| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Bcc-Superalloys
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| Presentation Title |
Atomistic simulations of Cr-Si alloys |
| Author(s) |
Thomas Hammerschmidt |
| On-Site Speaker (Planned) |
Thomas Hammerschmidt |
| Abstract Scope |
Chromium-based alloys are promising candidates as structural materials for high-temperature applications. The Cr-Si system is particularly interesting due to its low density. Despite the growing interest in this class of alloys, there is little insight in the atomistic processes that govern the structural stability and plastic deformation of the Cr-Si bcc/A15 two-phase alloy. A central challenge for atomistic simulations are the antipodal requirements of sufficiently high reliability and sufficiently low computational cost. Here, an atomic cluster expansion (ACE) for the Cr-Si is presented as a machine-learning interatomic potential that paves the way to atomistic simulations at extended time and length scales. The ACE parameterization is based on a large set of density-functional theory calculations for Si, Cr and Cr-Si that cover a broad range of local atomic environments. The ACE model is applied to the computation of thermodynamic and mechanical properties of Cr-Si alloys with bcc/A15 microstructure.
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| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Temperature Materials, Modeling and Simulation, Machine Learning |