| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Energetics of Disconnection Nucleation and Glide in Symmetric Tilt Grain Boundaries |
| Author(s) |
Himanshu Joshi, Ian Chesser, Brandon Runnels, Nikhil Admal |
| On-Site Speaker (Planned) |
Himanshu Joshi |
| Abstract Scope |
Grain boundaries (GBs) play an important role in determining the mechanical behavior of polycrystalline materials, making accurate calculation of GB properties critical. GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. Disconnections in a GB belong to a discrete collection of disconnection modes arising from bicrystallography. The modes with lower nucleation barriers and large mobilities determine GB kinetic properties such as shear coupling and mobility.
In this work, we develop a methodology to accurately calculate the energy barriers for the nucleation and glide of individual disconnection modes and ultimately predict the mobility and shear response of Symmetric tilt grain boundaries (STGBs). We employ Nudged elastic band (NEB), with atomic trajectories generated by utilizing the min-shuffle hypothesis. Using this approach, we demonstrate that disconnection mode with the lowest energy barrier is the one observed in molecular dynamics simulations for Cu [001] tilt axis STGBs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Thin Films and Interfaces, Copper / Nickel / Cobalt, Computational Materials Science & Engineering |