About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
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| Presentation Title |
Predicting Grain Boundary Segregation in Nanocrystalline Metals: Incorporating Solute–Solute Interactions into the Spectral Approach
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| Author(s) |
Chuang Deng, Zuoyong Zhang |
| On-Site Speaker (Planned) |
Chuang Deng |
| Abstract Scope |
Grain boundary (GB) segregation strongly influences the stability, mechanical behavior, and functional properties of nanocrystalline metals. The spectral approach has emerged as an efficient framework for predicting GB segregation, but existing models are based on per-site segregation energy distributions and neglect solute–solute interactions, limiting their applicability at higher solute concentrations and in multicomponent systems.
In this talk, we present an enhanced spectral framework in which segregation energy spectra intrinsically incorporate solute–solute interactions. The model accurately reproduces GB segregation behavior from hybrid molecular dynamics/Monte Carlo simulations over a wide range of temperatures and solute concentrations prior to secondary-phase formation in several binary alloys. We further extend the framework to ternary alloys and demonstrate its ability to predict co-segregation of multiple solute species. The results reveal that solute–solute interactions can outweigh site competition effects and significantly influence segregation behavior, providing new insights for the design of advanced nanocrystalline alloys. |
| Proceedings Inclusion? |
Planned: |