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PreprintCC BYChemRxiv

Hierarchical Dimensionality Evolution of Ionic Transport in Superionic Copper Iodide

  • Wenjie Yang1,2,3
  • Jialin Liu3
  • Fawei Tang4
  • Zhaochuan Fan1,2,3
4 affiliations
  1. 1School of Nano-Tech and Nano-Bionics
  2. 2University of Science and Technology of China
  3. 3Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences
  4. 4Hangzhou Yanqu Information Technology Co. Ltd.
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Abstract

Superionic conductors exhibit liquid-like ion transport within a rigid solid framework enabled by dynamical sublattice decoupling. In copper iodide (CuI), fast ion conduction emerges through structural transitions that reshape the local energy landscape, yet the microscopic evolution of diffusion topology across phase transitions remains insufficiently understood. By integrating machine-learning Molecular Dynamics (MLMD) with lattice dynamics, we elucidate the temperature-dependent ionic transport mechanism in CuI. The superionic transition in CuI manifests as a hierarchical evolution of transport dimensionality, progressing sequentially from localized vibrations to 1D channel transport, 2D in-plane diffusion, and ultimately isotropic 3D migration. This hierarchical evolution is driven by transverse acoustic phonon softening, which modulates migration barriers through direction-selective geometric confinement via a triangular-gate regulation mechanism.

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Cite

BibTeXRIS
BibTeX
@misc{yang2026hierarchical,
  title = {{Hierarchical Dimensionality Evolution of Ionic Transport in Superionic Copper Iodide}},
  author = {Wenjie Yang and Jialin Liu and Fawei Tang and Zhaochuan Fan},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15004494/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004494/v2},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Hierarchical Dimensionality Evolution of Ionic Transport in Superionic Copper Iodide
AU  - Wenjie Yang
AU  - Jialin Liu
AU  - Fawei Tang
AU  - Zhaochuan Fan
PY  - 2026
DA  - 2026/09/20
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15004494/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004494/v2
AB  - Superionic conductors exhibit liquid-like ion transport within a rigid solid framework enabled by dynamical sublattice decoupling. In copper iodide (CuI), fast ion conduction emerges through structural transitions that reshape the local energy landscape, yet the microscopic evolution of diffusion topology across phase transitions remains insufficiently understood. By integrating machine-learning Molecular Dynamics (MLMD) with lattice dynamics, we elucidate the temperature-dependent ionic transport mechanism in CuI. The superionic transition in CuI manifests as a hierarchical evolution of transport dimensionality, progressing sequentially from localized vibrations to 1D channel transport, 2D in-plane diffusion, and ultimately isotropic 3D migration. This hierarchical evolution is driven by transverse acoustic phonon softening, which modulates migration barriers through direction-selective geometric confinement via a triangular-gate regulation mechanism.
ER  -