About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Complete thermodynamic modeling of crystal interfaces |
| Author(s) |
Flynn Walsh, Timofey Frolov |
| On-Site Speaker (Planned) |
Flynn Walsh |
| Abstract Scope |
The atomic structures of crystalline interfaces are challenging to predict due to their many degrees of freedom: atomic positions, chemistry, and density, as well as interface translation and volume. In particular, the atomic densities of complex alloys, which dictate the interface phase, cannot be sampled in conventional thermodynamic simulations or reliably optimized through ground state structure searches. As such, almost all computational investigations have considered various interface degrees of freedom separately, if at all. By extending recently developed Monte Carlo techniques [https://arxiv.org/abs/2506.12985] to simulate several alloy grain boundaries, this talk demonstrates that it is not only possible to model all degrees simultaneously, but often necessary to determine the correct interface structures. Prepared by LLNL under Contract DE-AC52-07NA27344. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Thin Films and Interfaces, Modeling and Simulation, |