The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes
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arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866913780556890112 |
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| author | Wu, Litong Deringer, Volker L. |
| author_facet | Wu, Litong Deringer, Volker L. |
| contents | The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered Na-P phases that can form in sodium-ion battery anodes. Using first-principles simulations combined with state-of-the-art machine-learning methods, we provide atomic-scale insight into the structural and energetic behaviour of amorphous Na-P phases. We evaluate the applicability of the Zintl-Klemm rules in the amorphous state and discuss implications for future work. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_04920 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes Wu, Litong Deringer, Volker L. Materials Science Chemical Physics The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered Na-P phases that can form in sodium-ion battery anodes. Using first-principles simulations combined with state-of-the-art machine-learning methods, we provide atomic-scale insight into the structural and energetic behaviour of amorphous Na-P phases. We evaluate the applicability of the Zintl-Klemm rules in the amorphous state and discuss implications for future work. |
| title | The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2504.04920 |