Effect of cation-disorder on lithium transport in halide superionic conductors
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866910864180772864 |
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| author | Zhong, Peichen Gupta, Sunny Deng, Bowen Jun, KyuJung Ceder, Gerbrand |
| author_facet | Zhong, Peichen Gupta, Sunny Deng, Bowen Jun, KyuJung Ceder, Gerbrand |
| contents | Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by integrating thermodynamic and kinetic modeling. The results demonstrate that fast Li-ion conductivity requires Li/vacancy disorder, which is dependent on the degree of Zr disorder. The high temperature required to form equilibrium Zr-disorder precludes any equilibrium synthesis processes for achieving fast Li-ion conductivity, rationalizing why only non-equilibrium synthesis methods, such as ball milling, lead to good conductivity. Our simulations show that Zr disorder lowers the Li/vacancy order-disorder transition temperature, which is necessary for creating high Li diffusivity at room temperature. These insights raise a challenge for the large-scale production of these materials and the potential for the long-term stability of their properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_08237 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Effect of cation-disorder on lithium transport in halide superionic conductors Zhong, Peichen Gupta, Sunny Deng, Bowen Jun, KyuJung Ceder, Gerbrand Materials Science Computational Physics Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by integrating thermodynamic and kinetic modeling. The results demonstrate that fast Li-ion conductivity requires Li/vacancy disorder, which is dependent on the degree of Zr disorder. The high temperature required to form equilibrium Zr-disorder precludes any equilibrium synthesis processes for achieving fast Li-ion conductivity, rationalizing why only non-equilibrium synthesis methods, such as ball milling, lead to good conductivity. Our simulations show that Zr disorder lowers the Li/vacancy order-disorder transition temperature, which is necessary for creating high Li diffusivity at room temperature. These insights raise a challenge for the large-scale production of these materials and the potential for the long-term stability of their properties. |
| title | Effect of cation-disorder on lithium transport in halide superionic conductors |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2403.08237 |