期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 9, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0041849
关键词
-
资金
- National Natural Science Foundation of China [21861132015, 21991150, 21991151, 91745103, 22021001]
- National Key Research and Development Program of China [2017YFB0102000, 2016YFB0201200, 2016YFB0201203]
- ONR [N00014-13-1-0338]
- Center Chemistry in Solution and at Interfaces (CSI) - DOE [DE-SC0019394]
- National Science Foundation of China [11871110]
- Beijing Academy of Artificial Intelligence (BAAI)
The study implemented a deep potential generator to automatically generate fast interatomic potentials for solid-state electrolyte materials, expanding the simulation range of diffusion processes and investigating technical aspects in depth. The computed data agreed well with experimental results, laying the foundation for computational screening research on solid-state electrolyte materials.
Solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-generation Li-ion batteries. Molecular dynamics could provide atomic scale information to understand the diffusion process of Li-ion in these superionic conductor materials. Here, we implement the deep potential generator to set up an efficient protocol to automatically generate interatomic potentials for Li10GeP2S12-type solid-state electrolyte materials (Li10GeP2S12, Li10SiP2S12, and Li10SnP2S12). The reliability and accuracy of the fast interatomic potentials are validated. With the potentials, we extend the simulation of the diffusion process to a wide temperature range (300 K-1000 K) and systems with large size (similar to 1000 atoms). Important technical aspects such as the statistical error and size effect are carefully investigated, and benchmark tests including the effect of density functional, thermal expansion, and configurational disorder are performed. The computed data that consider these factors agree well with the experimental results, and we find that the three structures show different behaviors with respect to configurational disorder. Our work paves the way for further research on computation screening of solid-state electrolyte materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据