About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Microstructure-Sensitive Modeling Across Length Scales: An MPMD/SMD Symposium in Honor of David L. McDowell
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| Presentation Title |
A Scalable Defect Phase Classification Method: Bridging Atoms to Grain Boundaries |
| Author(s) |
Jacob P. Tavenner, Garritt J Tucker |
| On-Site Speaker (Planned) |
Garritt J Tucker |
| Abstract Scope |
Many approaches have been taken to providing a description of the complex nature of grain boundary structure and disordering. However, most such methods either rely on top-down or bottom-up approaches to their classification, either defining the boundary purely from a continuum, crystal-based approach or from a collection of smaller atomic re-arrangements. Neither approach has been able to provide a robust, flexible description of the nature of grain boundaries and their relationship to both the surrounding crystalline structure and other defects. Here, we demonstrate an approach designed to address such challenges through transforming atomic neighborhoods to a structural-descriptor space and using distribution-based approaches to classify the relative similarity of complex defect phases in this descriptor space. The advantage here is demonstrated to capture both structural-order based transitions as well as order-disorder transitions using the same underlying structural framework. Finally, this scalable framework describes relationships between entire interfaces down to per-atom behaviors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |