About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Local Ordering in Materials and Its Impacts on Mechanical Behaviors, Radiation Damage, and Corrosion
|
Presentation Title |
Grain Boundary Segregation in Polycrystals: Isotherms, Computation, and Data Science |
Author(s) |
Malik Wagih, Christopher A. Schuh |
On-Site Speaker (Planned) |
Malik Wagih |
Abstract Scope |
Solute segregation at grain boundaries (GBs) strongly impacts, among others, the corrosion resistance and mechanical properties of metallic alloys. The local atomic environment of a GB site determines how well it can accommodate a solute atom, which can range from being repulsive to strongly attractive. It is therefore important to have a thorough understanding of the vast range of local atomic environments at the GB network in order to be able to control and design for solute segregation in polycrystalline alloys. In this talk, we will review our recent work to develop thermodynamic, computational, and data science frameworks to rigorously understand this phenomenon at the atomistic scale, and to develop comprehensive segregation databases for hundreds of substitutional alloys. We will also discuss how we are extending these frameworks to address the challenging problem of interstitial segregation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Machine Learning |