Relevant bibliographies by topics / CALPHAD modeling

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers
  5. Reports

Academic literature on the topic 'CALPHAD modeling'

Author: Grafiati
Published: 21 February 2024

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Journal articles on the topic "CALPHAD modeling"

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He, Yan-Lin, Xiao-Gang Lu, Na-Qiong Zhu, and Bo Sundman. "CALPHAD modeling of molar volume." Chinese Science Bulletin 59, no. 15 (March 11, 2014): 1646–51. http://dx.doi.org/10.1007/s11434-014-0218-5.

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Söderlind, Per, Alexander Landa, Emily E. Moore, Aurélien Perron, John Roehling, and Joseph T. McKeown. "High-Temperature Thermodynamics of Uranium from Ab Initio Modeling." Applied Sciences 13, no. 4 (February 7, 2023): 2123. http://dx.doi.org/10.3390/app13042123.

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We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution.
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Honarmandi, Pejman, Noah H. Paulson, Raymundo Arróyave, and Marius Stan. "Uncertainty quantification and propagation in CALPHAD modeling." Modelling and Simulation in Materials Science and Engineering 27, no. 3 (March 18, 2019): 034003. http://dx.doi.org/10.1088/1361-651x/ab08c3.

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Sulzer, Sabin, Magnus Hasselqvist, Hideyuki Murakami, Paul Bagot, Michael Moody, and Roger Reed. "The Effects of Chemistry Variations in New Nickel-Based Superalloys for Industrial Gas Turbine Applications." Metallurgical and Materials Transactions A 51, no. 9 (June 22, 2020): 4902–21. http://dx.doi.org/10.1007/s11661-020-05845-7.

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Abstract Industrial gas turbines (IGT) require novel single-crystal superalloys with demonstrably superior corrosion resistance to those used for aerospace applications and thus higher Cr contents. Multi-scale modeling approaches are aiding in the design of new alloy grades; however, the CALPHAD databases on which these rely remain unproven in this composition regime. A set of trial nickel-based superalloys for IGT blades is investigated, with carefully designed chemistries which isolate the influence of individual additions. Results from an extensive experimental characterization campaign are compared with CALPHAD predictions. Insights gained from this study are used to derive guidelines for optimized gas turbine alloy design and to gauge the reliability of the CALPHAD databases.
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Chen, Ming, Bengt Hallstedt, and Ludwig J. Gauckler. "CALPHAD modeling of the La2O3–Y 2O3 system." Calphad 29, no. 2 (June 2005): 103–13. http://dx.doi.org/10.1016/j.calphad.2005.06.006.

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Steinbach, I., B. Böttger, J. Eiken, N. Warnken, and S. G. Fries. "CALPHAD and Phase-Field Modeling: A Successful Liaison." Journal of Phase Equilibria and Diffusion 28, no. 1 (April 28, 2007): 101–6. http://dx.doi.org/10.1007/s11669-006-9009-2.

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Liu, Zi-Kui. "First-Principles Calculations and CALPHAD Modeling of Thermodynamics." Journal of Phase Equilibria and Diffusion 30, no. 5 (September 3, 2009): 517–34. http://dx.doi.org/10.1007/s11669-009-9570-6.

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Joubert, J. M. "CALPHAD Modeling of Metal–Hydrogen Systems: A Review." JOM 64, no. 12 (October 11, 2012): 1438–47. http://dx.doi.org/10.1007/s11837-012-0462-6.

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Sundman, Bo, Qing Chen, and Yong Du. "A Review of Calphad Modeling of Ordered Phases." Journal of Phase Equilibria and Diffusion 39, no. 5 (August 20, 2018): 678–93. http://dx.doi.org/10.1007/s11669-018-0671-y.

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Luo, Chunhui, Karin Hansson, Zhili Song, Debbie Ågren, Ewa Sjöqvist Persson, Fredrik Cederholm, and Changji Xuan. "Modelling Microstructure in Casting of Steel via CALPHAD-Based ICME Approach." Alloys 2, no. 4 (November 28, 2023): 321–43. http://dx.doi.org/10.3390/alloys2040021.

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Integrated computational materials engineering (ICME) is emerging as an increasingly powerful approach to integrate computational materials science tools into a holistic system and address the multiscale modeling challenges in the processing of advanced steels. This work aims at incorporating macroscopic model (finite element-based thermal model) and microscopic model (CALPHAD-based microstructure model), building an industry-oriented computational tool (MICAST) for casting of steels. Two case studies were performed for solidification simulations of tool steel and stainless steel by using the CALPHAD approach (Thermo-Calc package and CALPHAD database). The predicted microsegregation results agree with the measured ones. In addition, two case studies were performed for continuous casting and ingot casting with selected steel grades, mold geometries and process conditions. The temperature distributions and histories in continuous casting and ingot casting process of steels were calculated using in-house finite-element code which is integrated in MICAST. The predicted temperature history from the casting process simulation was exported as input data for the DICTRA simulation of solidification. The resulting microsegregation by the DICTRA simulation can reflect the microstructure evolution in the real casting process. Current computational practice demonstrates that CALPHAD-based material models can be directly linked with casting process models to predict location-specific microstructures for smart material processing.
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Dissertations / Theses on the topic "CALPHAD modeling"

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Smith, Andrew Logan Mr. "Thermodynamic Evaluation and Modeling of Grade 91 Alloy and its Secondary Phases through CALPHAD Approach." FIU Digital Commons, 2018. https://digitalcommons.fiu.edu/etd/3773.

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Grade 91 (Gr.91) is a common structural material used in boiler applications and is favored due to its high temperature creep strength and oxidation resistance. Under cyclic stresses, the material will experience creep deformation eventually causing the propagation of type IV cracks within its heat-affected-zone (HAZ) which can be a major problem under short-term and long-term applications. In this study, we aim to improve this premature failure by performing a computational thermodynamic study through the Calculation of Phase Diagram (CALPHAD) approach. Under this approach, we have provided a baseline study as well as simulations based on additional alloying elements such as manganese (Mn), nickel (Ni), and titanium (Ti). Our simulation results have concluded that high concentrations of Mn and Ni had destabilized M23C6 for short-term creep failure, while Ti had increased the beneficial MX phase, and low concentrations of nitrogen (N) had successfully destabilized Z-phase formation for long-term creep failure.
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Di, Napoli Paolo. "Modélisation des évolutions microstructurales par changement de phases dans les alliages de titane [bêta] - métastables." Thesis, Vandoeuvre-les-Nancy, INPL, 2010. http://www.theses.fr/2010INPL070N/document.

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Un modèle a été développé pour prédire les cinétiques de transformation de phase beta → alpha dans les alliages de titane multi constitués au cours de chemins thermiques complexes. Il repose sur : (i) une simplification de la représentation géométrique des différentes morphologies communément observées dans ces alliages (grains parents bêta, phase α(allotriomorphe) aux joints des grains parents, colonies de phase α, précipités α intragranulaires) ; (ii) des lois analytiques de germination et de croissance pour les diverses morphologies de phase α; (iii) l’hypothèse d'équilibre local aux interfaces β/α, décrite par un approche de type CalPhad ; (vi) des bilans moyens de soluté dans chaque morphologie. Nous obtenons ainsi pour chaque morphologie, les cinétiques de transformation, les évolutions de leurs tailles moyennes, et enfin les évolutions de leur composition moyenne. Nous présentons tout d’abord les calculs réalisés pour un alliage ternaire TiVO, afin de montrer les potentialités du modèle. L’analyse des résultats met en avant l’influence respective de la diffusion des solutés dans les deux phases, de la morphologie des précipités formés sur la cinétique de croissance comme sur la composition moyenne des grains formés tant pour une transformation en condition isotherme qu’au cours d’un refroidissement continu ou encore d’une séquence complexe de traitement thermique (refroidissement, chauffage, refroidissement). Le modèle a également été utilisé pour calculer les cinétiques de transformation pour l’alliage industriel Ti17 et ainsi comparer les résultats calculés aux résultats expérimentaux (cinétique et microstructures)
A model has been developed which is able to predict the kinetics of beta → alpha transformation in industrial multi component titanium alloys during complex heat treatments. The model is based on: (i) a simple geometric representations of the different morphologies commonly observed in these alloys (parent α grains, α allotriomorphs (at grain boundaries), αcolonies and intragranular α precipitates); (ii) analytical nucleation and growth laws for each morphology of α phase; (iii) the assumption of local equilibrium at interfaces, handled within the CalPhaD framework; (iv) averaged solute balances in each morphology. Diffusion of solutes in both phases is considered. We thus obtain the transformation kinetics as well as mean size parameters and mean chemical composition for each morphology of the product α phase (at grain boundaries, colonies and intragranular precipitates. Calculations performed are at first presented for a ternary TiVO alloy emphasizing the potentialities of the model. The relationships between growth conditions, role of diffusion in each phase, and chemical composition for each morphology are analyzed upon isothermal holdings, cooling from the beta phase field and more complex cooling-heating sequence. The model is further used on the Ti17 industrial and results are compared to experimental transformation kinetics and microstructures
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Ricciardi, Denielle E. "Uncertainty Quantification and Propagation in Materials Modeling Using a Bayesian Inferential Framework." The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1587473424147276.

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Asp, Grönhagen Klara. "Phase-field modeling of surface-energy driven processes." Doctoral thesis, KTH, Metallografi, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-11036.

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Surface energy plays a major role in many phenomena that are important in technological and industrial processes, for example in wetting, grain growth and sintering. In this thesis, such surface-energy driven processes are studied by means of the phase-field method. The phase-field method is often used to model mesoscale microstructural evolution in materials. It is a diffuse interface method, i.e., it considers the surface or phase boundary between two bulk phases to have a non-zero width with a gradual variation in physical properties such as energy density, composition and crystalline structure. Neck formation and coarsening are two important diffusion-controlled features in solid-state sintering and are studied using our multiphase phase-field method. Inclusion of Navier-Stokes equation with surface-tension forces and convective phase-field equations into the model, enables simulation of reactive wetting and liquid-phase sintering. Analysis of a spreading liquid on a surface is investigated and is shown to follow the dynamics of a known hydrodynamic theory. Analysis of important capillary phenomena with wetting and motion of two particles connected by a liquid bridge are studied in view of important parameters such as contact angles and volume ratios between the liquid and solid particles. The interaction between solute atoms and migrating grain boundaries affects the rate of recrystallization and grain growth. The phenomena is studied using a phase-field method with a concentration dependent double-well potential over the phase boundary. We will show that with a simple phase-field model it is possible to model the dynamics of grain-boundary segregation to a stationary boundary as well as solute drag on a moving boundary. Another important issue in phase-field modeling has been to develop an effective coupling of the phase-field and CALPHAD methods. Such coulping makes use of CALPHAD's thermodynamic information with Gibbs energy function in the phase-field method. With the appropriate thermodynamic and kinetic information from CALPHAD databases, the phase-field method can predict mictrostructural evolution in multicomponent multiphase alloys. A phase-field model coupled with a TQ-interface available from Thermo-Calc is developed to study spinodal decomposition in FeCr, FeCrNi and TiC-ZrC alloys.
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Lu, Xiao-Gang. "Theoretical modeling of molar volume and thermal expansion." Doctoral thesis, Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-252.

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Ucci, Russell. "Investigation of Interface Diffusion on the Reliability of AlGaN/GaN High Electron Mobility Transistor by Thermodynamic Modeling." Miami University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=miami1344529070.

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Dalton, John Christian. "Thermodynamics of Paraequilibrium Carburization and Nitridation of Stainless Steels." Case Western Reserve University School of Graduate Studies / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=case1386586585.

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Lin, Kang-Yi. "The Dissolution of Iron from Automotive Steel Sheets in a Molten Zinc Bath and the Kinetics of the Nucleation and Growth of Dross Particles." Case Western Reserve University School of Graduate Studies / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=case1307733545.

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Paulus, Kyle. "Combined CALPHAD and Machine Learning for Property Modelling." Thesis, KTH, Materialvetenskap, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-278149.

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Techniques to improve the speed at which materials are researched and developed has been conducted by investigating the machine learning methodology. These techniques offer solutions to connect the length scales of material prop- erties from atomistic and chemical features using materials databases generated from collected data. In this assessment, two material informatics methodologies are used to predict material properties in steels and nickel based superalloys using this approach. Martensite start temperature and sigma phase amount as a function of input composition has been modelled with the use of machine learning algorithms. The experimental methodology had a collection of over 2000 unique experimental martensite start temperature points. This yielded important information on higher order interactions for the martensite start temperature, and a root mean square error (rmse) of 29 Kelvin using ensemble tree based algorithms. The metamodel was designed using an artificial neural network from TensorFlow’s library to predict sigma phase fraction and its composition. The methodology for building, calculating, and using data from TC-Python will be laid out. This generates a model that would generalize sigma phase fraction 97.9 % of Thermo-Calc’s equilibrium model in 7.1 seconds compared to 227 hours neded in the simulation to calculate the same amount of material property data.
Tekniker för att förbättra hastigheten med material som forskas och utvecklas har genomförts genom att undersöka metodik för maskininlärning. Dessa tekniker erbjuder lösningar för att ansluta längdskalorna för materialegenskaper från atomistiska och kemiska egenskaper med hjälp av materialdatabaser genererade från insamlade data. I denna bedömning används två materialinformatikmetoder för att förutsäga materialegenskaper i stål och nickelbaserade superlegeringar med denna metod. Martensite-starttemperatur och sigmafasmängd som en funktion av ingångssammansättningen har modellerats med användning av maskininlärningsalgoritmer. Den experimentella metoden hade en samling av över 2000 unika experimentella starttemperaturpunkter för martensit. Detta gav viktig information om interaktioner med högre ordning för martensit-starttemperaturen och ett root-medelvärde-kvadratfel (rmse) på 29 Kelvin med användning av ensemble-trädbaserade algoritmer. Metamodellen designades med hjälp av ett artificiellt neuralt nätverk från TensorFlows bibliotek för att förutsäga sigma-fasfraktion och dess sammansättning. Metoden för att bygga, beräkna och använda data från TC-Python kommer att anges. Detta genererar en modell som skulle generalisera sigma-fasfraktion 97,9 % av Thermo-Calcs jämviktsmodell på 7,1 sekunder jämfört med 227 timmar som behövs i simuleringen för att beräkna samma mängd materialegenskapsdata.
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König, Hans-Henrik. "Calphad data handling for generic precipitation modelling coupled with FEM." Thesis, KTH, Materialvetenskap, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-280039.

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To enable a generic modelling tool for precipitation kinetics in non-homogeneous components, an efficient data-handling is required to facilitate the integration of models on different length scales, and to decrease the computational time and the use of resources. In this work an automated method to generate, curate and transform Calphad- based thermodynamic and kinetic data to facilitate precipitation models integrated in FEM codes is developed and tested. The open-source Python library, pycalphad, is employed to access Calphad databases. Python scripts are utilized to calculate the thermodynamic and kinetic parameters, required to supply a precipitation model. The obtained data is stored with an open-source software infrastructure. The Cu-Co binary is the chosen model alloy in this work and the corre-sponding parameters are calculated and stored. The obtained results show, that pycalphad can be used to supply the required thermodynamic and kinetic pa- rameters for a precipitation model. Further refinement of the presented sourcecode is required to enable application in the whole composition range.
För utveckling av ett generiskt modelleringsverktyg för utskiljningskinetiken i inhomogena komponenter krävs en effektiv databehandling som möjliggör integration av modeller för olika längdskalor och minskar beräkningstiden och resursförbrukningen. I denna avhandling utvecklas och testas en automatiserad metod för att generera, kurera och transformera termodynamisk och kinetisk Calphad-data. Detta möjliggör integration av utskiljningsmodeller i finita-element metodkoder. Pycalphad tillsammans med en öppen källkod används för att komma åt Calphad-databaser. Ett Python-skript används för att beräkna de termodynamiska och kinetiska parametrarna som används i utskiljningsmodellen. Uppgifterna sparas i en öppen källkodsinfrastruktur. Den utvecklade metoden demonstreras genom att generera, kurera och transformera information för det binära modellsystemet Cu-Co Resultaten visar att Pycalphad kan användas för att tillhandahålla de nödvändiga termodynamiska och kinetiska parametrarna för utskiljningsmodeller. En ytterligare förbättring av den presenterade källkoden är nödvändig för att möjliggöra applikationen inom hela sammansättningsområdet.
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Book chapters on the topic "CALPHAD modeling"

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Zhang, Chuan, and Michael C. Gao. "CALPHAD Modeling of High-Entropy Alloys." In High-Entropy Alloys, 399–444. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-27013-5_12.

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Meier, Janet, Josh Caris, and Alan A. Luo. "CALPHAD Modeling and Microstructure Investigation of Mg–Gd–Y–Zn Alloys." In Magnesium Technology 2020, 61–69. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-36647-6_12.

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Liang, Zhi, Weihua Sun, Alan A. Luo, James C. Williams, and Anil K. Sachdev. "Calphad Modeling and Experimental Validation of Multi-component Systems for Cast Titanium Alloy Development." In Proceedings of the 13th World Conference on Titanium, 1937–41. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119296126.ch324.

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Povoden-Karadeniz, Erwin, and Nicolas Garcia Arango. "Applied Calphad to Cast and Wrought Successors to IN718: A Physics-Based Approach with Implications for Phase Stabilities, Precipitation, and Microstructural Modeling." In The Minerals, Metals & Materials Series, 347–67. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-27447-3_22.

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Onodera, Hidehiro, Taichi Abe, and Kiyoshi Hashimoto. "Modeling of HCP/D019, D019/L10, BCC/B2 Phase Equilibria in a Ti-Al System by the CVM-CALPHAD Method." In THERMEC 2006, 2419–24. Stafa: Trans Tech Publications Ltd., 2007. http://dx.doi.org/10.4028/0-87849-428-6.2419.

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Zhang, Lijun, and Qing Chen. "CALPHAD-Type Modeling of Diffusion Kinetics in Multicomponent Alloys." In Handbook of Solid State Diffusion, Volume 1, 321–62. Elsevier, 2017. http://dx.doi.org/10.1016/b978-0-12-804287-8.00006-3.

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Conference papers on the topic "CALPHAD modeling"

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Liu, Zi-Kui. "Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling." In SAE World Congress & Exhibition. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 2007. http://dx.doi.org/10.4271/2007-01-1024.

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Lindroos, Matti, Tom Andersson, Abhishek Biswas, Pilar Rey Rodriquez, Sicong Ren, Tomi Suhonen, Juha Lagerbom, Tomi Lindroos, and Anssi Laukkanen. "Performance Driven Design And Modeling Of Compositionally Complex AM Alconife Alloys." In Euro Powder Metallurgy 2023 Congress & Exhibition. EPMA, 2023. http://dx.doi.org/10.59499/ep235765038.

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Virtual design of additively manufactured AlCoNiFe alloys enables optimization of material performance required at elevated operational temperatures. Compositional tailoring of the material leads to a complex mixture of stable and metastable phase structures, which affect the engineering material properties. This focuses on the micromechanical modelling of AlCoNiFe alloy microstructures with crystal plasticity by utilizing preceding material design steps with Calphad analysis for the alloys suggested by neural network decision making. We evaluate key aspects of the material behavior, such as strength/strain hardening and fatigue responses.
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Wang, J., M. Osawa, T. Yokokawa, H. Harada, and M. Enomoto. "Phase-field Modeling with CALPHAD and CVM for Microstructural Evolution of Ni-base Superalloy." In Superalloys. TMS, 2004. http://dx.doi.org/10.7449/2004/superalloys_2004_933_940.

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Allen, Marshall, Raymundo Arroyave, and Richard Malak. "Deep Ensembles for Modeling Uncertain Phase Constraints In Compositionally Graded Alloy Design." In ASME 2022 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/detc2022-89091.

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Abstract Compositionally graded alloys (CGAs) are a specific class of multi-material functionally graded materials (FGMs) that use spatial variations in alloy composition to meet competing performance requirements in at different locations regions of a single part. Directed energy deposition (DED) metal additive technology has enabled the manufacturing of CGAs, but design these alloys remains a challenge. One important challenge is to avoid alloy compositions that result in the formation of deleterious phases during manufacturing. While designers can use CALculation of PHAse Diagram (CALPHAD) models predict the presence of deleterious phases, these calculations tend to be too costly to incorporate directly in a computational design framework. In this work, we apply deep ensembles, or ensembles of deep artificial neural networks (ANNs), to learn a surrogate model of deleterious phase boundaries based on CALPHAD simulations. The learned model is used as a constraint by a path planning algorithm to identify gradient pathway through metal composition space that can be successfully manufactured. We demonstrate the deep ensemble approach in the Fe-Ni-Cr-Ti quaternary system and benchmark it against individual ANNs and a K-nearest neighbors (KNN) approach reported previously. Additionally, we investigate the use of the predicted class probability threshold as a means for understanding surrogate model uncertainty and reasoning about the design space. Lastly, we illustrate how varying the thresholds on constraint probability results in a trade off between manufacturing risk and identifying solutions through narrow passageways.
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Desseaux, Mathias, Jerome Andrieux, Bruno Gardiola, Sylvie Le Floch, Guillaume Deffrennes, Takeshi Wada, Hidemi Kato, Paraskevas Parisiadis, Guillaume Morard, and Olivier Dezellus. "Fe-Mg phase equilibria under High-temperature and high-pressure conditions: experimental investigation and Calphad modeling." In Goldschmidt2023. France: European Association of Geochemistry, 2023. http://dx.doi.org/10.7185/gold2023.19239.

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Warrier, Gopinath R., Y. Sungtaek Ju, Jan Schroers, Mark Asta, and Peter Hosemann. "Development of High Temperature Liquid Metal Heat Transfer Fluids for CSP Applications." In ASME 2014 8th International Conference on Energy Sustainability collocated with the ASME 2014 12th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/es2014-6611.

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In response to the DOE Sunshot Initiative to develop low-cost, high efficiency CSP systems, UCLA is leading a multi-university research effort to develop new high temperature heat transfer fluids capable of stable operation at 800°C and above. Due to their operating temperature range, desirable heat transfer properties and very low vapor pressure, liquid metals were chosen as the heat transfer fluid. An overview of the ongoing research effort is presented. Development of new liquid metal coolants begins with identification of suitable candidate metals and their alloys. Initial selection of candidate metals was based on such parameters as melting temperature, cost, toxicity, stability/reactivity Combinatorial sputtering of the down selected candidate metals is used to fabricate large compositional spaces (∼ 800), which are then characterized using high-throughput techniques (e.g., X-ray diffraction). Massively parallel optical methods are used to determine melting temperatures. Thermochemical modeling is also performed concurrently to compliment the experimental efforts and identify candidate multicomponent alloy systems that best match the targeted properties. The modeling effort makes use of available thermodynamic databases, the computational thermodynamic CALPHAD framework and molecular-dynamics simulations of molten alloys. Refinement of available thermodynamics models are performed by comparison with available experimental data. Characterizing corrosion in structural materials such as steels, when using liquid metals, and strategies to mitigate them are an integral part of this study. The corrosion mitigation strategy we have adopted is based on the formation of stable oxide layers on the structural metal surface which prevents further corrosion. As such oxygen control is crucial in such liquid metal systems. Liquid metal enhanced creep and embrittlement in commonly used structural materials are also being investigated. Experiments with oxygen control are ongoing to evaluate what structural materials can be used with liquid metals. Characterization of the heat transfer during forced flow is another key component of the study. Both experiments and modeling efforts have been initiated. Key results from experiments and modeling performed over the last year are highlighted and discussed.
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Andersson, Tom, Matti Lindroos, Abhishek Biswas, Tomi Suhonen, Supriya Nandy, Anssi Laukkanen, Juha Lagerbom, Tomi Lindroos, and Pilar Rey Rodriguez. "Estimating Long Term Behaviour Of DED-printed AlCoNiFe Alloy." In Euro Powder Metallurgy 2023 Congress & Exhibition. EPMA, 2023. http://dx.doi.org/10.59499/ep235764634.

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We present a workflow and model prediction of a behaviour for an alloy designed for an application, which require high strength materials, with multiscale material modelling method. Material is designed to have suitable phase composition with CALPHAD-method and neural network tool that is taught with the empirical high entropy alloy design criteria. The material is estimated to be two phase (FCC-BCC) structure in as-build condition and after heat treatment gamma-gamma' and BCC-B2 structure. Designed alloy is atomized and test specimens are produced with direct energy deposition method. Specimens are heat-treated to get the desired phase composition. Tensile tests and micromechanical characterization are combined with simulation tools to create a micromechanical model that is used for mechanical property and performance simulations. A workflow to combine the different methods in order to assess the performance of the material.
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8

Mariani, Marco, Luigi Montipò, and Nora Lecis. "Effects Of Feedstock Morphology And Composition On Binder Jetting Of 316L Stainless Steel: A Perspective On Circular Economy." In Euro Powder Metallurgy 2023 Congress & Exhibition. EPMA, 2023. http://dx.doi.org/10.59499/ep235764265.

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Binder jetting is a sinter-based technique that allows the production of application-oriented designs with a reduced consumption of raw materials. The employment of powders from scrap metal recycling would minimise the lifecycle impact of the process. In our work, gas atomised powders tailored for binder jetting are compared to a feedstock obtained by recycling of 316L waste. The morphological features of particles, especially sphericity and size distribution, are measured by granulometry and scanning electron microscopy. Printed components are studied at the green and sintered state to observe the influence of each feedstock and the comparative analyses on density and final microstructures (residual porosity, grain size and phases distribution) allows to determine which are the most beneficial properties of the powders. CALPHAD modelling highlights the feedstock chemical composition effects on densification mechanisms: Ni and C content are responsible for δ phase formation and solidus temperature, thus affecting diffusive processes during sintering.
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9

Gerdt, L., M. Müller, M. Heidowitzsch, J. Kaspar, E. Lopez, M. Zimmermann, C. Leyens, A. Hilhorst, and P. J. Jacques. "Alloy Design of Feedstock Material for Additive Manufacturing—Exploring the Al-Co-Cr-Fe-Ni-Ti Compositionally Complex Alloys." In ITSC 2023. ASM International, 2023. http://dx.doi.org/10.31399/asm.cp.itsc2023p0414.

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Abstract The need for sustainable use of resources requires continuous improvement in the energy efficiency and development of new approaches to the design and processing of suitable materials. The concept of high entropy alloys (HEAs) has recently been extended to more general compositional complex alloys (CCAs) and multi-principal element alloys (MPEAs). One of the major challenges on the way to application of these alloys is the extensive design and selection efforts due to the great variety of possible compositions and its consequences for workability and resulting material properties. The favorable high-temperature strength of Ni-based and Co-based superalloys is ascribed to a defined γ/γ’ structure consisting of a disordered FCC A1 matrix and ordered L12 γ’ precipitates. In the current work we extended this design concept to CCAs, allowing disordered BCC A2 and ordered B2 phases in additions or in substitution of the original γ/γ’ structure. We used a high-throughput screening approach combining CALPHAD-based computational tools with in situ alloying by means of laser cladding. Wall-type specimens with gradient composition in the system Al-Co-Cr-Fe-Ni-Ti with varying Al, Ti and Cr content were analyzed. The combined modelling and experimental screening approach was demonstrated to be a powerful tool for designing new high performance AM-ready feedstock.
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Reports on the topic "CALPHAD modeling"

1

Morgan, Dane, and Yong Austin Yang. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels. Office of Scientific and Technical Information (OSTI), October 2013. http://dx.doi.org/10.2172/1097462.

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