| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Environmental Degradation of Multiple Principal Component Materials
|
| Presentation Title |
Oxygen Modulation of Miscibility and Ordering in BCC Nb-Ti-Zr Alloys |
| Author(s) |
Michael J. Waters, David C. Beaudry, Yevgeny R. Shlafstein, Elaf A. Anber, Mitra L. Taheri, James M. Rondinelli |
| On-Site Speaker (Planned) |
Michael J. Waters |
| Abstract Scope |
We use the Nb-Ti-Zr composition space as an example system to explore how internal oxidation of a MPEA can affect the equilibrium phase diagram and ordering. Starting with density functional theory calculations as training data, we construct light-weight surrogate models in the form of cluster expansions and machine-learned interatomic potentials. With these models, we compute the equilibrium phase diagram and perform molecular dynamics simulations in a synergistic approach to compare to experimental measurements of short-range order. The Nb-Zr miscibility gap is specifically studied and the ternary BCC phase diagrams are reported as a function of increasing oxygen interstitial content. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Computational Materials Science & Engineering, Environmental Effects |