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Path entropy-driven design of solid-state electrolytes
Qiye Guan1, Kaiyang Wang2, Jingjie Yeo2
1Institute of Applied Physics and Materials Engineering, University of Macau, Macau, China. qiye.guan@connect.um.edu.mo.
Nature Communications
|April 1, 2026
Summary
Entropy-driven design for solid-state electrolytes (SSEs) can boost conductivity. This study introduces path entropy (Sp) to better quantify ion diffusion disorder, improving SSE performance prediction and design.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- High-performance solid-state electrolytes (SSEs) are crucial for advanced energy storage.
- Entropy-driven strategies show promise for enhancing ionic conductivity in SSEs.
- Current entropy descriptions are limited, neglecting ion-induced disorder.
Purpose of the Study:
- To introduce a novel descriptor, path entropy (Sp), for quantifying diffusional disorder in SSEs.
- To reveal the relationship between ion diffusion pathway diversity and local environments in inorganic thiophosphates.
- To establish a more accurate framework for entropy-driven design of SSEs.
Main Methods:
- Utilizing Markov state models and transition path theory.
- Quantifying diffusion pathway diversity to define path entropy (Sp).
- Applying path entropy for high-throughput screening of SSE materials.
Main Results:
- Path entropy (Sp) accurately captures diffusional disorder, unlike previous methods.
- Demonstrated the interplay between lithium ion diffusion pathways and local environments.
- Validated the broad applicability of Sp in identifying high-performance SSEs.
Conclusions:
- Path entropy (Sp) offers a more complete description of disorder for SSEs.
- This work provides a critical link between entropy evolution and practical design principles.
- The findings facilitate the rational design and discovery of next-generation SSEs.
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