About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Equilibrium Statistical Mechanics of Faceted Grain Boundaries |
| Author(s) |
Himanshu Joshi, Enrique Martinez, Giacomo Po, Giacomo Po, Nikhil Chandra Admal |
| On-Site Speaker (Planned) |
Nikhil Chandra Admal |
| Abstract Scope |
Grain boundaries (GBs) exhibit a rich variety of equilibrium structures, commonly referred to as GB phases or complexions, that strongly influence the mechanical and functional properties of polycrystalline materials. Our recent work introduced a framework for the equilibrium statistical mechanics of planar GBs by systematically enumerating GB microstates and constructing ensembles compatible with prescribed macroscopic observables. In this work, we extend this framework to faceted grain boundaries, greatly expanding the class of interface structures that can be treated within a unified statistical-mechanical description. The new formulation enables the systematic construction and enumeration of faceted GB microstates and the calculation of finite-temperature thermodynamic properties, including free energy, internal energy, configurational entropy, and equilibrium phase behavior. The framework provides a foundation for studying structural transitions in complex grain boundaries and their influence on interface thermodynamics. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, ICME, Modeling and Simulation |