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Journal articles on the topic 'Calphad'

Author: Grafiati

Published: 4 June 2021

Last updated: 7 July 2024

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Kattner, Ursula R., In-Ho Jung, and Andre Schneider. "CALPHAD Young Leader Award (CYLA)." Calphad 75 (December 2021): 102347. http://dx.doi.org/10.1016/j.calphad.2021.102347.

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12

Ågren, John. "Calculation of phase diagrams: Calphad." Current Opinion in Solid State and Materials Science 1, no. 3 (June 1996): 355–60. http://dx.doi.org/10.1016/s1359-0286(96)80025-8.

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13

Pollard, Carlee K. "CALPHAD XXXII 2003 conference proceedings." Calphad 28, no. 3 (September 2004): 241–73. http://dx.doi.org/10.1016/j.calphad.2004.10.004.

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14

Pollard, Carlee K. "CALPHAD XXXIII 2004 conference proceedings." Calphad 28, no. 4 (December 2004): 383–434. http://dx.doi.org/10.1016/j.calphad.2005.01.001.

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15

Oonk, Harry A. J. "CALPHAD XXXIV 2005 conference summary." Calphad 30, no. 2 (June 2006): 97–130. http://dx.doi.org/10.1016/j.calphad.2006.01.002.

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16

Ranalli, Carlee K. "CALPHAD XXXV 2006 conference proceedings." Calphad 31, no. 3 (September 2007): 399–411. http://dx.doi.org/10.1016/j.calphad.2006.11.007.

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17

Spencer, P. J. "A brief history of CALPHAD." Calphad 32, no. 1 (March 2008): 1–8. http://dx.doi.org/10.1016/j.calphad.2007.10.001.

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18

Ågren, John. "The materials genome and CALPHAD." Chinese Science Bulletin 59, no. 15 (January 29, 2014): 1635–40. http://dx.doi.org/10.1007/s11434-013-0108-2.

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19

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

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20

Lin, Yu, Abhinav Saboo, Ramón Frey, Sam Sorkin, Jiadong Gong, Gregory B. Olson, Meng Li, and Changning Niu. "CALPHAD Uncertainty Quantification and TDBX." JOM 73, no. 1 (October 15, 2020): 116–25. http://dx.doi.org/10.1007/s11837-020-04405-z.

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21

NISHIZAWA, T. "ChemInform Abstract: Progress of CALPHAD." ChemInform 24, no. 25 (August 20, 2010): no. http://dx.doi.org/10.1002/chin.199325328.

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22

Kaptay, George. "Nano-Calphad: extension of the Calphad method to systems with nano-phases and complexions." Journal of Materials Science 47, no. 24 (August 8, 2012): 8320–35. http://dx.doi.org/10.1007/s10853-012-6772-9.

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23

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

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

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24

Otis, Richard, Brandon Bocklund, and Zi‐Kui Liu. "Sensitivity estimation for calculated phase equilibria." Journal of Materials Research 36, no. 1 (January 15, 2021): 140–50. http://dx.doi.org/10.1557/s43578-020-00073-6.

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AbstractThe development of a consistent framework for Calphad model sensitivity is necessary for the rational reduction of uncertainty via new models and experiments. In the present work, a sensitivity theory for Calphad was developed, and a closed‐form expression for the log‐likelihood gradient and Hessian of a multi‐phase equilibrium measurement was presented. The inherent locality of the defined sensitivity metric was mitigated through the use of Monte Carlo averaging. A case study of the Cr–Ni system was used to demonstrate visualizations and analyses enabled by the developed theory. Criteria based on the classical Cramér–Rao bound were shown to be a useful diagnostic in assessing the accuracy of parameter covariance estimates from Markov Chain Monte Carlo. The developed sensitivity framework was applied to estimate the statistical value of phase equilibria measurements in comparison with thermochemical measurements, with implications for Calphad model uncertainty reduction.

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25

Garzón, C. M., and A. P. Tschiptschin. "Modelamento termodinâmico e cinético por meio do método Calphad do processamento térmico e termoquímico de aços." Matéria (Rio de Janeiro) 11, no. 2 (2006): 70–87. http://dx.doi.org/10.1590/s1517-70762006000200002.

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Na década de 1970 Kaufman e Bernstein realizaram trabalho pioneiro sobre modelamento numérico da termodinâmica de sistemas multicomponentes e fundaram o grupo CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry), que tem como propósito promover a termodinâmica computacional e desenvolver programas computacionais para: (i) avaliar e validar dados experimentais (e teóricos) para incorporá-los às bases de dados auto-consistentes, (ii) representar as propriedades termodinâmicas de sistemas multicomponentes, (iii) modelar processos tecnológicos. Além de programas para modelamento termodinâmico, vários programas computacionais CALPHAD têm sido desenvolvidos, também, para calcular a cinética de transformações de fase controladas por difusão, os quais têm interfase com programas de calculo termodinâmico e com bases de dados de mobilidades atômicas. No presente trabalho relatam-se diferentes exemplos do uso do método CALPHAD para o modelamento matemático de diferentes processamentos térmicos e termoquímicos de aços, os quais correspondem a estudos de casos realizados no departamento de Engenharia Metalúrgica e de Materiais da Escola Politécnica da Universidade de São Paulo. Por meio de modelamento CALPHAD foi possível otimizar os parâmetros de processamento durante: a nitretação de aços de alta liga, o processamento térmico de aços TRIP, a produção de nitretos CrN e Cr2N a partir de pó de cromo, o tratamento térmico de solubilização de aços inoxidáveis e o tratamento térmico de decomposição de carbonetos em aços ferramenta.

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26

Du, Y., J. Wang, Y. F. Ouyang, L. J. Zhang, Z. H. Yuan, S. H. Liu, and P. Nash. "An approach to determine enthalpies of formation for ternary compounds." Journal of Mining and Metallurgy, Section B: Metallurgy 46, no. 1 (2010): 1–9. http://dx.doi.org/10.2298/jmmb1001001d.

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An integrated approach of experiment and theoretical computation to acquire enthalpies of formation for ternary compounds is described. The enthalpies of formation (DHf ) for Al71Fe19Si10 and Al31Mn6Ni2 are measured via a calorimeter. Miedema model, CALPHAD and first-principles method are employed to calculate DHf for the above compounds and several Al-based ternary compounds. It is found that first-principles generated data yield good agreements with experimental values and thus can be used as key 'experimental data', which are needed for CALPHAD approach.

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27

Lu, De Ping, Wei Guo, Jiang Jiang, Lei Lu, Jin Zou, Qing Feng Fu, and Ke Ming Liu. "Effect of Carbon on the Microstructure of a Cu-Fe Alloy." Solid State Phenomena 279 (August 2018): 49–54. http://dx.doi.org/10.4028/www.scientific.net/ssp.279.49.

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The effect of C addition on the microstructure of a Cu-Fe alloy was investigated by combining the calculation of phase diagram (calphad) and the experimental research. The calphad results indicated that the addition of C substantially enlarged the zone of liquid immiscibility gap in the metastable phase diagram of Cu-Fe alloy. In addition, the larger the addition content of C was, the more obvious the phenomenon was. As a result, the presence of trace amounts of C in the Cu-Fe alloy containing 5~20% (wt.) Fe would cause the liquid phase separation of Cu-rich and Fe-rich liquid phases during the solidification process of the alloy. The experimental results showed that the dendritic secondary phase in the as-cast microstructure of the Cu-14Fe alloy tended to be spheroidized after the addition of C due to the separation of Cu-rich and Fe-rich liquid phases. With the increasing content of C, the volume fraction and the average diameter of the spherical Fe-rich particles both increased. The calphad conclusions are in agreement with the experimental results.

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28

Olson, G. B., and C. J. Kuehmann. "Materials genomics: From CALPHAD to flight." Scripta Materialia 70 (January 2014): 25–30. http://dx.doi.org/10.1016/j.scriptamat.2013.08.032.

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29

Moser, Zbigniew, Rafał Kozubski, Krzysztof Fitzner, Wojciech Zakulski, and Ewa Bełtowska-Lehman. "Summary of the CALPHAD XXXIII meeting." Calphad 28, no. 2 (June 2004): 105–7. http://dx.doi.org/10.1016/j.calphad.2004.08.007.

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30

Brosh, Eli, Guy Makov, and Roni Z. Shneck. "Application of CALPHAD to high pressures." Calphad 31, no. 2 (June 2007): 173–85. http://dx.doi.org/10.1016/j.calphad.2006.12.008.

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31

Fries, Suzana G., and Tatjana Jantzen. "Compilation of `CALPHAD' formation enthalpy data." Thermochimica Acta 314, no. 1-2 (April 1998): 23–33. http://dx.doi.org/10.1016/s0040-6031(97)00478-4.

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32

Nishizawa, Taiji. "Progress of CALPHAD ( calculation phase diagram )." Bulletin of the Japan Institute of Metals 31, no. 5 (1992): 389–97. http://dx.doi.org/10.2320/materia1962.31.389.

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33

Zhang, Fan, and Ursula Kattner. "CALPHAD and the High Entropy Alloy." Journal of Phase Equilibria and Diffusion 36, no. 1 (January 6, 2015): 1–2. http://dx.doi.org/10.1007/s11669-014-0360-4.

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34

Ohtani, Hiroshi, N. Hanaya, and Mitsuhiro Hasebe. "Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach." Materials Science Forum 539-543 (March 2007): 2413–18. http://dx.doi.org/10.4028/www.scientific.net/msf.539-543.2413.

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A thermodynamic analysis of the Fe−M−P (M = Nb, Ti) ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, thermodynamic properties of orthorhombic anti-PbCl2-type FeMP were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe−M−P ternary phase diagrams whose contents are uncertain so far were calculated with a high degree of probability. Phase diagrams for high-purity ferritic stainless steels obtained following the same procedure are also presented.

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35

Rabin, Daniel, David Fuks, and Yaniv Gelbstein. "Al solubility in (Ti1−cAlc)NiSn half-Heusler alloy." Physical Chemistry Chemical Physics 21, no. 14 (2019): 7524–33. http://dx.doi.org/10.1039/c9cp00764d.

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36

Kroupa, A., T. Káňa, J. Buršík, A. Zemanová, and M. Šob. "Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni–Sn." Physical Chemistry Chemical Physics 17, no. 42 (2015): 28200–28210. http://dx.doi.org/10.1039/c5cp00281h.

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37

He, Zhi, Hao Bin Zhou, Zhong Yao Zhang, and Lan Yun Li. "The Solidification Path due to the Solute Redistribution of Al-Si-Mg Alloys." Advanced Materials Research 361-363 (October 2011): 1354–56. http://dx.doi.org/10.4028/www.scientific.net/amr.361-363.1354.

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The solution redistribution was an important phenomenon during the solidification of multi-component alloys. The different paths of solidification of different component Al-Si-Mg alloys were calculated in this paper. The calculations were coupled with CALPHAD technology. The interaction of solutes would change the solute redistribution coefficients during the solidification especially in the ends of solidification. The solidification paths were calculated by employing the CALPHAD technology and the binary partition coefficients separately. The results show that errors exist under assuming the partition coefficients of solutes as a constant due to the interaction between solutes in ternary alloys. The predicted solidification processes of Al-Si-Mg alloys agree well with the experimental results in this paper.

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38

Kim, Han Gyeol, Joonho Lee, and Guy Makov. "Phase Diagram of Binary Alloy Nanoparticles under High Pressure." Materials 14, no. 11 (May 29, 2021): 2929. http://dx.doi.org/10.3390/ma14112929.

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CALPHAD (CALculation of PHAse Diagram) is a useful tool to construct phase diagrams of various materials under different thermodynamic conditions. Researchers have extended the use of the CALPHAD method to nanophase diagrams and pressure phase diagrams. In this study, the phase diagram of an arbitrary A–B nanoparticle system under pressure was investigated. The effects of the interaction parameter and excess volume were investigated with increasing pressure. The eutectic temperature was found to decrease in most cases, except when the interaction parameter in the liquid was zero and that in the solid was positive, while the excess volume parameter of the liquid was positive. Under these conditions, the eutectic temperature increased with increasing pressure.

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39

"Calphad XXXV." Calphad 29, no. 2 (June 2005): I. http://dx.doi.org/10.1016/s0364-5916(05)00069-6.

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40

"Calphad XXXV." Calphad 29, no. 3 (September 2005): I. http://dx.doi.org/10.1016/s0364-5916(05)00091-x.

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41

"Calphad XXXV." Calphad 29, no. 4 (December 2005): I. http://dx.doi.org/10.1016/s0364-5916(05)00105-7.

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42

"Calphad XXXV." Calphad 29, no. 1 (March 2005): I. http://dx.doi.org/10.1016/j.calphad.2005.05.002.

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43

"CALPHAD XXXIX." Calphad 33, no. 3 (September 2009): 441. http://dx.doi.org/10.1016/j.calphad.2009.08.001.

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44

"2010 CALPHAD awards." Calphad 35, no. 1 (March 2011): iii. http://dx.doi.org/10.1016/j.calphad.2010.12.001.

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45

"First announcement calphad XXXI." Calphad 25, no. 1 (March 2001): 135. http://dx.doi.org/10.1016/s0364-5916(01)00036-0.

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46

"Announcement for calphad meeting." Calphad 28, no. 1 (March 2004): I. http://dx.doi.org/10.1016/s0364-5916(04)00046-x.

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47

"First announcement CALPHAD XXVII." Calphad 21, no. 2 (June 1997): 287. http://dx.doi.org/10.1016/s0364-5916(97)90000-6.

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48

"Second announcement CALPHAD XXVII." Calphad 21, no. 3 (September 1997): 451. http://dx.doi.org/10.1016/s0364-5916(97)90005-5.

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49

"Fourth announcement CALPHAD XXVI." Calphad 21, no. 1 (March 1997): 137. http://dx.doi.org/10.1016/s0364-5916(97)90017-1.

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50

"Third announcement CALPHAD XXVIII." Calphad 22, no. 4 (December 1998): 545. http://dx.doi.org/10.1016/s0364-5916(98)90001-3.

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