About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Efficient Method for Investigating the Energy Anisotropy and Faceting in Cylindrical Grain Boundaries |
Author(s) |
Anqi Qiu, Ian Chesser, Elizabeth Holm |
On-Site Speaker (Planned) |
Anqi Qiu |
Abstract Scope |
Grain boundary energy is dependent on misorientation and boundary plane inclination, both of which have a strong influence on microstructural evolution. However, the understanding of grain boundary energy anisotropy related to boundary plane inclination is still limited. Cylindrical grain boundaries sample a full circle of boundary plane inclinations around the tilt axis, making them ideal models for investigating grain boundary energy anisotropy. Faceting is the manifestation of grain boundary energy anisotropy. In this work, we implement an artificial driving force for enabling faceting in cylindrical grain boundaries during molecular dynamics simulations, which is an efficient method for investigating energy anisotropy for grain boundaries with any misorientation at elevated temperatures. The faceted shapes are subsequently compared to the computed equilibrium Wulff shapes of the investigated grain boundaries. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |