Scientific Achievement
The transport of Li+ within the amorphous Li/Li2O interface is predicted to be roughly three orders of magnitude faster than in crystalline Li2O (as determined in the literature).
Significance and Impact
Transport of Li+ in the solid electrolyte interphase layer (SEI) is closely-tied to the performance of Li-based batteries. Understanding Li-ion transport mechanisms though the SEI is important for maximizing battery performance. The present results suggest that performance may be improved by increasing the percentage of amorphous Li2O within the SEI.
Research Details
- Atomic-scale models of the interface between Li metal and its native oxide were developed. Two categories of interface geometries were considered: crystalline interfaces with differing chemical terminations, and an amorphous model in which the oxide was ‘grown’ through stepwise oxidation.
- The thermodynamic, mechanical, and electronic properties of the various interface models were predicted.
- Transport through the oxide was characterized using ab initio molecular dynamics.
