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Meeting

2025 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

A Dual-Solute Model for Grain Boundary Segregation Prediction in Nanocrystalline Metals

Author(s)

Zuoyong Zhang, Chuang Deng

On-Site Speaker (Planned)

Zuoyong Zhang

Abstract Scope

Solute segregation at grain boundaries (GBs) can significantly influence the properties of nanocrystalline metals. In recent years, the spectral approach has emerged as a powerful tool to predict GB segregation. Nevertheless, previous prediction models based on this approach relied heavily on the per-site segregation energy spectrum, which excludes the information on solute-solute interactions. In this work, we introduced a dual-solute segregation framework whose segregation energy spectra intrinsically consider the solute-solute interactions. Further improvement was made by treating the GB volume fraction as a varying parameter, scaling with the total solute concentration and temperature. The refined dual-solute model can accurately predict solute segregation at GBs, obtained from hybrid Molecular Dynamics/Monte Carlo simulations within a broad temperature range with varying solute concentrations before forming secondary phases. This dual-solute model provides an alternative and effective way to predict GB segregation with considerable accuracy in nanocrystalline metals.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering, Nanotechnology,

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