| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage VI
|
| Presentation Title |
Mechanistic Understanding of Ion Intercalation and Phase Transformation Behavior in layered Materials at Atomic Scales |
| Author(s) |
Shayani Parida, Jie Chen, Hetal Patel, Avanish Mishra, Arthur Dobley, Barry Carter, Avinash Dongare |
| On-Site Speaker (Planned) |
Shayani Parida |
| Abstract Scope |
The design and discovery of layered materials for next-generation Lithium-ion batteries (LIBs) require a thorough understanding of ion intercalation mechanism and the accompanying structural accommodations. Density functional theory (DFT) calculations are carried out to investigate the energetics and mechanisms of ion binding and diffusion in various phases of thin films of layered materials. The energetics of phases with various Li concentrations suggest that lithiation of consecutive layers induces a phase transformation of adjacent 2H-MoS2 layers to 1T phase. Comprehensive computational study of the energetics of ion intercalation and structural accommodation in a family of layered materials to identify the links between the atomic scale structure, chemistry and the mechanisms of intercalation-induced phase transformations will be presented. These results parallel insights gained from in-situ TEM studies. This work is being supported by NSF grant No. 1820565. CINT is an Office of Science NSRC User Facility operated for the U.S. DOE. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |