About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
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Local Ordering in Materials and Its Impacts on Mechanical Behaviors, Radiation Damage, and Corrosion
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Presentation Title |
Quantitative Assessment of Short-range Order in Atomistic Simulations of High-entropy Alloys |
Author(s) |
Killian Sheriff, Yifan Cao, Rodrigo Freitas |
On-Site Speaker (Planned) |
Killian Sheriff |
Abstract Scope |
Characterization of short-range order (SRO) in atomistic simulations has been mostly limited to evaluating Warren-Cowley parameters. Yet, this approach is incomplete as distinct local atomic configurations sharing the same chemical concentration are indistinguishable. Here, we propose a generalized framework, based on graph-convolution neural networks equivariant to E(3) symmetry operations, statistical mechanics, and information theory, capable of completely identifying the set of distinct local atomic bonding environments and their associated population densities in high-entropy alloys. This approach leads to a quantitative characterization of the SRO state and provides a natural and predictive framework for evaluation of SRO domain sizes. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Machine Learning |