About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Transmutation Effects in Materials in Fission, Fusion, and Spallation Environments
|
| Presentation Title |
MECx: A Transferable Surrogate Model for Minimum Energy Configurations in Transmuted Tungsten Alloys |
| Author(s) |
Gaurav Arora, David Cereceda |
| On-Site Speaker (Planned) |
Gaurav Arora |
| Abstract Scope |
Predicting chemical ordering in transmuted tungsten alloys is important for understanding plasma-facing materials under fusion-relevant irradiation. This work extends our Minimum Energy Configuration eXplorer (MECx) framework to transmuted W-based alloys containing Ta, Re, and Os as transmutation products. MECx combines descriptor-guided sampling,surrogate modeling, and MC configurational search to identify minimum-energy chemical configurations. The surrogate is trained only on the year-10 transmutation state, which has the highest solute concentration, using 50 DFT calculations selected by Latin hypercube sampling. This fixed descriptor-space strategy avoids repeated retraining, offering an efficient alternative to iterative active-learning workflows while retaining accuracy. Once trained, MECx transfers across untrained transmutation years, predicting minimum-energy configurations whose energies agree with direct DFT within 3 meV/atom. As an on-lattice framework, MECx is computationally efficient compared with off-lattice machine-learning interatomic potentials. The resulting ordered ground states provide physically informed starting points for calculating mechanical response, defect energetics, and irradiation-relevant property evolution. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, High-Entropy Alloys, Modeling and Simulation |