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Communication Dans Un Congrès Année : 2021

Development of thermokinetic tools for phase transformation studies of Zr alloys in service and LOCA conditions

Caroline Toffolon-Masclet
Laure Martinelli
Clara Desgranges
Paul Lafaye
  • Fonction : Auteur
Jean-Christophe Brachet
Fabrice Legendre
  • Fonction : Auteur
Daniel Monceau

Résumé

Thermodynamic and kinetic calculations are commonly used for forecasting phase transformations in multi-component alloys as a function of composition, temperature and time. They also turn to be very useful for new alloys design. Thus, in the framework of the qualification of existing industrial alloys and the development of new ones (Cr coated Zr alloys for instance), a new generation of thermodynamic database has been developed thanks to the systematic use of ab initio calculations. Indeed, DFT (Density Functional Theory) calculations are significant for the determination of formation enthalpies of stable and metastable phases. Moreover, SQS method (Special Quasirandom Structure) is used for the prediction of fcc, bcc and hcp mixing enthalpies in binary solid solutions. software (free software for multicomponent equilibrium calculations). This tool has been developed to simulate with accuracy oxide growth and oxygen diffusion into the alloy during hightemperature 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.

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Chimie
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Dates et versions

hal-03384611 , version 1 (19-10-2021)

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Caroline Toffolon-Masclet, Laure Martinelli, Clara Desgranges, Paul Lafaye, Jean-Christophe Brachet, et al.. Development of thermokinetic tools for phase transformation studies of Zr alloys in service and LOCA conditions. 19TH INTERNATIONAL SYMPOSIUM ON ZIRCONIUM IN THE NUCLEAR INDUSTRY, May 2019, Manchester, United Kingdom. pp.833-854, ⟨10.1520/STP162220190040⟩. ⟨hal-03384611⟩
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