| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
2021 Technical Division Student Poster Contest
|
| Presentation Title |
Batteries Made with Calcium Could Be Better for Electric Cars or Storing Renewable Energy |
| Author(s) |
Colton Gerber, Michael Woodcox, Manuel Smeu |
| On-Site Speaker (Planned) |
Colton Gerber |
| Abstract Scope |
In coming decades, energy storage demand is projected to increase greatly, in part due to accelerated transition to renewable energy and greater demand for electric cars. Multivalent-ion batteries (MVIBs) may offer an alternative to lithium-ion batteries (LIBs), as materials are orders of magnitude more plentiful and MVIB voltage and capacity may be able to match LIBs. Building off earlier work suggesting CaMn2O4 spinel cathodes may have favorable characteristics, this work focuses on calculating voltage profiles for MVIB spinel cathode supercells using DFT. Calculations showed a lower-than-expected voltage with Ca- and Mg-intercalated Mn2O4 cathodes. Previous work used a selective dynamics approach and included exchange-correlation corrections (DFT+U), which may be responsible for the difference. Future work should focus on whether assumptions of maintained symmetry produce accurate voltage calculations. Additionally, techniques such as machine learning could prove useful in finding lowest-energy structures. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Modeling and Simulation |