About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
A Lattice Monte Carlo Approach to Spectral Grain Boundary Segregation |
Author(s) |
Thomas P. Matson, Christopher A. Schuh |
On-Site Speaker (Planned) |
Thomas P. Matson |
Abstract Scope |
Spectral information, which captures the full distribution of grain boundary environments, is necessary for a complete understanding of grain boundary solute segregation. Spectral grain boundary segregation models have recently been extended to include spectral solute-solute interactions, allowing for rigorous thermodynamics of polycrystals even at non-dilute concentrations. However, existing models are typically isotherms which rely on random mixing assumptions, and often fail when solute-solute interactions are strong relative to the available segregation energies. In this talk, we present a lattice Monte Carlo model that incorporates spectral grain boundary segregation, including solute-solute interactions, and takes direct atomistic measurements as input parameters. We use this model to analyze the interplay between solute-solute interactions and spectral segregation, and to illustrate the physical importance of the spectral approach. Lastly, we use thermodynamic integration to measure the configurational entropy and free energy as a function of grain size, which has relevance for nanocrystalline alloy design. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |