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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.16515 |
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| _version_ | 1866917063767883776 |
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| author | Chen, Shiya Oftedahl, Paul Zhang, Zhen Wu, Zepeng Jiang, Junjie Antropov, Vladimir Zaikina, Julia V. Wu, Shunqing Ho, Kai-Ming Sun, Yang |
| author_facet | Chen, Shiya Oftedahl, Paul Zhang, Zhen Wu, Zepeng Jiang, Junjie Antropov, Vladimir Zaikina, Julia V. Wu, Shunqing Ho, Kai-Ming Sun, Yang |
| contents | Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in Li3Fe8B8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in Li3Fe8B8 can be explained by the Frenkel-Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of Li3Fe8B8 make it a promising conductive additive for battery materials. Its itinerant ferromagnetism also offers a platform for exploring correlated-electron magnetism and spin-dependent phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_16515 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels Chen, Shiya Oftedahl, Paul Zhang, Zhen Wu, Zepeng Jiang, Junjie Antropov, Vladimir Zaikina, Julia V. Wu, Shunqing Ho, Kai-Ming Sun, Yang Materials Science Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in Li3Fe8B8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in Li3Fe8B8 can be explained by the Frenkel-Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of Li3Fe8B8 make it a promising conductive additive for battery materials. Its itinerant ferromagnetism also offers a platform for exploring correlated-electron magnetism and spin-dependent phenomena. |
| title | Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.16515 |