2024
DOI: 10.1021/acselectrochem.4c00077
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Unraveling Superionic Conductivity in Na2B12H12: Molecular Dynamics Study of Phase Transition, Anion Reorientation, and Ionic Conductivity via Machine Learning Force Field

Rui Zhou,
Kun Luo,
Ling Fei
et al.

Abstract: Metal closo-hydroborates, particularly Na 2 B 12 H 12 , have emerged as promising solid-state electrolytes for sodium-ion batteries, owing to their high ionic conductivity at elevated temperatures. Despite their potential, the mechanisms underpinning their superionic conduction and phase transitions remain incompletely understood. In this study, we develop a machine learning force field (ML-FF) for Na 2 B 12 H 12 , enabling large-scale molecular dynamics simulations that capture the intricacies of its phase tr… Show more

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