| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithm Development in Materials Science and Engineering
|
| Presentation Title |
Algorithms for Computing Diffraction Patterns from Dislocation Networks Generated via Discrete Dislocation Dynamics Simulations |
| Author(s) |
Darshan Bamney, Aaron Tallman, Laurent Capolungo, Douglas E. Spearot |
| On-Site Speaker (Planned) |
Douglas E. Spearot |
| Abstract Scope |
X-ray and electron diffraction are common experimental methods used to identify the atomic structure of materials, and can provide approximations of internal defect content, such as dislocation density. The objective of this work is to develop computational algorithms to simulate x-ray diffraction profiles from dislocation networks generated via discrete dislocation dynamics simulations. Two algorithms are developed, both of which leverage the elastic strain fields generated in the presence of dislocations. However, the two algorithms differ in their treatment of correlations in the elastic strain fields; this affects the shape of the computed diffraction peaks. Using these algorithms, a data-driven surrogate modeling method is proposed to correlate diffraction peak broadening to dislocation density. This model is applied to analyze x-ray diffraction peak broadening from dislocation networks in Al and Ta, showing improvement over prior analytical approaches to predict dislocation density. |
| Proceedings Inclusion? |
Planned: |