About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Realistic Interface Thermodynamics With Grand Canonical Monte Carlo |
| Author(s) |
Flynn Walsh, Timofey Frolov |
| On-Site Speaker (Planned) |
Flynn Walsh |
| Abstract Scope |
During interface formation, diffusion and segregation locally equilibrate the amount of each element in a grand canonical (or μPT) thermodynamic ensemble. Uncertainty in atomic quantities presents a major challenge for conventional modeling techniques, which add and remove atoms by creating highly improbable interstitials and vacancies. This problem is addressed through the development of a new Monte Carlo method employing gradual atomic transitions. First, an auxiliary system with explicit vacancies maps the grand canonical problem to a canonical one. Within this picture, trial moves are selected with a rigorous biasing scheme based on initial chemical environments. Atoms are then added and removed using reversible, energy-conserving molecular dynamics trajectories, during which species are continuously transmuted. As demonstrated on the grain boundaries of fusion reactor materials, these techniques enable realistic thermodynamic simulations of alloy interfaces. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Thin Films and Interfaces |