About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Energy Materials for Sustainable Development
|
| Presentation Title |
Predicting the Evolution of Solid Electrolyte Interphases in Li-Metal Batteries Using Atomically Informed Phase-Field Modeling |
| Author(s) |
Kena Zhang, Yanzhou Ji, Qisheng Wu, Seyed Amin Nabavizadeh, Yue Qi, Long-Qing Chen |
| On-Site Speaker (Planned) |
Kena Zhang |
| Abstract Scope |
Understanding SEI formation mechanisms is the prerequisite to precisely predict and control the SEI products and morphologies. Here, we develop a comprehensive phase-field model, by integrating atomistic simulations to determine the thermodynamic and kinetic parameters of chemical reactions and species transport, for predicting the initial formation and growth of SEI on Li metal in a carbonate-based electrolyte. The simulation reveals the SEI evolution from nanosecond to millisecond, (i) a porous Li2BDC layer grows to ~30 nm within ~20 μs, (ii) a porous Li2CO3 layer forms (~10 nm) by partially consuming the Li2BDC layer within ~33 μs, (iii) dense Li2CO3 forms by filling the pores within ~20 ms. The SEI formation is traced back to a complex interplay of ion transport, chemical reaction, and electron tunneling process. The computational framework reaches for significantly larger length and time scales than DFT/MD simulations, which provide useful insights for understanding the SEI formation. |