| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
|
| Presentation Title |
Formation of the B2 phase among refractory metals |
| Author(s) |
Junxin Wang, Ali Barooni, Bryan Crossman, Jean-Philippe Couzinie, Michael Mills, Maryam Ghazisaeidi |
| On-Site Speaker (Planned) |
Maryam Ghazisaeidi |
| Abstract Scope |
Using first-principles calculations and leveraging our recently developed Multi-Cell Monte Carlo method, we navigate the vast compositional landscape of the refractory multicomponent alloys in search of stable B2 phases among these elements. A key discovery of our research is the exclusive formation of B2 phases when elements from groups VII and VIII, such as Re, Ru, and Os, are incorporated. This is supported by an in-depth analysis of electronic structure and bonding characteristics, highlighting a pseudogap in the electronic density of states at the Fermi level in stable compounds. We identify the most promising compositions and validate the formation of the B2 phase experimentally. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Mechanical Properties |