| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Understanding and Predicting Dynamic Behavior of Materials
|
| Presentation Title |
High-throughput Atomistic Investigations of Dynamic Defect responses in Crystalline Materials |
| Author(s) |
Lucas M. Hale |
| On-Site Speaker (Planned) |
Lucas M. Hale |
| Abstract Scope |
Classical atomistic simulations are powerful tools that can reveal connections between atomic-level structures and larger-scale dynamic mechanical behaviors. However, the empirical nature of classical interatomic potentials makes predicted results strongly dependent on the choice of potential. To help address this problem, high-throughput atomistic calculations are being performed to characterize how hundreds of interatomic potentials predict bulk crystalline and defect properties at different temperatures. Collecting such data makes it possible to compare predictions across potentials and select the atomic models most suited for specific investigations. The high-throughput tools also provide a means of exploring the relationships between different properties. |
| Proceedings Inclusion? |
Undecided |