|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||An atomistic framework to understand solute grain boundary segregation in a polycrystal
||Malik Wagih, Christopher A. Schuh
|On-Site Speaker (Planned)
Solute segregation at grain boundaries (GBs) is a potent approach to thermally stabilize nanocrystalline alloys. A basic requirement for this approach is the ability to correctly predict the magnitude of such segregation in a given alloy system. To date, the main thermodynamic models used to solve for the extent of segregation treat GBs as a “lump” region that only has one site-type available for segregation. This treatment represents a major simplification, and is in fact oversimplified for even the most ordered types of GBs; it takes into account neither the variety of types of GBs present in a polycrystal nor the variation of atomic sites within each individual GB. This talk will outline a thermodynamic and computational framework to determine the distribution of GB segregation energies in a polycrystalline binary alloy and highlight the significance of such distributions on the prediction of solute segregation at GBs.
||Planned: Supplemental Proceedings volume