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Grain boundary amorphization as a strategy to mitigate lithium dendrite growth in solid-state batteries
Yiwei You1, Dexin Zhang1, Zhifeng Wu1
1Department of Physics, Xiamen University, Xiamen, 361005, China.
Nature Communications
|May 19, 2025
Summary
Grain boundary defects in solid-state lithium metal batteries cause lithium dendrites. Controlled amorphization of these boundaries improves battery safety and cyclability by suppressing lithium aggregation.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Solid-state lithium metal batteries (SSLMBs) offer high energy density but face challenges with garnet-type Li7La3Zr2O12 (LLZO) electrolytes.
- Grain boundary defects in LLZO electrolytes facilitate lithium redistribution and dendrite formation, leading to performance degradation and safety hazards.
Purpose of the Study:
- To investigate lithium behavior at grain boundaries in LLZO electrolytes using advanced simulation techniques.
- To understand how grain boundary structure influences lithium dendrite formation and interfacial stability.
- To explore grain boundary amorphization as a strategy for enhancing SSLMB performance and safety.
Main Methods:
- Machine learning potentials and molecular dynamics simulations were employed to model lithium ion transport and accumulation at grain boundaries.
- Analysis of energy minimization, cavity fraction, and local lithium concentration effects on lithium distribution.
- Controlled grain boundary amorphization was simulated to assess its impact on interfacial properties.
Main Results:
- Lithium accumulation or depletion at grain boundaries is driven by energy minimization, influenced by void fraction and local concentration.
- Crack-like voids at grain boundaries promote lithium protrusions and dendrite formation, increasing short-circuit risks.
- Selective grain boundary amorphization, while slightly reducing ionic conductivity, improves interfacial electronic and mechanical properties, suppressing lithium aggregation.
Conclusions:
- Grain boundary structure critically governs lithium redistribution dynamics and dendrite formation mechanisms in LLZO electrolytes.
- Targeted grain boundary amorphization is a viable strategy for engineering robust solid-state electrolyte microstructures.
- This approach enhances battery cyclability and safety by mitigating interfacial issues in solid-state lithium metal batteries.
