| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
|
| Presentation Title |
High-throughput Atomistic Simulations of Dislocation-grain Boundary Interactions |
| Author(s) |
Sumit A. Suresh, Michael I. Baskes, Nithin Mathew, Abigail Hunter, Saryu J. Fensin |
| On-Site Speaker (Planned) |
Sumit A. Suresh |
| Abstract Scope |
Designing materials with specific mechanical properties requires an understanding of interaction between dislocations and microstructural features like grain boundaries (GB). Material models at larger length scales (microns or higher) are usually informed by classical molecular dynamics simulations that can explicitly model these interactions. In this work, high-throughput molecular dynamics (HTMD) simulations are performed for an extensive database (including symmetric and asymmetric tilt, twist boundaries) of well-characterized GB structures in copper, all interacting with a specific dislocation under different shear stresses. The MD simulations suggest that the local structure at the GBs, along with its misorientation angle, are crucial in determining the outcome of the dislocation-GB interaction. Higher scale crystal plasticity models can then be improved by incorporating the information from this HTMD dataset through a process of discretizing the output into strain-field descriptors (SFD), followed by training machine learning (ML) models. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
ICME, Computational Materials Science & Engineering, Modeling and Simulation |