About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Quantum effects on the Peierls stress for screw dislocations in α-Fe |
| Author(s) |
Jiaqi Sun, Yang Li, Boyang Gu, David McDowell, Youping Chen |
| On-Site Speaker (Planned) |
Jiaqi Sun |
| Abstract Scope |
The large discrepancies between Peierls stress computed using atomistic methods based on classical kinetic temperature and that measured in experimental studies are well known. Despite significant research efforts over the past decades, our understanding of this discrepancy remains limited. In this talk, we present a study on the Peierls stress of BCC α-Fe at mesoscale using the phonon description of temperature and the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. <111> Screw dislocations of different lengths (from 100 nm to 2008 nm) are built into the computer models. The Bose-Einstein distribution of phonon modes is preserved by the constructed heat pulse while avoiding surface scattering by employing absorbing boundaries. The quantum effect on dislocation motion and Peierls stress is quantified, and we observed a clear dependence of the phonon-dislocation interaction on phonon mode and dislocation length. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, |