About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Effect of Alloying Elements on the Stability of (Cr,Zr) Intermetallic Phases |
Author(s) |
Theresa Davey, Ying Chen |
On-Site Speaker (Planned) |
Theresa Davey |
Abstract Scope |
The application of chromium-based coatings to zirconium alloy clad nuclear fuels may improve safety margins in loss-of-coolant accidents. When exposed to steam in a high-temperature accident scenario, a Cr2O3 scale will form on the surface, preventing catastrophic oxidation of the zirconium alloy. An intermetallic layer of ZrCr2 will form between the Cr-based coating and the Zr-based alloy, and diffusion of Cr, Zr, and other alloying elements will occur in each of the metallic layers.
The stability of the ZrCr2 Laves phases and the bcc and hcp solid solution phases is explored using first-principles calculation. Special Quasirandom Structures (SQS) are used to represent chemical mixtures in the bcc and hcp solid solutions and antisite mixing in the Laves phases. The calculated energies are incorporated into a Calphad-type thermodynamic database. The effect of alloying elements (e.g. Fe, Ni, Sn, Nb) on the stability and stoichiometry range of each phase is also considered. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nuclear Materials |