About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2027: Advancement in Energy Materials - Theory, Simulation, Characterization and Application
|
| Presentation Title |
Elucidate Li-diffusion in Mg-O based high entropy oxide from DFT and KMC |
| Author(s) |
Oriyomi Opetubo, Rajendra Bordia, Dilpuneet Aidhy |
| On-Site Speaker (Planned) |
Oriyomi Opetubo |
| Abstract Scope |
High entropy oxides (HEOs) have attracted wide interest of ceramics community due to multitude of alloying chemistries for functional properties. In MgCoCuNiZn)xLi1-xO, the random distribution of Li, and transition metal cations creates diverse local environments and distinct channels for Li-ion hopping. Consequently, this structural complexity creates a broad distribution of migration barriers. Because Li-ion migration barriers are governed by electrostatic repulsion between tetrahedral Li-ions and species occupying face-sharing sites, this specific influence of individual cations requires clarification. In this works we use density functional theory (DFT) calculations to investigate the fundamental factors affecting Li-ion migration in (MgCoCuNiZn)xLi1-xO. We will analyze intrinsic Jahn-Teller effect caused by Cu and complex charge distribution among the cations. Furthermore, kinetic Monte Carlo simulation will be use to map percolated network with lower migration barriers, which emerge from rugged site-energy landscape. Ultimately, this multiscale approach clarifies the mechanisms underlying the substantial reduction in macroscopic Li-ion mobility. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Ceramics, Electronic Materials |