Relevant bibliographies by topics / Calphad

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

Academic literature on the topic 'Calphad'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Calphad"

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KATTNER, URSULA R. "The need for reliable data in computational thermodynamics." High Temperatures-High Pressures 49, no. 1-2 (2020): 31–47. http://dx.doi.org/10.32908/hthp.v49.853.

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Computational methods have become indispensable tools for efficient development and processing of new materials and have led to the new discipline of integrated computational materials engineering (ICME). The CALPHAD (calculation of phase diagrams) method has been identified as one of the pillars of ICME. The CALPHAD method, originally developed to model thermodynamic properties and phase diagrams, uses extrapolation methods for the functions of binary and ternary systems that enable the calculation of the properties of higher-order systems. The CALPHAD functions are built to a large extent on
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Nishizawa, Taiji. "Progress of CALPHAD." Materials Transactions, JIM 33, no. 8 (1992): 713–22. http://dx.doi.org/10.2320/matertrans1989.33.713.

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Liu, Z. K. "2009 CALPHAD Awards." Calphad 34, no. 1 (2010): 1. http://dx.doi.org/10.1016/s0364-5916(10)00019-2.

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Liu, Z. K. "CALPHAD Annual Awards." Calphad 30, no. 3 (2006): 225. http://dx.doi.org/10.1016/j.calphad.2006.05.004.

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Liu, Z. K. "CALPHAD Annual Awards." Calphad 31, no. 1 (2007): 1. http://dx.doi.org/10.1016/j.calphad.2006.08.001.

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Reis, B., F. Tang, P. Keuter, and M. to Baben. "User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage." Calphad 88 (March 2025): 102800. https://doi.org/10.1016/j.calphad.2025.102800.

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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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Du, Q., Y. J. Li, and K. Tang. "[O29] As cast grain size prediction via CALPHAD and CALPHAD-coupled kinetic approaches." Calphad 51 (December 2015): 354. http://dx.doi.org/10.1016/j.calphad.2015.01.036.

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CHOI, BONG-JAE, KYUNG-EUI HONG, and YOUNG-JIG KIM. "MECHANICAL PROPERTIES OF HIGH STRENGTH Al-Mg ALLOY SHEET." International Journal of Modern Physics B 23, no. 06n07 (2009): 843–48. http://dx.doi.org/10.1142/s0217979209060129.

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The aim of this research is to develop the high strength Al alloy sheet for the automotive body. For the fabrication Al - Mg alloy sheet, the composition of alloying elements was designed by the properties database and CALPHAD (Calculation Phase Diagram) approach which can predict the phases during solidification using thermodynamic database. Al - Mg alloys were designed using CALPHAD approach according to the high content of Mg with minor alloying elements. After phase predictions by CALPHAD, designed Al - Mg alloys were manufactured. Addition of Mg in Al melts were protected by dry air/Sulph
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Zhong, Jing, Kai Wang, and Li Jun Zhang. "A Coupling Interface between Phase-Field Model with Finite Interface Dissipation and CALPHAD Thermodynamic and Atomic Mobility Databases." Defect and Diffusion Forum 383 (February 2018): 66–73. http://dx.doi.org/10.4028/www.scientific.net/ddf.383.66.

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A coupling interface between phase-field model with finite interface dissipation and the CALPHAD (CALculation of PHAse Diagram) thermodynamic and atomic mobility databases is developed. It robotizes the procedures that provides the composition and temperature dependent properties in multicomponent and multi-phase systems. Based on the developed coupling interface, different CALPHAD properties can be directly coupling in the phase-field simulation.
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Dissertations / Theses on the topic "Calphad"

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He, Zhangting. "CALPHAD study of cubic carbide systems with Cr." Thesis, KTH, Materialvetenskap, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-175730.

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Cubic carbides (titanium, tantalum, niobium, and zirconium carbides) can constitute a significant proportion of so-called cubic and cermet grades, where it is added to substitute a portion of tungsten carbide. It is thus critical to understand and be able to thermodynamically model the cubic carbide systems. In order to do this, the thermodynamic descriptions of lower order systems, such as the Ti-Cr-C system, need to be well studied. To approach this goal, an extensive literature survey of thermodynamic data and phase diagram information on the Ti-Cr-C system, the Ta-Cr-C system, the Nb-Cr-C
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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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Yang, Yang. "Investigation of vanadium-containing oxide systems : CALPHAD and experiments." Doctoral thesis, KTH, Termodynamisk modellering, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-197292.

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Fundamental studies on thermodynamic properties of vanadium-containing oxides systems are essential to understand practical vanadium metallurgical process. The CALPHAD technique is here applied to the thermodynamic modelling of the V-O, Ca-V-O and Ti-V-O systems. The compound energy formalism is used for all the solution phases. All optimization processes and calculations are performed using the Thermo-Calc software package. The present work attempts to develop a self-consistent thermodynamic database of all phases in the studied systems. The obtained datasets can be used to calculate thermody
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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 thermodyn
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Helander, Thomas. "Some applications of CALPHAD techniques to diffusion reactions in gradient materials." Doctoral thesis, Stockholm : Tekniska högsk, 1999. http://www.lib.kth.se/abs99/hela0604.pdf.

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Bigdeli, Sedigheh. "Developing the third generation of Calphad databases: what can ab-initio contribute?" Doctoral thesis, KTH, Termodynamisk modellering, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-215214.

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Developing the third generation of Calphad databases with more physical basis valid within a wider temperature range is the aim of the present work. Atomistic scale (ab-initio) methods, particularly techniques based on DFT theory, are used for modelling dierent phenomena, so as to gauge the capacity for use in Calphad modelling. Several systems are investigated in this work for studying dierent phenomena, such as magnetism and vibration of atoms. In the case of pure elements (unaries), thermodynamic properties of Mn, Al and C are optimized in the whole temperature range by the help of new mode
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Bryant, Nathan J. "EXPERIMENTAL VALIDATION OF THE CALPHAD APPROACH APPLIED TO MULTI-PRINCIPLE ELEMENT ALLOYS." Wright State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=wright1433176902.

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Dilner, David. "Profitability = f(G) : Computational Thermodynamics, Materials Design and Process Optimization." Doctoral thesis, KTH, Materialvetenskap, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-191243.

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The thesis starts by giving a motivation to materials modeling as a way to increase profitability but also a possibility decrease the environmental impact. Fundamental concepts of relevance for this work are introduced, this include the materials genome, ICME and of course the CALPHAD method. As a demonstration promising results obtained by an ICME approach using genetic algorithms and CALPHAD on the vacuum degassing process are presented. In order to make good predictive calculations and process models it is important to have good thermodynamic descriptions. Thus most part of the work has con
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Lafaye, Paul. "Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium." Thesis, Paris Est, 2017. http://www.theses.fr/2017PESC1125/document.

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Les alliages de zirconium sont utilisés comme matériaux de gainage des combustibles nucléaires dans les réacteurs à eau pressurisée. Ces gaines sont utilisées dans un milieu extrêmement radiatif et corrosif, elles peuvent dans certains cas être le siège de fortes variations de température et doivent répondre à des sollicitations mécaniques importantes, que ce soit en conditions de service ou accidentelles. Dans un tel contexte, il est intéressant de pouvoir prédire les transformations de phases ayant lieu au sein de la gaine en fonction des variations de température et de composition chimique,
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Bourgeois, Natacha. "Modélisation de systèmes métal-hydrogène par couplage des méthodes DFT, CVM et Calphad." Thesis, Paris Est, 2017. http://www.theses.fr/2017PESC1045/document.

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L'absorption d'hydrogène dans les sites interstitiels des métaux se situe au cœur de problématiques majeures comme la fragilisation des alliages ou le stockage de l'hydrogène à des fins énergétiques. En effet, ce phénomène modifie les propriétés physico-chimiques du métal hôte et peut conduire à la formation de composés ordonnés MHy appelés hydrures. Dans ce cadre, la méthode de modélisation Calphad (CALculation of PHAse Diagrams) constitue un outil pertinent pour comprendre et prédire le comportement des métaux et alliages en présence d'hydrogène. Toutefois, il n'existe pas de base de données
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Books on the topic "Calphad"

1

P, Miodownik A., ed. CALPHAD (calculation of phase diagrams): A comprehensive guide. Pergamon, 1998.

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1960-, Fabrichnaya O. B., ed. Thermodynamic data, models, and phase diagrams in multicomponent oxide systems: An assessment for materials and planetary scientists based on calorimetric, volumetric, and phase equilibrium data. Springer, 2004.

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A, Turchi Patrice E., Gonis Antonios 1945-, Shull Robert D, Minerals, Metals and Materials Society. Meeting, and TMS Committee on Alloy Phases., eds. CALPHAD and alloy thermodynamics: Proceedings of a symposium sponsored by the Alloy Phase Committe of the joint Structural Materials Division (SMD) and the Electronic, Magnetic & Photonic Materials Division (EMPMD) of TMS (The Minerals, Metals & Materials Society), held during the 2002 TMS annual meeting in Seattle, Washington, February 17-21, 2002, to honor of the William Hume-Rothery Award Recipient, Dr. Larry Kaufman. TMS (The Minerals, Metals & Materials Society), 2002.

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Saunders, N., and A. P. Miodownik. CALPHAD: A Comprehensive Guide. Elsevier Science & Technology Books, 1998.

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Lukas, Hans, Suzana G. Fries, and Bo Sundman. Computational Thermodynamics: The Calphad Method. Cambridge University Press, 2012.

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Lukas, Hans, Suzana G. Fries, and Bo Sundman. Computational Thermodynamics: The Calphad Method. Cambridge University Press, 2011.

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Computational Thermodynamics: The Calphad Method. Cambridge University Press, 2007.

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CALPHAD: Calculation of Phase Diagrams - A Comprehensive Guide. Elsevier, 1998. http://dx.doi.org/10.1016/s1470-1804(98)x8001-6.

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Metals and Materials Society. Meeting (2002 : Seattle, Wash.) Minerals. Calphad and Alloy Thermodynamics: Proceedings of a Symposium Sponsored by the Alloy Phase Committe of the Joint Structural Materials Division (Smd) and the Electronic, Magnetic. Minerals, Metals, & Materials Society, 2002.

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CalPac Crew. Dreamspinner Press, 2017.

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Book chapters on the topic "Calphad"

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Ohtani, Hiroshi. "The CALPHAD Method." In Springer Handbook of Metrology and Testing. Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-16641-9_20.

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Ohtani, Hiroshi. "The CALPHAD Method." In Springer Handbook of Materials Measurement Methods. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/978-3-540-30300-8_20.

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Ohtani, Hiroshi. "CALPHAD Approach to Materials Design." In Computational Materials Design. Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-662-03923-6_4.

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Tedenac, Jean-Claude. "The CALPHAD Methodology: A Guide." In SpringerBriefs in Materials. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-030-99027-5_4.

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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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Tedenac, Jean-Claude. "Ab Initio Calculations in the CALPHAD Methodology, the Quantic Simulations: Slight Description and Use in CALPHAD." In SpringerBriefs in Materials. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-030-99027-5_5.

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Otis, Richard, and Zi-Kui Liu. "Pycalphad: Calphad-Based Computational Thermodynamics in Python." In Zentropy. Jenny Stanford Publishing, 2024. http://dx.doi.org/10.1201/9781003514466-18.

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Zhang, F., W. Cao, S. L. Chen, C. Zhang, and J. Zhu. "The Role of the CALPHAD Approach in ICME." In Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering (ICME). Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-48194-4_31.

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Zhang, F., W. Cao, S. L. Chen, C. Zhang, and J. Zhu. "The Role of the CALPHAD Approach in ICME." In 2ndWorld Congress on Integrated Computational Materials Engineering. John Wiley & Sons, Inc., 2013. http://dx.doi.org/10.1002/9781118767061.ch31.

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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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Conference papers on the topic "Calphad"

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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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Silva, André Luiz Vasconcellos da Costa e. "DESCRIÇÃO TERMODINÂMICA DE FASES E SISTEMAS - OBJETIVOS E LIMITAÇÕES NO MÉTODO CALPHAD ATRAVÉS DE EXEMPLOS." In 61º Congresso Anual da ABM. Editora Blucher, 2006. https://doi.org/10.5151/2594-5327-2005-14338-0141.

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Imano, Shinya, Jun Sato, Hironori Kamoshida, et al. "Development Status of Ni-Fe Base Superalloy for 700 °C Class A-USC Steam Turbine Rotor Application." In AM-EPRI 2010, edited by D. Gandy, J. Shingledecker, and R. Viswanathan. ASM International, 2010. http://dx.doi.org/10.31399/asm.cp.am-epri-2010p0423.

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Abstract A modified version of Alloy 706, designated FENIX-700, was developed using the CALPHAD method to improve high-temperature stability above 700°C. The new alloy features reduced Nb and increased Al content, relying on γ' (Ni3Al) strengthening while eliminating γ'' (Ni3Nb), δ, and η phases. This modification improved both creep temperature capability (from 650°C to 700°C) and segregation properties. Successful manufacturing trials included a 760 mm² forging shaft using triple melt processing and a 1050 mm ESR ingot, demonstrating industrial viability. The study also explores compatible N
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Sato, Jun, Hironori Kamoshida, Shinya Imano, Toshihiro Omori, and Kiyohito Ishida. "Alloy Design of Ni-Base Superalloys Aiming for Over 750°C Class A-USC Steam Power Plant." In AM-EPRI 2010, edited by D. Gandy, J. Shingledecker, and R. Viswanathan. ASM International, 2010. http://dx.doi.org/10.31399/asm.cp.am-epri-2010p0386.

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Abstract A new Ni-base superalloy has been developed for Advanced Ultra Super Critical (A-USC) power plants operating above 750°C, targeting reduced CO2 emissions through improved efficiency. While existing research focuses on 700°C-class materials, this study presents a novel alloy design for higher-temperature applications. Using the CALPHAD method, a prototype alloy (Ni-23Co-18Cr-8W-4Al-0.1C) was developed by eliminating Ti, Nb, and Ta to improve hot-workability while maintaining strength. The resulting alloy demonstrates twice the creep strength of Nimonic 263, with an estimated 105 h stea
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Imano, Shinya, Jun Sato, Koji Kajikawa, and Tatsuya Takahashi. "Mechanical Properties and Manufacturability of Ni-Fe Base Superalloy (FENIX-700) for A-USC Steam Turbine Rotor Large Forgings." In AM-EPRI 2007, edited by R. Viswanathan, D. Gandy, and K. Coleman. ASM International, 2007. https://doi.org/10.31399/asm.cp.am-epri-2007p0424.

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Abstract To develop 10-ton class forgings with adequate long-term strength and without segregation defects for A-USC steam turbine rotors, researchers modified the chemical composition of Alloy 706 to improve its microstructure stability and segregation properties. The modified Alloy, named FENIX-700, is a γ' phase strengthened alloy without a γ" phase, and its microstructure stability is superior to Alloy 706 at 700°C, as demonstrated by short-term aging tests and phase stability calculations using the CALPHAD method. A trial disk 1-ton class forging of FENIX-700 was manufactured from a doubl
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Van Ende, M.-A., N. Kumar, and I.-H. Jung. "Pyrometallurgical process simulations using CALPHAD thermodynamic databases." 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/burk1637.

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In order to utilise the powerful thermodynamic databases for process simulations, a concept called Effective Equilibrium Reaction Zone (EERZ) was introduced to couple thermodynamic database calculations and reaction kinetics. Using the EERZ concept, many process simulation models for steelmaking processes have been developed within the FactSage steelmaking consortium. After validation of the simulation results by comparing with plant data, the simulation models have been applied to improve plant operations. Several success stories of the improvement of real steelmaking operations are shared. A
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Lancelot, Carl-Magnus, Andreas Markström, Amer Malik, Quang Minh Do, and Johan Jeppsson. "A new CALPHAD based finite element tool for Additive Manufacturing simulation." In Euro Powder Metallurgy 2023 Congress & Exhibition. EPMA, 2023. http://dx.doi.org/10.59499/ep235762579.

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Thermo-Calc has spent the last few years developing new models to predict thermophysical material properties to incorporate with CALPHAD-based materials descriptions. This foundation is currently used to extract CALPHAD-based materials data for use in dedicated Finite Element simulation codes, which usually treat material properties in a highly simplified manner. This development has laid the foundation for a completely integrated simulation tool, using the CALPHAD-based descriptions of phase equilibria and physical properties, to simulate the Additive Manufacturing process. The Additive Manuf
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Saunders, N., M. Fahrmann, and C. J. Small. "The Application of Calphad Calculations to Ni-Based Superalloys." In Superalloys. TMS, 2000. http://dx.doi.org/10.7449/2000/superalloys_2000_803_811.

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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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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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Reports on the topic "Calphad"

1

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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