| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Virtual Diffraction as a Method to Bridge Atomistic and Mesoscale Simulations with Experiments |
| Author(s) |
Shawn Coleman, Darshan Bamney, Aaron Tallman, Laurent Capolungo, Douglas E. Spearot |
| On-Site Speaker (Planned) |
Douglas E. Spearot |
| Abstract Scope |
When atomistic and mesoscale simulation techniques are used to explore the mechanical behavior of materials, neighbor analysis type geometric or energetic metrics are often used for investigation. Unfortunately, these metrics are not compatible with what can be easily measured experimentally. In experiments, x-ray and electron diffraction are commonly used to identify atomic structure and can provide measurements of internal defect content. This presentation will summarize recent efforts on the development of virtual diffraction techniques for analysis of atomistic and discrete dislocation dynamics (DDD) simulations. Algorithms for the generation of x-ray diffraction 2θ profiles and selected area electron diffraction patterns from atomistic ensembles will be presented, with applications to the structure of grain boundaries and metallic nanocrystals. Algorithms for the generation of x-ray 2θ profiles from dislocation networks in DDD simulations will be presented. Using these algorithms, correlations between diffraction peak broadening and dislocation density are explored. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Characterization, Modeling and Simulation |