| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Deformation and Transitions at Grain Boundaries VII
|
| Presentation Title |
Understanding the Evolution of Defects Under Extreme Conditions in BCC Tantalum |
| Author(s) |
Sumit A. Suresh, Avinash M. Dongare |
| On-Site Speaker (Planned) |
Sumit A. Suresh |
| Abstract Scope |
The capability of classical molecular dynamics (MD) simulations to model deformation behavior of tantalum microstructures relies on the accuracy of interatomic potentials to predict the contributions from crystal slip and twinning. In this work, a selective dataset for highly strained configurations of tantalum is generated using density functional theory (DFT) calculations to investigate the phase stability and defect energetics under extreme environments. The dataset includes strained configurations of gamma surface energy curves for different bcc slip systems, metastable phases and twin boundary energies and compared with predictions using several interatomic potentials. A comparative study on the capability to model defect evolution in nanocrystalline tantalum will be shown via MD simulations emulating shock loading conditions. A critical analysis of twinning behavior predicted by various interatomic potentials will be detailed with suggestions to fit these potentials to a more comprehensive dataset including strain and/or pressure dependent defect configurations. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |