| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
On the Origin of Finite-Size Effects in Atomistic Simulations of Grain Boundary Migration |
| Author(s) |
Sanad Alturk, Nithin Mathew, Enrique Martinez, Jason Trelewicz, Blas Uberuaga, Spencer Thomas |
| On-Site Speaker (Planned) |
Sanad Alturk |
| Abstract Scope |
Achieving reliable conclusions from modeling require accounting for multiple factors and balancing them for an acceptable level of uncertainty in the results. This study explores the origins of finite-size effects in molecular dynamics simulations of grain boundary migration in Tungsten, mediated by a disconnection-based mechanism. We consider two factors: spacing between disconnection lines and their length to underscore the importance of selecting appropriate dimensions before drawing conclusions about GB properties. Our findings highlight that the area of the GB plane significantly affects the mobility, revealing convergence in velocity at specific disconnection lengths. Part of our results are explained by the energetics of disconnection nucleation and associated Arrhenius kinetics. However, we will also show examples of situations where the effect of pre-factor dominates and there is no divergence, as predicted by energetics. Therefore, careful consideration of simulation box dimensions is essential for reliable predictions of GB mobility from molecular dynamics simulations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |