| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on Thermodynamics of Microstructure Stability and Evolution
|
| Presentation Title |
Accounting for the alloying effect in electrochemical equilibrium |
| Author(s) |
Yue Qi |
| On-Site Speaker (Planned) |
Yue Qi |
| Abstract Scope |
Two kinds of charge transfer reactions are critical for the performance and life of lithium battery: the desired ion transfer reaction occurring during each charge/discharge cycle, Li++e-↔ Li0, and the undesired electron transfer reactions leading to the parasitic chemical decomposition of the electrolyte and solid electrolyte interphase (SEI) formation/growth. This talk will first derive a thermodynamic cycle to illustrate the role of alloying elements in Li-metal/alloy electrodes in the electrochemical reaction equilibrium and the stripping/plating voltages. Then the role of alloying elements in interface reaction kinetics will be illustrated by density functional theory (DFT) calculations. Atomistic-informed phase-field models are developed to provide valuable insights under the scarcity of quantitative experiments. Several key steps were developed to provide new mechanistic relationships and thermodynamic and kinetic parameters for Atomistic-Informed Phase-field Models (AI-PFM). Furthermore, the challenges of bridging different time and length scales at the electrochemical interfaces will be discussed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Modeling and Simulation, Computational Materials Science & Engineering |