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Journal articles on the topic 'Calphad'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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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

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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 (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 (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 (2007): 1. http://dx.doi.org/10.1016/j.calphad.2006.08.001.

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6

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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7

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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8

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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9

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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10

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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11

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

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We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). T

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12

Luo, Chunhui, Karin Hansson, Zhili Song, et al. "Modelling Microstructure in Casting of Steel via CALPHAD-Based ICME Approach." Alloys 2, no. 4 (2023): 321–43. http://dx.doi.org/10.3390/alloys2040021.

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Integrated computational materials engineering (ICME) is emerging as an increasingly powerful approach to integrate computational materials science tools into a holistic system and address the multiscale modeling challenges in the processing of advanced steels. This work aims at incorporating macroscopic model (finite element-based thermal model) and microscopic model (CALPHAD-based microstructure model), building an industry-oriented computational tool (MICAST) for casting of steels. Two case studies were performed for solidification simulations of tool steel and stainless steel by using the

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13

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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14

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

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15

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

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16

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

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17

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

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18

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

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19

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

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20

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

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21

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

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22

Lin, Yu, Abhinav Saboo, Ramón Frey, et al. "CALPHAD Uncertainty Quantification and TDBX." JOM 73, no. 1 (2020): 116–25. http://dx.doi.org/10.1007/s11837-020-04405-z.

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23

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

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24

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

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25

Otis, Richard, Brandon Bocklund, and Zi‐Kui Liu. "Sensitivity estimation for calculated phase equilibria." Journal of Materials Research 36, no. 1 (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. Crite

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26

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 termo

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27

Uzunoğlu, Yusuf, and Yusuf Alaca. "Inverse Prediction of the CALPHAD-Modeled Physical Properties of Superalloys Using Explainable Artificial Intelligence and Artificial Neural Networks." Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 14, no. 1 (2025): 331–47. https://doi.org/10.17798/bitlisfen.1586564.

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The CALPHAD methodology models the physical, mechanical, and thermodynamic properties of materials based on specified alloy compositions using phase equilibrium calculations and thermodynamic databases. With the CALPHAD approach, millions of material-property data can be obtained for each alloy composition over various temperature ranges. However, finding an alloy with the desired properties often requires lengthy trial-and-error processes that involve manually adjusting the composition. In this study, the goal is to inverse this approach using artificial intelligence to predict alloy composit

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28

Du, Y., J. Wang, Y. F. Ouyang, et al. "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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29

Lu, De Ping, Wei Guo, Jiang Jiang, et al. "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 th

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30

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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31

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

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32

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

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33

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

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34

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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35

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

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36

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 pro

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37

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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38

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

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39

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

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40

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

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41

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

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42

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

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43

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

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44

Li, Xi, Jiyuan Deng, Xing Zuo, et al. "The viscosity re-assessment of the Cu–X (X = Ag, Al, Sn, Mg) and Ag–X (X = Sn, Sb, In, Au) liquid alloys." International Journal of Modern Physics B, July 20, 2024. http://dx.doi.org/10.1142/s0217979225400375.

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The viscosity of the eight binary systems (Cu–X ([Formula: see text], Al, Sn, Mg) system and Ag–X ([Formula: see text], Sb, In, Au)) was re-assessed, employing a new CALPHAD-type equation model proposed in our previous work. The calculated viscosities of the binary alloys were compared with the experimental data. It was found that this CALPHAD-type equation is very effective in fitting with the experimental data. Therefore, this work proves the validity of our new CALPHAD-type equation model for accurate viscosity predictions in alloys with varying component compositions.

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45

Bosi, Ecio, Ashok Meghwal, Surinder Singh, Paul Munroe, Christopher C. Berndt, and Andrew Siao Ming Ang. "Empirical and Computational-Based Phase Predictions of Thermal Sprayed High-Entropy Alloys." Journal of Thermal Spray Technology, April 25, 2023. http://dx.doi.org/10.1007/s11666-023-01586-2.

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AbstractDue to the wide range of compositional possibilities in the high-entropy alloy (HEA) field, empirical models and the CALPHAD method have been implemented to efficiently design HEAs. Although most design strategies have been tested on as-cast alloys, their validation for thermal sprayed HEA coatings is lacking. In this work, empirical models and the CALPHAD method under equilibrium and non-equilibrium conditions are assessed for phase prediction in five HEAs in the as-cast, laser clad and thermal sprayed conditions. High-velocity oxygen fuel coatings were prepared for these five HEAs, a

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46

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

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47

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

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48

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

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49

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

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50

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

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