| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
The Enumeration of Grain Boundary Microstates |
| Author(s) |
Nikhil Chandra Admal, Giacomo Po, Enrique Martinez |
| On-Site Speaker (Planned) |
Nikhil Chandra Admal |
| Abstract Scope |
Evidence from experiments and simulations suggests that the macroscopic DOFs (misorientation and inclination) of a grain boundary (GB) are insufficient to describe GB properties. An emerging consensus is that the atomic scale configuration of a GB, called "microstate", significantly influences GB-mediated phenomena.
This talk will address the question of enumerating all microstates consistent with a GB's macroscopic DOFs. Since a microstate is an atomic scale description of a GB, the space of GB microstates is enormous, and traversing it is computationally intensive. Motivated by the universal influence of bicrystallography on GB properties, we demonstrate that compared to the large number of microstate DOFs, there exists a significantly smaller number of bicrystallography-informed mesoscale DOFs, which we refer to as "mesostates", that determine the intrinsic properties of GBs. In particular, we will present the enumeration of GB mesostates and the calculation of GB energies as statistical averages over mesostates. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
ICME, Thin Films and Interfaces, Computational Materials Science & Engineering |