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Article Abstract
Solid electrolytes (SEs) typically consist of a static framework of anions (FA) and a sublattice of mobile cations (M), with non-covalent dispersion interactions (E) playing a key role in structural stability. However, the impact of these interactions on M-ion migration-whether they assist or hinder it-remains unclear. In this study, we investigate the diffusion barriers of M-ions in SE frameworks, focusing on the MBH family (M = Li, Na, K), and clarify the role of non-covalent interactions. Our computational analyses reveal that moving from Li to Na to K analogues in MBH results in significant changes in many-body dispersion (MBD) interactions. The MBD interactions act as springs embedded within the MBH framework, regulating the effective coordination number (ECN) of M-ions and shaping the potential energy landscape for their migration. A linear correlation is observed between ECN and E, consistent across different alkali ions. This correlation reveals a unified mechanism in which dispersion interactions regulate M-ion migration barrier and identifies a critical bottleneck for beyond-Li diffusion in MBH SEs. Intriguingly, MBD interactions further influence the prefactor in the diffusivity equation, driving anomalous diffusion behavior in SEs.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12022127 | PMC |
| http://dx.doi.org/10.1038/s42004-025-01482-6 | DOI Listing |
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