About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Consequences of the Solute Vibrational Contribution in Grain Boundary Segregation |
Author(s) |
Nutth Tuchinda, Christopher A. Schuh |
On-Site Speaker (Planned) |
Nutth Tuchinda |
Abstract Scope |
A full understanding of solute segregation free energy is needed to predict segregation solute content via isotherm models. Recent progress in estimating the vibrational contribution to the excess entropies in polycrystals allows a more rigorous model of solute segregation at finite temperatures. Atomistic segregation energy and entropy also show linear compensation effects, but these are found to be drastically different from the reported experimental macroscopic compensation effects. This discrepancy can be explained via the spectral nature of grain boundary sites, which we analyze in detail in this talk. We show how using a single “average” set of segregation energy and entropy in the interpretation of experiments gives rise to non-entropic (artificial) temperature dependencies. The results and trends in this work suggest that the spectral model is needed to accurately and physically account for excess entropic terms in grain boundary segregation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |