Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866911427025960960 |
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| author | Niyogi, Sucharita Nakamura, Takenobu Kobayashi, Genki Ando, Yasunobu Kawasaki, Takeshi |
| author_facet | Niyogi, Sucharita Nakamura, Takenobu Kobayashi, Genki Ando, Yasunobu Kawasaki, Takeshi |
| contents | Despite decades of research, the microscopic origin of sublattice melting and fast ion transport in superionic conductors remains elusive. Here, we introduce a chemically neutral minimal binary model consisting of a rigid host lattice stabilized by short-range steric repulsion and a soft carrier sublattice interacting via long-range Wigner-type forces. This contrast naturally produces distinct melting temperatures and an intermediate sublattice-melting phase in which carriers become fluidlike while the host remains crystalline. Molecular-dynamics simulations identify three dynamical regimes-crystalline, sublattice-melt, and fully molten-marked by sharp changes in diffusivity, structural correlations, and dynamic heterogeneity. Near sublattice melting, carrier motion is strongly anharmonic and spatially heterogeneous, beyond mean-field hopping descriptions. By tuning the density, we demonstrate that sublattice melting can be continuously controlled, establishing a direct link between lattice softness, anharmonicity, and collective ion transport. This work provides a unified microscopic foundation for designing mechanically robust, high-performance superionic conductors operable near ambient conditions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_05545 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor Niyogi, Sucharita Nakamura, Takenobu Kobayashi, Genki Ando, Yasunobu Kawasaki, Takeshi Soft Condensed Matter Disordered Systems and Neural Networks Materials Science Despite decades of research, the microscopic origin of sublattice melting and fast ion transport in superionic conductors remains elusive. Here, we introduce a chemically neutral minimal binary model consisting of a rigid host lattice stabilized by short-range steric repulsion and a soft carrier sublattice interacting via long-range Wigner-type forces. This contrast naturally produces distinct melting temperatures and an intermediate sublattice-melting phase in which carriers become fluidlike while the host remains crystalline. Molecular-dynamics simulations identify three dynamical regimes-crystalline, sublattice-melt, and fully molten-marked by sharp changes in diffusivity, structural correlations, and dynamic heterogeneity. Near sublattice melting, carrier motion is strongly anharmonic and spatially heterogeneous, beyond mean-field hopping descriptions. By tuning the density, we demonstrate that sublattice melting can be continuously controlled, establishing a direct link between lattice softness, anharmonicity, and collective ion transport. This work provides a unified microscopic foundation for designing mechanically robust, high-performance superionic conductors operable near ambient conditions. |
| title | Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor |
| topic | Soft Condensed Matter Disordered Systems and Neural Networks Materials Science |
| url | https://arxiv.org/abs/2602.05545 |