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: 7 July 2024

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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 available experimental data for these binary and ternary systems. To ensure reliability of the results from CALPHAD calculations, it is necessary to critically evaluate the experimental data that are being used for developing the CALPHAD functions. This review presents a brief overview of the CALPHAD method and its models, summarizes the data that are needed and the criteria that need to be applied for the evaluation of these data.
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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 (March 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 (September 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 (March 2007): 1. http://dx.doi.org/10.1016/j.calphad.2006.08.001.

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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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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 (March 20, 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/Sulphur hexafluoride (SF6) mixture gas which can control the severe Mg ignition and oxidation. After rolling procedure of manufactured Al - Mg alloys, mechanical properties were examined with the variation of the heat treatment conditions.
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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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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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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 system and the Zr-Cr-C is presented in this work. Experiments are performed in the Ti-Cr-C system using powder metallurgy and heat treatments. The solubility of Cr in FCC_TiC phase was experimentally measured at 1773K and compared with previous studies showing that the solubility reported earlier is too large. Thereafter, a re-optimization of FCC_TiC and liquid interaction parameters of the Ti-Cr-C system was performed taking into account the experimental data obtained both from previous studies and this work. The Gibbs energy descriptions of the Cr-carbide end members were compared between the one from the in-house database [SandvikTDB] and from other studies. With the new description, the solubility of Cr in FCC_TiC is better described.
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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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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 thermodynamic properties, stable as well as metastable phase equilibria and driving forces for oxidation etc. Steelmaking slag is an important secondary source for vanadium extraction. The phase relationships and vanadium distribution in the CaO-SiO2-MgO-V2O3-Al2O3 synthetic slags, whose compositions were chosen based on the relevance to the steel producers, are also studied. Phase equilibria in the temperature range of 1773 to 1823 K at oxygen partial pressure of 10-10 bar and 0.21 bar were characterized. An investigation of the volatilization of vanadium oxide was also carried out in the present work. Isothermal evaporation of vanadium pentoxide in the temperature range between 1723 and 1873 K was investigated by Thermogravimetric Analysis under different oxygen partial pressures, viz. oxygen, air or CO2. The Arrhenius activation energy for the evaporation reaction in various atmospheres was calculated from the experimental results. A mathematical model was developed to describe the kinetics of the evaporation process. Evaporation coefficients and enthalpies in various atmospheres were also estimated. The present results may have some implications in recovering vanadium from different vanadium-bearing sources.

QC 20161202

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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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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 models. In addition, DFT results and specic characteristics of these elements are also used to develop models for describing magnetic properties and atomic vibrations. With regards to coupling between DFT and Calphad, the EMTO technique is used for determining the magnetic ground state of the metastable hcp phase in Fe and Mn, and the TU-TILD technique is used for modelling solid phases above the melting point. TU-TILD is also used for calculating thermodynamic properties of bcc Mn at nite temperatures. The same phenomena are investigated in higher-order systems, i.e. the binaries Fe-Mn and Mn-C. Thermodynamic properties and phase diagrams of these systems are assessed against experimental data. Moreover, the revised magnetic model is used for modelling magnetic properties in these systems. It is shown through this investigation that although the DFT methods are powerful tools for model development and for resolving discrepancies between dierent experimental datasets, they should not be overly-trusted. Caution must be taken when using DFT results, since the approximations and assumptions for computational implementations may cause some errors in the results. Moreover, implementing them into Calphad software as a connected methodology is not currently accessible due to the computational limitations. It is concluded that coupling between the DFT and Calphad approaches can currently be achieved by using DFT results as an input in Calphad modelling. This will help to improve them until they can be integrated into the Calphad approach by the progress of computational possibilities. One of the advantages of developing the third generation Calphad databases is the possibility of using the 0 K DFT results in Calphad modelling, since the new databases are valid down to 0 K. This has not been possible in the past, and such potential opens a new door to bring more physics into the Calphad approach.

QC 20171006

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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 concerned the thermodynamic assessments of systems of importance for steelmaking, corrosion and similar processes. The main focus has been the assessment of sulfur-containing systems and thermodynamic descriptions of the Fe-Mn-Ca-Mg-S, Fe-Ca-O-S, Fe-Mg-O and Mg-Mn-O systems are presented. In addition, heat capacity measurements of relevance for the Mg-Mn-O system have been performed. To summarize the efforts some application examples concerning thermodynamic calculations related to steelmaking and inclusion formation are shown.

QC 20160829


COMPASS
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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, la précipitation de phases fragiles induites par la présence des éléments d’alliages, mais aussi de tester de nouvelles compositions d’alliages afin de l’optimiser.La méthode la plus adaptée pour la modélisation thermodynamique de systèmes multiconstitués est la méthode Calphad (CALculation of PHAse Diagrams). Il s’agit d’une méthode semi-empirique, consistant à modéliser les enthalpies libres des différentes phases constitutives d’un système par ajustement de certains paramètres, dans le but de reproduire les données expérimentales.Ce mémoire détaille la construction d’une base de données thermodynamiques du système quinaire Cr-Fe-Nb-Sn-Zr selon la méthode Calphad. L’originalité de notre démarche est liée à l’utilisation des calculs DFT de manière systématique et massive. Il s’agit en particulier de calculer par DFT les enthalpies de formation de tous les end-members des phases intermétalliques constitutives du système quinaire. De plus, des calculs sur des mailles « quasi aléatoires » (SQS) sont également effectués de manière systématique afin de déterminer les enthalpies de mélange des solutions solides binaires en structure fcc, bcc et hcp. En outre, une étape importante de ce travail consiste à compléter les données expérimentales de la littérature par de nouvelles mesures sur des systèmes choisis. En particulier, nous nous sommes employés à décrire quelques équilibres de phases des systèmes ternaires Cr-Nb-Sn, Cr-Fe-Sn, Cr-Sn-Zr et Fe-Nb-Sn qui n’avaient jamais été déterminés expérimentalement. Nous avons ensuite utilisé ces calculs et ces nouvelles données expérimentales en complément de données de la littérature comme données d’entrée pour la modélisation thermodynamique des vingt sous-systèmes binaires et ternaires du système quinaire considéré. Enfin, le pouvoir prédictif de notre base de données a pu être vérifié en confrontant ces prédictions à des données expérimentales relatives à des alliages quinaires industriels ou à de nouveaux concepts de gaines
Currently, zirconium alloys are used as fuel cladding materials in PWR (Pressurized Water Reactors). The claddings stand in a very corrosive and radiative environnement, and can be submitted to temperature variations. In addition, the claddings will be subjected to mechanical stresses in reactor or accidental conditions. Thus, it appears useful to have a better understanding of phase transformations occurring in these alloys, as a function of temperature and chemical composition variations, but also to forecast the precipitation of fragile phases induced by the addition of alloying elements. At last, the ability to test new alloy compositions may allow to optimize it.The most suitable method for the thermodynamic modeling of multicomponent systems is the Calphad method (CALculation of PHAse Diagrams). The Calphad method is a widely used technique of semi-empirical modelling of phase diagrams. It consists in the description of the Gibbs energies of the different phases by fitting parameters allowing to describe the experimental data.This report details the design of a thermodynamic database considering the five following elements Zr, Cr, Fe, Nb, and Sn. The originality of this database lies in a systematic use of DFT calculations. Indeed, DFT calculations are performed to predict the formation enthalpy of the intermetallic phases appearing in these systems. Moreover, the SQS method (Special Quasirandom Structure) is used to predict the mixing enthalpy of the fcc, bcc and hcp binary solid solutions. Besides, experimental investigations are an important step of this thesis. Since no experimental data were available for the Cr-Fe-Sn, Cr-Nb-Sn, Cr-Sn-Zr and Fe-Nb-Sn ternary systems, new experimental data are provided, within this study, on the isothermal sections of these systems at different temperatures. All these calculated data in addition to the experimental data and the data from literature are used as input data for the Calphad modelling of the twenty binary and ternary systems which are then combined in the new database. A last part is dedicated to comparisons between predictions obtained with our new database and experimental results on industrial quinary alloys and a new concept of claddings
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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 Calphad centrée sur l'hydrogène, permettant de calculer des équilibres de phases dans des systèmes multi-constituants (ternaires, quaternaires…).Ainsi, la présente thèse est consacrée à l'étude de systèmes binaires métal-hydrogène (M-H), par une approche modélisatrice multi-échelle. Ces systèmes binaires représentent la première étape à la conception d'une telle base de données Calphad. Tout d’abord, des calculs DFT (Density Functional Theory) systématiques ont été réalisés pour 31 systèmes binaires M-H considérant 30 structures cristallographiques potentielles, soit 30 × 31 = 930 hydrures, stables ou métastables. Cette approche de criblage a permis notamment de déterminer les enthalpies de formation à 0 K, données d’entrée essentielles de la méthode Calphad. De nouveaux hydrures n'ayant jamais été observés expérimentalement ont été prédits à haute pression (TaH2, ZrH3…).Puis, des calculs de phonon dans l'approximation harmonique ont été réalisés sur les hydrures les plus stables. D’une part, ils permettent de corriger les enthalpies de formation issues de la DFT, en tenant compte de l'énergie et de l'entropie dues aux vibrations des atomes, non négligeables pour l'atome léger d'hydrogène. D’autre part, une étude à grande échelle a porté sur les modifications de l'enthalpie libre de formation résultant de la substitution de l'hydrogène par ses isotopes, dit « effet isotopique ». Des prédictions ont pu être réalisées sur la nature de cet effet en fonction de la température. De plus, pour étudier l'insertion aléatoire des atomes d'hydrogène en solution solide, nous avons utilisé des méthodes de thermodynamique statistique : CVM (Cluster Variation Method) et simulation de Monte-Carlo. Ces méthodes ont été implémentées dans des codes de calcul, appliqués aux métaux cubiques faces centrées (cfc) et cubiques centrés (cc). Les données d'entrée de ces codes sont les énergies associées aux interactions locales entre atomes plus proches voisins. Elles sont fournies par la CEM (Cluster Expansion Method) couplée à la DFT. Une étude comparée des systèmes Ni-H et Pd-H a mis en évidence les spécificités des comportements thermodynamiques des solutions solides interstitielles de chacun de ces systèmes. Par ailleurs, la pression en dihydrogène constitue un paramètre important car de nombreux hydrures ne se forment qu'à très haute pression. Afin d'améliorer la précision des modèles Calphad à pression élevée, le modèle de Lu et al. a été appliqué aux phases condensées des systèmes Ni-H, Rh-H et Mg-H. Ce modèle permet de déterminer la contribution à l'enthalpie libre du travail des forces de pression, en admettant en entrée aussi bien des calculs de phonon quasi-harmoniques que des données expérimentales. Enfin, la modélisation Calphad complète du système Ni-H a été réalisée en intégrant le modèle de Lu et al. L'enthalpie de formation calculée par DFT et l'enthalpie de mélange déterminée par CEM ont également été utilisées en données d'entrée, en complément des données expérimentales disponibles
Hydrogen absorption in the interstitial sites of metals is crucial for major issues such as alloy embrittlement or hydrogen storage for energy applications. This phenomenon modifies the physicochemical properties of the host metal and may lead to the formation of ordered MHy compounds called hydrides. Within this framework, the Calphad modeling method (CALculation of PHAse Diagrams) is a relevant tool for understanding and predicting the behavior of metals and alloys in the presence of hydrogen. However, there is no Calphad database centered on hydrogen for calculating phase equilibria in multi-constituent systems (ternary, quaternary…).The present thesis proposes to use a multi-scale modeling approach to study metal-hydrogen (M-H) binary systems, which are the first step in designing such a Calphad database. First, systematic DFT (Density Functional Theory) calculations were carried out for 31 binary M-H systems considering 30 potential crystal structures, resulting in 30 × 31 = 930 hydrides, stable or metastable. This high throughput approach allowed in particular to determine the enthalpies of formation at 0 K, which represent important input data for the Calphad method. New hydrides that have never been experimentally observed could be predicted at high pressure (TaH2, ZrH3 ...).Then, phonon calculations in the harmonic approximation were performed on the most stable hydrides. They allow, on the one hand, to correct the DFT calculated enthalpies of formation by considering the energy and entropy due to the atom vibrations, which are not negligible for the light hydrogen atom. On the other hand, a large-scale study focused on the modification of the free energy of formation due to hydrogen substitution by its isotopes, known as "isotopic effect". Predictions were made on the nature of this effect as function of temperature. Moreover, the random insertion of hydrogen atoms in solid solution was studied using statistical thermodynamic methods: CVM (Cluster Variation Method) and Monte-Carlo simulation. These methods have been implemented in calculation codes, applied to face centered cubic (fcc) and body-centered cubic (bcc) metals. The input data are the interactions energies between nearest neighbor atoms. They are provided by the CEM (Cluster Expansion Method) coupled with DFT calculations. A comparative study of the Ni-H and Pd-H systems revealed the specificities of the thermodynamic behaviors of both solid interstitial solutions. Furthermore, dihydrogen pressure is an important parameter because many hydrides form only at very high pressure. To improve the Calphad model accuracy at high pressure, the model of Lu et al. was applied to the condensed phases of the Ni-H, Rh-H and Mg-H systems. This model allows to determine the contribution to the free enthalpy due to the pressure force work. The input data may be both quasi-harmonic phonon calculation results and experimental data. Finally, a comprehensive Calphad model of the Ni-H system was carried out by integrating the model of Lu et al. The DFT enthalpy of formation and the mixing enthalpy determined by CEM were used as input data, to complement the available experimental data
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Books on the topic "Calphad"

1

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

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Las capillas posa de San Andrés Calpan, Puebla. [Puebla, México]: Universidad de las Américas Puebla, 1991.

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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. Berlin: 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. Warrendale, PA: TMS (The Minerals, Metals & Materials Society), 2002.

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Urbanismo indígena y español en el siglo XVI: El caso de Calpan. Tlalpan, México, D.F: Universidad Autónoma Metropolitana Xochimilco, División de Ciencias y Artes para el Diseño, 2012.

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Ankara: Kara kalpaklı kent, 1923-1938 = Ankara : city of the black calpac, 1923-1938. İstanbul: İstanbul Araṣtirmalari Enstitüsü, 2009.

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

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

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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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Book chapters on the topic "Calphad"

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Ohtani, Hiroshi. "The CALPHAD Method." In Springer Handbook of Metrology and Testing, 1061–90. Berlin, Heidelberg: 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, 1001–30. Berlin, Heidelberg: 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, 105–34. Berlin, Heidelberg: 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, 57–73. Cham: 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, 399–444. Cham: 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, 75–84. Cham: 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, 373–92. New York: 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), 195–200. Cham: 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, 195–200. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2013. http://dx.doi.org/10.1002/9781118767061.ch31.

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Miodownik, A. P. "Phenomenological Calculations of Phase-Equilibria: the Calphad Approach." In NATO ASI Series, 45–79. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4615-2476-2_3.

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Conference papers on the topic "Calphad"

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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 Manufacturing module in the Thermo-Calc software was released this summer, and it gives a unique possibility to address the problem of solidification during AM, where we obtain a unified treatment of both process parameters and chemistry-dependent thermophysical properties when solving the multiphysics problem of a moving heat source that melts and solidifies metal powder. Examples are shown of the AM module applied to different material classes.
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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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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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Sarich, Conner, Adam Hope, and Jim Rule. "Optimization of Interfacial Energy for Langer-Schwartz Based Precipitation Simulations." In HT2021. ASM International, 2021. http://dx.doi.org/10.31399/asm.cp.ht2021exabp0076.

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Abstract Precipitation kinetics were investigated in select Fe, Ni, and Al alloys using a CALPHAD based precipitation model based on Langer-Schwartz theory. Thermodynamic and kinetic data are taken from commercially available CALPHAD software, but reliable interfacial energy data for precipitates needed for the calculations is often lacking. While models exist to approximate these interfacial energies, this study has focused on deriving more reliable estimates by comparison with experimental data. By performing simulations with thermal histories, nucleation sites, and precipitate morphologies that closely replicate experimental data found in literature, the interfacial energies were optimized until volume fraction and mean radius values closely matched the published data. Using this technique, interfacial energy values have been determined for carbides in Grade 22 low alloy steels, delta phase in Ni 625 and 718, SPhase in Al 2024, and Q’ and β’’ in Al 6111, and can be used for future predictive precipitation simulations.
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Maksimenko, V., and et al. "POSTROENIE MEZhATOMNYH POTENCIALOV V-W NA OSNOVE DANNYH CALPHAD OB JeNTAL''PII OBRAZOVANIJa." In International Workshop "Multiscale Biomechanics and Tribology of Inorganic and Organic Systems" ; Mezhdunarodnaja konferencija "Perspektivnye materialy s ierarhicheskoj strukturoj dlja novyh tehnologij i nadezhnyh konstrukcij" ; VIII Vserossijskaja nauchno-prakticheskaja konferencija s mezhdunarodnym uchastiem, posvjashhennaja 50-letiju osnovanija Instituta himii nefti "Dobycha, podgotovka, transport nefti i gaza". Tomsk State University, 2019. http://dx.doi.org/10.17223/9785946218412/127.

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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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Liu, Huashan, WenJun Zhu, and ZhanPeng Jin. "Prediction of IMC formation during interfacial reactions: Application of CALPHAD approach to electronic package." In High Density Packaging (ICEPT-HDP). IEEE, 2009. http://dx.doi.org/10.1109/icept.2009.5270606.

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Pasini, Willian Martins, Matheus Roberto Bellé, and Vinicius Karlisnki de Barcellos. "APLICAÇÃO DO MÉTODO CALPHAD NO DESENVOLVIMENTO DE NOVOS AÇOS FERRÍTICO MARTENSÍTICO DE ATIVIDADE REDUZIDA." In 72º Congresso Anual da ABM. São Paulo: Editora Blucher, 2017. http://dx.doi.org/10.5151/1516-392x-30392.

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P, Gopalakrishnan, and Senthilkumar M. "CALPHAD Approach to Understand the Semi-Solid Processing Parameters of Al-6Si-4Cu Alloy." In Proceedings of the First International Conference on Combinatorial and Optimization, ICCAP 2021, December 7-8 2021, Chennai, India. EAI, 2021. http://dx.doi.org/10.4108/eai.7-12-2021.2314620.

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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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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), October 2013. http://dx.doi.org/10.2172/1097462.

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