- https://www.cells.es/en/media/events/alba-public-events/simulation-of-cathode-materials-for-li-and-na-ion-batteries-from-electronic-to-microscale
- Simulation of Cathode Materials for Li- and Na-ion Batteries: from electronic to microscale
- 2023-04-28T12:00:00+02:00
- 2023-04-28T13:00:00+02:00
- By Payam kaghazchi from Forschungszentrum Jülich GmbH Inst. of Energy and Climate Research Materials Synthesis and Processing (IEK-1)
- What
- events
- When
- Apr 28, 2023 from 12:00 PM to 01:00 PM (Europe/Madrid / UTC200)
- Where
- Tesla Meeting room
- Contact Name
- Inma Hernández
- Contact Phone
- 935924389
- Attendees
- NOTE: If you are interested in attending, please contact Inma Hernández with your Identity Card number and name to obtain the ALBA access
- Add event to calendar
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ABSTRACT:
By combining density functional theory (DFT) calculation, thermodynamics consideration, and finite element simulation, impact of doping and substitution on electro-chemo-mechanical properties of Li- and Na-based cathodes is studied. It is shown that calculation of magnetic moment using DFT with hybrid exchange-correlation functionals can help us to understand the redox mechanism of active materials. Application of this approach to layered oxide materials is presented [1]. Besides oxidation state of ions, cation migration, and lattice parameters change with charge/discharge are predicted. Moreover, relation between composition, oxygen and transition metal redox, phase transition, and cation migration is discussed. In addition, it is shown that how a multiscale-modeling approach can be used to model microstructures and simulate microcracking of layered oxide materials over cycling [2].
[1] N. Voronina, M-Y Shin, H-J Kim, N. Yaqoob, O. Guillon, S. H. Song, H. Kim, H-D Lim, H-G Jung, Y. Kim, H-K Lee, K-S Lee, K. Yazawa, K. Gotoh, P. Kaghazchi,* and S-T Myung* “Hysteresis-Suppressed Reversible Oxygen-Redox Cathodes for Sodium-ion Batteries" Advanced Energy Materials, 12, 2103939, (2022)
[2] H-H Ryu, N-Y Park, J H Seo, Y-S Yu, M. Sharma, R. Mücke, P. Kaghazchi,* C-S Yoon, and Y-K Sun,* "A highly stabilized Ni-rich NCA cathode for high-energy lithium-ion batteries", Materials Today, 36, 73 (2020)
