| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Stability, Phase Transformations, and Reactive Phase Formation in Electronic Materials XX
|
| Presentation Title |
The Significance of Transport Electronic Entropy in VO<sub>2 |
| Author(s) |
Jonathan Paras, Antoine Allanore |
| On-Site Speaker (Planned) |
Jonathan Paras |
| Abstract Scope |
Thermodynamics of metal-insulator transitions (MITs) has proven difficult to model. While calorimetric studies have improved our understanding of the enthalpic contribution to these types of transitions, the relative importance of the vibrational and electronic contribution to the entropy of transformation remain in dispute. VO2 is an exemplary material that undergoes an MIT at 340 K, experiencing a significant change in its electronic transport properties, suggesting a corresponding change in the electronic structure. Whereas density functional theory has had considerable difficulty in systems with correlated electrons, a thermodynamic relationship is presented that links measured electronic transport properties to the relative change in the electronic state entropy. Estimation of the vibrational entropy is conducted using experimental calorimetric data. The calculated electronic entropy coupled with estimates of the vibrational entropy change agree reasonably well with the total entropy change determined through calorimetry. |
| Proceedings Inclusion? |
Planned: |