| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
The Temperature Dependence of Electron-phonon Interactions in Vanadium |
| Author(s) |
Brent T. Fultz, Fred C Yang, Olle Hellman |
| On-Site Speaker (Planned) |
Brent T. Fultz |
| Abstract Scope |
Vanadium is known for its electron-phonon interactions, which cause superconductivity at cryogenic temperatures. Electron-phonon interactions exist at much higher temperatures, however. We used first-principles calculations to study the Fermi surface of bcc vanadium at temperatures up to 1100 K. These calculations accounted for effects of thermal atom displacements on electronic energies. Band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. The calculated phonon dispersions showed thermal stiffening of their Kohn anomalies near the Gamma point, and showed thermal stiffening of the longitudinal phonons at the N point. An electronic topological transition (ETT, or Lifshitz transition) was discovered near the Gamma point. However, the effects of the ETT on phonon energies were overcome by the thermal smearing of the Fermi surface, which reduces the spanning vector densities of phonon modes. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |