About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
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| Symposium
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Transmutation Effects in Materials in Fission, Fusion, and Spallation Environments
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| Presentation Title |
Machine Learned Interatomic Potentials for Molecular Dynamics Modeling of Transmutation Products in Fusion First Wall Materials |
| Author(s) |
Mary Alice Cusentino, Anus Manzoor, Thomas Spencer, Yusheng Jin, Krishna Chaitanya Pitike, Wahyu Steyawan, Sudipta Paul, Izabela A. Szlufarska, Jason Trelewicz, Jaime Marian |
| On-Site Speaker (Planned) |
Mary Alice Cusentino |
| Abstract Scope |
First wall materials of fusion reactors will be exposed to 14 MeV neutrons which will not only alter the microstructure of these materials but introduce transmutation products that will modify the thermomechanical and radiation response of the material. It will be critical to understand how this evolving chemistry will impact material degradation and ultimately the lifetime of first wall materials. Atomistic modeling plays a key role in determining how transmutation products will impact thermomechanical properties and point defect evolution. However, there is a lack of interatomic potentials for simulating these materials. In this presentation, we will discuss the development of Atomic Cluster Expansion (ACE) potentials for W-Re, Si-C-Mg, and Fe-Cr-Mn. The ACE potentials were optimized to predict accurate point defect properties and in particular, the W-Re potential predicts Re clustering only in the presence of vacancies. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
| Proceedings Inclusion? |
Planned: |