| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2022
|
| Presentation Title |
Computational Investigations of the Structure and Interface Stability of the Solid Electrolyte Material Li4PS4I
|
| Author(s) |
Ahmad Al-Qawasmeh, El Mostafa Benchafia, Sufian Abedrabbo |
| On-Site Speaker (Planned) |
Ahmad Al-Qawasmeh |
| Abstract Scope |
Recent experimental and computational studies have shown that Li4PS4I is a promising solid electrolyte material for usage in Li-ion batteries technology. In this work, we report our first-principles simulations results of the structure and interface stability of the material with Li anode. In particular, our simulations suggest a fully ordered structure of the material that is stable at room temperature. This structure is believed to present a low temperature phase of the material with a possible transition to the disordered phase at high temperature. Furthermore, our simulated structure has been used to analyze the phonon modes of vibration, the electronic structure of the material as well as the interface stability of the material with Li metal and the results will be presented in this work. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Modeling and Simulation |