SYMPOSIA PAPER Published: 28 July 2021
STP162220190040

Development of Thermokinetic Tools for Phase Transformation Studies of Zr Alloys for Both In-Service and LOCA Conditions

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Thermodynamic and kinetic calculations are commonly used for forecasting phase transformations in multicomponent alloys as a function of composition, temperature, and time. They also turn to be very useful for new alloy design. Thus, in the framework of the qualification of existing industrial alloys and the development of new ones (chromium [Cr]-coated zirconium [Zr] alloys, for instance), a new generation of thermodynamic databases has been developed thanks to the systematic use of ab initio calculations. Indeed, density functional theory calculations are significant for the determination of formation enthalpies of stable and metastable phases. Moreover, the special quasirandom structure method is used for the prediction of face-centered cubic, body-centered cubic, and hexagonal closest packed mixing enthalpies in binary solid solutions. The resulting thermodynamic database is a very powerful tool for correctly predicting second-phase precipitate occurrence in industrial alloys and precisely calculate their volume fraction, chemical composition, and existence domain as a function of temperature. The second part of the paper deals with the development of the Ekinox-Zr numerical tool that has been linked to the Zr thermodynamic database using the OpenCalphad Application Software Interface (OCASI) interface of the OpenCalphad software (a free software for multicomponent equilibrium calculations). This tool has been developed to accurately simulate oxide growth and oxygen diffusion into the alloy during high-temperature isothermal oxidation of Zr alloys. The recent developments have been dedicated to the simulation of high-temperature transients showing a good agreement with experimental data.

Author Information

Toffolon-Masclet, Caroline
DEN-Service de Recherches Métallurgiques Appliquées, CEA, Université Paris-Saclay, FR
Martinelli, Laure
DEN-Service de la Corrosion et du Comportement des Matériaux dans leur Environnement, CEA, Université Paris-Saclay, FR
Desgranges, Clara
Safran-Tech, rue des jeunes bois, Magny les hameaux, FR
Lafaye, Paul
Centre for Research in Computational Thermochemistry (CRCT), Department of Chemical Engineering, Polytechnique Montréal, Montréal, Québec, CA
Brachet, Jean-Christophe
DEN-Service de Recherches Métallurgiques Appliquées, CEA, Université Paris-Saclay, FR
Legendre, Fabrice
DEN-Service de la Corrosion et du Comportement des Matériaux dans leur Environnement, CEA, Université Paris-Saclay, FR
Crivello, Jean-Claude
Univ Paris Est Créteil, CNRS, ICMPE, FR
Joubert, Jean-Marc
Univ Paris Est Créteil, CNRS, ICMPE, FR
Monceau, Daniel
CIRIMAT, CNRS, INPT, UPS, ENSIACET, Université de Toulouse, FR
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Pages: 833–854
DOI: 10.1520/STP162220190040
ISBN-EB: 978-0-8031-7691-1
ISBN-13: 978-0-8031-7690-4