About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Assessment of Spinodal Decomposition in Cr-W Based Smart and High-entropy Alloys from First-principles Modelling |
Author(s) |
Duc Nguyen-Manh, Jan S. Wrobel, Damian Sobieraj |
On-Site Speaker (Planned) |
Duc Nguyen-Manh |
Abstract Scope |
Self-passivating Metal Alloys (W-Cr-Y-Zr) with Reduced Thermo-oxidation (SMART) and High-Entropy Alloys (HEA) W-Cr-V-Ta with outstanding radiation resistance are under development as plasma-facing materials for the future fusion power plants. The phase stability and short-range order (SRO) of these alloys has been investigated, using a combination of Density Functional Theory and Cluster Expansion methods and Monte-Carlo simulations using thermodynamic integration method. It is found that alloying Zr into SMART W alloys increases the temperature of spinodal decomposition between W and Cr in a comparison with those investigated previously for W-Cr-Y alloys. The chemical SRO between Y-Zr is predicted to be strongly negative leading to the co-segregation of these elements. For the high concentrated HEAs, the competition between spinodal decomposition and radiation effects is discussed in term of free energies and W-Cr SRO computed as a function of temperature and alloy compositions and in a comparison with experimental observations of radiation-induced segregation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Nuclear Materials, Phase Transformations |