About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys V: Mechanical Behavior
|
| Presentation Title |
Modeling and accurate atomistic simulations of solid solution strengthening in Nb45Ta25Ti15Hf15 |
| Author(s) |
Wenqing Wang, Anas A. Abu-Odeh, Robert O. Ritchie, Mark Asta, Satish I. Rao |
| On-Site Speaker (Planned) |
Wenqing Wang |
| Abstract Scope |
The refractory medium-entropy alloy (RMEA) Nb45Ta25Ti15Hf15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP), we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki and Maresca-Curtin models, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism: interstitial jog migration, which could lead to annihilation of vacancy and interstitial jog pairs by their combination. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Mechanical Properties, Modeling and Simulation |