About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Towards Novel A15 Compounds, Phase Stability and Atomic Shuffling in Nb3Sn |
| Author(s) |
Owen Park, Anton Van Der Ven, Richard Hennig |
| On-Site Speaker (Planned) |
Owen Park |
| Abstract Scope |
Nb₃Sn is an A15 intermetallic type-II superconductor used in nuclear fusion confinement, particle accelerators, and advanced medical imaging. Understanding the phase stability and martensitic transformations of the A15 structure provides insight into Nb₃Sn synthesis and the discovery of novel A15 compounds. The phase diagram for the Nb-Sn system is constructed via Density Functional Theory (DFT) and Cluster Expansion (CE), revealing no miscibility at the Nb site and solid solution miscibility at the Sn site within two distinct sublattices. Utilizing the CASM mapping algorithm, we predict two polymorphs with P4₂/n and D0₁₉ (P6₃/mmc) space groups, with martensitic transformation paths driven by atomic shuffling with maximum displacements of 1.5 Å and 1.3 Å, respectively. The D0₁₉ pathway represents a newly predicted transformation route, while P4₂/n corroborates prior experimental observations. This work proposes synthesis mechanisms for predicting and engineering novel A15 superconductors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, Modeling and Simulation |