Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes
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| Format: | Preprint |
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2026
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| _version_ | 1866914536968159232 |
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| author | Huang, Wei-Fan Dai, Jin Pan, Jiahui Wen, Mingjian |
| author_facet | Huang, Wei-Fan Dai, Jin Pan, Jiahui Wen, Mingjian |
| contents | Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can either enhance or suppress Li+ transport in solid electrolytes, yet how it couples to the underlying diffusion mechanism remains poorly understood. Using Li3YCl6 halide superionic conductor, we address this with large-scale molecular dynamics simulations driven by an Atomic Cluster Expansion (ACE) machine learning interatomic potential trained on first-principles data. The ACE model faithfully reproduces experimental and \textit{ab initio} structural, mechanical, and transport properties of Li3YCl6. We find that Li+ diffusion in Li3YCl6 follows a two-regime Arrhenius behavior, crossing over at a critical temperature $T_c$ from one-dimensional hopping at low temperature to three-dimensional cooperative diffusion at high temperature. Strain substantially modulates diffusivity: tensile strain enhances it while compressive strain suppresses it, yet leaves $T_c$ invariant, indicating that strain tunes diffusion efficiency without reshaping the underlying transport framework. In each regime, the mechanistic origin differs: altered activation barriers dominate at low temperature, while modified pre-exponential factors become critical at high temperature. These results establish lattice strain as a design lever for ionic conductivity in Li3YCl6 solid-state electrolytes. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_05603 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes Huang, Wei-Fan Dai, Jin Pan, Jiahui Wen, Mingjian Materials Science Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can either enhance or suppress Li+ transport in solid electrolytes, yet how it couples to the underlying diffusion mechanism remains poorly understood. Using Li3YCl6 halide superionic conductor, we address this with large-scale molecular dynamics simulations driven by an Atomic Cluster Expansion (ACE) machine learning interatomic potential trained on first-principles data. The ACE model faithfully reproduces experimental and \textit{ab initio} structural, mechanical, and transport properties of Li3YCl6. We find that Li+ diffusion in Li3YCl6 follows a two-regime Arrhenius behavior, crossing over at a critical temperature $T_c$ from one-dimensional hopping at low temperature to three-dimensional cooperative diffusion at high temperature. Strain substantially modulates diffusivity: tensile strain enhances it while compressive strain suppresses it, yet leaves $T_c$ invariant, indicating that strain tunes diffusion efficiency without reshaping the underlying transport framework. In each regime, the mechanistic origin differs: altered activation barriers dominate at low temperature, while modified pre-exponential factors become critical at high temperature. These results establish lattice strain as a design lever for ionic conductivity in Li3YCl6 solid-state electrolytes. |
| title | Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.05603 |