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
Last updated: 26 July 2025

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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 (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 (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). T
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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 (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 (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
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Chen, Ming, Bengt Hallstedt, and Ludwig J. Gauckler. "CALPHAD modeling of the La2O3–Y 2O3 system." Calphad 29, no. 2 (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 (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 (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 (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 (2018): 678–93. http://dx.doi.org/10.1007/s11669-018-0671-y.

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Luo, Chunhui, Karin Hansson, Zhili Song, et al. "Modelling Microstructure in Casting of Steel via CALPHAD-Based ICME Approach." Alloys 2, no. 4 (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
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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
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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 inter
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Sachi, Savya. "Coupling solidification model with CALPHAD data for the prediction of macrosegregation and solidification structures." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0086.

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Le présent travail vise à affiner les modèles existants dans SOLID® pour une meilleure prédiction des macroségrégations et des structures de solidification. Les modèles de solidification mis en œuvre dans le code SOLID® sont multiphasiques et multiéchelles. Les équations de transport qui le constituent sont fermées par des termes de transfert interphase régis par des relations constitutives microscopiques. Ces termes de transfert interphase reposent sur la représentation aussi précise que possible des phénomènes microstructuraux tels que la morphologie des grains,le profil des solutés dans les
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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 struc
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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
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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. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-27013-5_12.

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Liu, Zi-Kui. "First-Principles Calculations and CALPHAD Modeling of Thermodynamics." In Zentropy. Jenny Stanford Publishing, 2024. http://dx.doi.org/10.1201/9781003514466-2.

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Ilatovskaia, Mariia, and Olga Fabrichnaya. "Thermodynamic Assessment as a Tool for Modeling Interactions at the Interface Between Ceramic Filter and Melt." In Multifunctional Ceramic Filter Systems for Metal Melt Filtration. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-40930-1_4.

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AbstractThe chapter will focus on the thermodynamic database development relevant to modeling the interactions between filter materials, coatings, and inclusions in steel and Al-alloy. The CALPHAD approach is applied to develop thermodynamic databases, i.e. the available phase diagram data and experimental thermodynamic values are used to optimize the parameters describing the Gibbs energy of phases which can exist in the system. Thermodynamic description of multicomponent systems is the basis for more advance simulation of technological processes. In the chapter, the fundamentals and theory o
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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. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-36647-6_12.

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Liu, Zi-Kui. "Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning." In Zentropy. Jenny Stanford Publishing, 2024. http://dx.doi.org/10.1201/9781003514466-9.

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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. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119296126.ch324.

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Liu, Zi-Kui. "Thermodynamics and Its Prediction and CALPHAD Modeling: Review, State of the Art, and Perspectives." In Zentropy. Jenny Stanford Publishing, 2024. http://dx.doi.org/10.1201/9781032692401-5.

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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. 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. 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. 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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Wu, Kaisheng, Paul Mason, Gustaf Sterner, and Qing Chen. "Modeling Precipitation Kinetics during Heat Treatment with CALPHAD-Based Tools." In HT 2013, edited by B. Lynn Ferguson. ASM International, 2013. https://doi.org/10.31399/asm.cp.ht2013p0206.

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Abstract Traditionally, chemists and metallurgists have used phase diagrams and tables of thermodynamic data for understanding and making predictions related to alloy development and process improvement, such as heat treatment. However, for complex, multi-component systems that extend beyond ternaries, such an approach can be limiting. Computational thermodynamics and specifically the CALPHAD approach allows for the prediction of the thermodynamic properties and phase equilibria of multi-component, multi-phase systems based on mathematical models that describe the Gibbs energy as a function of
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Liu, Zi-Kui. "Thermodynamics and Its Applications through First-Principles Calculations and CALPHAD Modeling." In SAE World Congress & Exhibition. SAE International, 2007. http://dx.doi.org/10.4271/2007-01-1024.

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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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Lindroos, Matti, Tom Andersson, Abhishek Biswas, et al. "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 s
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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)
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Desseaux, Mathias, Jerome Andrieux, Bruno Gardiola, et al. "Fe-Mg phase equilibria under High-temperature and high-pressure conditions: experimental investigation and Calphad modeling." In Goldschmidt2023. European Association of Geochemistry, 2023. http://dx.doi.org/10.7185/gold2023.19239.

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Andersson, Tom, Anssi Laukkanen, Tomi Suhonen, Matti Lindroos, Tatu Pinomaa, and Joni Kaipainen. "Numerical Design Of High Entropy Super Alloy Using Multiscale Materials Modeling And Deep Learning." In World Powder Metallurgy 2022 Congress & Exhibition. EPMA, 2022. http://dx.doi.org/10.59499/wp225372388.

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A new alloy designed for high temperature application with multiscale material modelling and deep learning is presented. Calphad type of analysis are combined with DFT simulations and tied together with machine learning tools are utilized in order to find the most promising alloy composition. Designed alloy is synthesized and test specimens are produced with laser powder bed fusion. Experimental material and mechanical characterization methods are compined wiht simulation tools to create a micromechanical model that is used for mechanical property and performance simulations. A workflow is cre
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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 can
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Büyükuslu, Ö. K., F. Tang, M. Baben, and S. Petersen. "Process modelling and high-throughput thermochemical calculations using ChemApp for Python." In 12th International Conference of Molten Slags, Fluxes and Salts (MOLTEN 2024) Proceedings. Australasian Institute of Mining and Metallurgy (AusIMM), 2024. http://dx.doi.org/10.62053/jnqw7969.

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GTT-Technologies’ ChemApp for Python was developed to provide a powerful, easy to use interface to ChemApp for a programming language highly popular with scientists and engineers. It is used, for instance, by GTT to develop program modules such as the CALPHAD Optimiser for the FactSage™ software, by customers to move from interactive FactSage calculations to perform versatile scripting with Python, and by GTT and its partners in research projects in the area of materials informatics. Computational thermochemistry is fundamental for advancing sustainable metallurgy and creating new alloy compos
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Zietsman, J. H. "Efficient material descriptions for modelling high-temperature processes." In 12th International Conference of Molten Slags, Fluxes and Salts (MOLTEN 2024) Proceedings. Australasian Institute of Mining and Metallurgy (AusIMM), 2024. http://dx.doi.org/10.62053/twuo7495.

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The transition to more sustainable metal production is receiving much attention at present, and the iron and steel industry is at the centre of the conversation. New, more environmentally friendly production technologies, such as direct reduced iron (DRI) smelting furnaces, need to be developed in a short period of time. This necessitates increased use of computational modelling that incorporates more accurate material descriptions. The combination of large-scale multiphysics models of high-temperature processes with CALPHAD material descriptions leads to infeasible computation times. This can
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Reports on the topic "CALPHAD modeling"

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

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