|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
||Using Grain Boundary Segregation Spectra to Design for Nanocrystalline Stability
||Malik Wagih, Christopher A. Schuh
|On-Site Speaker (Planned)
The segregation of solute atoms at grain boundaries (GBs) is a key route to thermodynamically stabilize nanocrystalline alloys. To date, the standard approach to design and screen for nanocrystalline stability uses a simplified representation that treats the GB network as a “single” entity, with an “averaged” value to quantify the tendency of solute atoms to segregate at the GB i.e. an “averaged” segregation energy. This simplification, however, ignores the variety of local atomic environments or site-types available at the GB in polycrystals, which results in a spectrum of segregation energies. In this talk, we remove this simplification, and outline enthalpic screening criteria to design for nanocrystalline stability, which takes into account the spectrality of the GB network. We proceed to apply the developed criteria to screen over 200 binary alloys for nanocrystalline stability, using segregation spectra obtained from our recently developed machine learning framework, which we briefly discuss as well.
||Modeling and Simulation, Machine Learning, Nanotechnology