| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Defect and Phase Transformation Pathway Engineering for Desired Microstructures
|
| Presentation Title |
Characterizing and Modeling Collective Atomic Displacements during Grain Boundary Migration |
| Author(s) |
Ian Chesser, Anqi Qiu, Ankit Gupta, Garritt Tucker , Brandon Runnels , Elizabeth Holm |
| On-Site Speaker (Planned) |
Ian Chesser |
| Abstract Scope |
In this work, we leverage high-throughput molecular dynamics simulations and a forward model for atomic displacements in the dichromatic pattern to characterize migration of a crystallographically diverse set of grain boundaries (GBs). We introduce the displacement texture construction, inspired by spin textures and dynamic structure factor, to quantify transition paths during GB motion. Displacement textures reveal a variety of interesting symmetry-breaking phenomena characteristic of high temperature shuffling. An optimal transport based forward model allows separation of ordered shuffles in the dichromatic pattern from diffusive, string-like displacements. Our analysis extends to shear coupling scenarios in both bicrystals and polycrystals. It is found that vortex displacement patterns frequently correspond to multimodal disconnection motion under constraints. Metastable states play an important role in determining boundary plane anisotropy of collective displacement patterns. Although our characterization supports existing models for grain boundary migration in some cases, many examples call for more flexible models. |
| Proceedings Inclusion? |
Planned: |