Mobile chemical cage: Revealing the origin of anomalous lithium diffusion in liquid $Li_{17}Pb_{83}$ alloy
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866909899205640192 |
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| author | Lin, Sensen Gao, Yang Lu, Yongheng Zhang, Yongkuan Sun, Yiqiang |
| author_facet | Lin, Sensen Gao, Yang Lu, Yongheng Zhang, Yongkuan Sun, Yiqiang |
| contents | The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within cages formed by lead atoms, a phenomenon we term the chemical cage effect. Structurally, RDF and CSRO analyses confirm a stable local environment where Li is preferentially surrounded by Pb. Dynamically, the MSD and NGP reveal anomalous, heterogeneous lithium diffusion characterized by repeated cage-breaking events. The double-exponential relaxation of the Li-Pb bond probability further distinguishes the escape dynamics of Li from surface and bulk cages. ELF and DOS analyses identify the polar covalent Li-Pb bond as the electronic origin of this cage. This study establishes the chemical bond-directed synergistic cage effect as the core mechanism in $Li_{17}Pb_{83}$, moving beyond traditional geometric constraint models and providing a new paradigm to understand transport in multi-component liquid alloys. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_08890 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Mobile chemical cage: Revealing the origin of anomalous lithium diffusion in liquid $Li_{17}Pb_{83}$ alloy Lin, Sensen Gao, Yang Lu, Yongheng Zhang, Yongkuan Sun, Yiqiang Materials Science The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within cages formed by lead atoms, a phenomenon we term the chemical cage effect. Structurally, RDF and CSRO analyses confirm a stable local environment where Li is preferentially surrounded by Pb. Dynamically, the MSD and NGP reveal anomalous, heterogeneous lithium diffusion characterized by repeated cage-breaking events. The double-exponential relaxation of the Li-Pb bond probability further distinguishes the escape dynamics of Li from surface and bulk cages. ELF and DOS analyses identify the polar covalent Li-Pb bond as the electronic origin of this cage. This study establishes the chemical bond-directed synergistic cage effect as the core mechanism in $Li_{17}Pb_{83}$, moving beyond traditional geometric constraint models and providing a new paradigm to understand transport in multi-component liquid alloys. |
| title | Mobile chemical cage: Revealing the origin of anomalous lithium diffusion in liquid $Li_{17}Pb_{83}$ alloy |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.08890 |