About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithms Development in Materials Science and Engineering
|
| Presentation Title |
Multiscale Simulation of Dislocation-Phonon Interaction and Peierls Stress in BCC Crystals |
| Author(s) |
Jiaqi Sun, Yang Li, David L McDowell, Youping Chen |
| On-Site Speaker (Planned) |
Youping Chen |
| Abstract Scope |
A long-standing problem universally encountered in the study of plastic deformation in BCC crystals is the large discrepancies between Peierls stress calculated using atomistic methods and that estimated experimentally. For instance, the Peierls stress in BCC iron measured in experiments is ~380 MPa, whereas those from atomistic methods and ab initio calculations are from 1.0 to 1.4 GPa. This talk presents a multiscale study on phonon-dislocation interaction in BCC iron crystals, with dislocation length ranging from 100 nm to 2 microns, using the Concurrent Atomistic-continuum (CAC) method and the phonon definition of temperature. CAC simulations not only produce the Peierls stress that are consistent with experimental measurements and offer insights into the origin of the discrepancies, they also provide mechanistic and quantitative understanding on the role of phonon-dislocation interaction in Peierls stress as well as its dependence on phonon mode and dislocation length. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Iron and Steel, Modeling and Simulation |