy Alloys
… of thermodynamic predictions from the latest CALPHAD databases. Whilst the predictions generally provided a close approximation of the observed phase equilibria, inaccuracies were common, especially at lower temperatures. Phase stability investigations also served to identify thermodynamically …
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Phase-and-Defect Diagrams for Polycrystalline Grain Boundary Segregation
… for incorporating those estimates into existing CALPHAD methodology, allowing the production of phase-and-defect diagrams for segregated polycrystals. In doing so, I hope that this work will improve the community’s ability to engineer stable nanocrystalline alloys and other defect states in the …
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Ni-Al-Ta alloys for high temperature abrasive coatings
… precipitation was observed in the CMSX-4. A CALPHAD-based model, using Thermo-Calc and DICTRA, developed for this system was able to predict the concentration profiles across the diffusion couple at 1000 °C. However, the model predictions were poor at higher temperatures due to the limited …
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Development of new coating alloys
… Icorr, Ecorr, and TL attributes of coatings. For CALPHAD (Calculation of Phase Diagrams) modeling, elements such as Zn, Mg, Al, Sn, Bi, Ga, and In were chosen after an initial screening. This screening assessed factors like the availability of thermodynamic databases, toxicity, flammability, and …
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Behaviour of Critical Metals During Smelting of Copper Concentrates from Olympic Dam Plant, South Australia
… subsystems in the Ce-Si-P-O system using the CALPHAD approach, using input from published experimental data. This leads to refinement/prediction of the Ce2O3-P2O5 phase diagram for which experimental data is scarce even if this chemical system is highly relevant for monazite precipitation from …
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Cast Metal-Ceramic Composite Lattice Structures for Lightweight, Energy Absorbing, and Penetration Resistant Applications
… for this alloy system. Hence, we used the CALPHAD method to calculate all the datasets needed to perform the mold filling and solidification simulation. Several of these calculations were validated experimentally. The location and severity of porosity between the model and the casting were …
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Investigation effect of external stress on hydrogen solvus in a zircaloy-4 fuel cladding alloy: application of in situ diffraction technique and mesoscale phase-field simulation
… modeling to understand this disagreement. The CALPHAD- based phase-field code Hyrax was used to quantitatively model the hydrogen solvus in a zirconium solution. Hyrax was built on the finite element framework MOOSE and was specifically developed for the binary zirconium-hydrogen system. We …
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