About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithms Development in Materials Science and Engineering
|
| Presentation Title |
Atomistic Roughening of Micrometer-Long Dislocation Lines Under Multi-Physical Stimuli |
| Author(s) |
Thanh Phan, Qi An, Liming Xiong |
| On-Site Speaker (Planned) |
Liming Xiong |
| Abstract Scope |
In this talk, we will present results from our recent concurrent atomistic-continuum (CAC) simulations to understand how a micrometer-long dislocation line behaves in materials when exposed to stresses and multi-physical stimuli, including electrical field, hydrogen attack, and light illumination. Our findings are: (1) the μm-long dislocation lines become rough when atomic-scale kinks are promoted by external stimuli; (2) the motion together with the atomic-scale kink activities on them can be simultaneously captured by CAC at a fraction of the cost of molecular dynamics (MD) simulations, but with the traditional or machine learning-based interatomic force field being the only inputs; (3) the rough dislocation motion leaves vacancies behind with a population of them being proportional to the number of the kinks. These findings suggest external fields can be used to harness dislocation motion to achieve a fine control of its mobility, kink activities, vacancy production, and the material’s overall performance. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Mechanical Properties, Modeling and Simulation |