| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2025
|
| Presentation Title |
Enhanced Ionic Conductivity in Amorphous Na-ion Oxychloride Solid Electrolytes
|
| Author(s) |
Neha Yadav, Zheng Huang, Peng Song, Saneyuki Ohno, Prashun Gorai |
| On-Site Speaker (Planned) |
Neha Yadav |
| Abstract Scope |
Metal oxyhalides are emerging families of solid electrolytes (SEs) with high ionic conductivity. Ternary Na-ion halides like NaTaCl6 exhibit ionic conductivities up to 10-3 to 10-2 S/cm. However, the Na-ion conduction mechanism is not well understood due to the complex nature of these SEs, including the presence of amorphous phases. Here, we focus on a series of amorphous Na-ion SEs with the formula (Na2O)xTaCl5, where x = 0.5 - 1.5. Impedance measurements reveal a non-monotonic behavior in ionic conductivity as a function of x. To provide a mechanistic understanding and to develop design rules, we model the amorphous (Na2O)xTaCl5 SEs using the ab initio molecular dynamics (AIMD) melt-quench method. The calculated radial distributions functions are in agreement with experimental measurements. We analyze the local bonding and structural motifs to explain the observed trends in ionic conductivity. More importantly, we derive composition-structure-ionic conductivity relationships for designing better Na-ion oxyhalide SEs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Modeling and Simulation |