Unraveling defect-mediated ion transport behavior in anti-perovskite solid-state electrolytes via machine learning molecular dynamics simulations
Abstract
OCl SSE. Simulation results demonstrated that the type of defect significantly influences Li ion diffusion ability. The Li ion diffusion ability of the defective systems decreases in the following order: systems with Li vacancies > systems with Li interstitial defects > systems with only anion vacancies > perfect crystal structure. Notably, non-Arrhenius behavior was observed in some defective systems. Structural analysis revealed that the non-Arrhenius behavior originates from thermal disorder-induced local octahedral distortions and the correspondingly generated high-energy lithium-ion sites. This study provides a significant micro-level theoretical foundation for understanding the mechanisms governing ion transport in AP materials.
Fields of Study & Subjects
Advanced Battery Materials and Technologies
Machine Learning in Materials Science
Thermal Expansion and Ionic Conductivity
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 17
- Pages
- 10698–10707
- Publication date
- 1 January 2026
- Language
- EN