| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
|
| Presentation Title |
Spectrum-based Isotherms for Grain Boundary Segregation |
| Author(s) |
Christopher A. Schuh, Malik Wagih, Nutth Tuchinda, Thomas Matson |
| On-Site Speaker (Planned) |
Christopher A. Schuh |
| Abstract Scope |
There are two complementary views of grain boundary segregation common in the literature: (i) thermodynamic isotherms, which treat an ‘average’ segregation response of many sites, and (ii) specific segregation-site-based analysis, which is often limited to symmetric boundaries. Thanks to advances in computing and data science, it is now possible to combine these methods into a spectral isotherm model that can treat complex systems including polycrystals. This talk will review our development of the spectral isotherm model, including its rigorous calculation for individual polycrystalline alloys and the use of data science to extend its reach to many systems. The development of a complete model requires many details, including a dilute-limit spectrum, a correction for solute interactions at higher concentrations, and the effects of triple junctions and grain size-dependence. Ultimately, the spectral approach solves many problems with classical models and permits rigorous thermodynamic assessment of nanocrystalline alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Thin Films and Interfaces |