| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Stability, Phase Transformations, and Reactive Phase Formation in Electronic Materials XX
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| Presentation Title |
Vertically Stacked 2H-1T Dual-phase TMD Microstructures during Lithium Intercalation: A First Principles Study |
| Author(s) |
Shayani Parida, Avanish Mishra, Jie Chen, Jin Wang, Arthur Dobley, Barry Carter, Avinash Dongare |
| On-Site Speaker (Planned) |
Shayani Parida |
| Abstract Scope |
Layered transition-metal dichalcogenides (TMDs) have shown promise to replace carbon-based compounds as suitable anode materials for Lithium-ion batteries (LIBs). While the intercalation mechanism of Li in mono- and bi-layer TMDs have been thoroughly examined, mechanistic understanding of Li intercalation induced phase transformation in bulk or thin films of TMDs is still largely unexplored. This study investigates possible scenarios during sequential Li intercalation and aims to gain a mechanistic understanding of the phase transformation in bulk TMDs using density functional theory (DFT) calculations. The role of concentration and distribution of Li-ions on the formation of in-plane and out-of-plane phase boundaries as well as resultant structural modifications have been examined. The study demonstrates that lithiation would proceed in a systematic layer-by-layer manner wherein Li-ions diffuse into successive interlayer spacings to render local phase transformation of the adjacent TMD layers leading to the formation of dual-phase microstructures with stable interfaces. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, Thin Films and Interfaces |