Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors
Abstract
We report 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 (~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.
- Authors:
-
[1];
[2];
[3];
[1];
- Xiamen University (China)
- Princeton Univ., NJ (United States)
- Institute of Applied Physics and Computational Mathematics, Beijing (China)
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Natural Science Foundation of China (NSFC); National Key Research and Development Program of China; US Department of the Navy, Office of Naval Research (ONR); National Science Foundation of China; Beijing Academy of Artificial Intelligence (BAAI)
- OSTI Identifier:
- 1853189
- Grant/Contract Number:
- SC0019394; 21861132015; 21991150; 21991151; 91745103; 22021001; 2017YFB0102000; N00014-13-1-0338; 11871110; 2016YFB0201200; 2016YFB0201203
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 154; Journal Issue: 9; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; interatomic potentials; molecular dynamics; ionic conductivity; electrolytes; machine learning; density functional theory; batteries
Citation Formats
Huang, Jianxing, Zhang, Linfeng, Wang, Han, Zhao, Jinbao, Cheng, Jun, and E, Weinan. Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors. United States: N. p., 2021.
Web. doi:10.1063/5.0041849.
Huang, Jianxing, Zhang, Linfeng, Wang, Han, Zhao, Jinbao, Cheng, Jun, & E, Weinan. Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors. United States. https://doi.org/10.1063/5.0041849
Huang, Jianxing, Zhang, Linfeng, Wang, Han, Zhao, Jinbao, Cheng, Jun, and E, Weinan. Mon .
"Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors". United States. https://doi.org/10.1063/5.0041849. https://www.osti.gov/servlets/purl/1853189.
@article{osti_1853189,
title = {Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors},
author = {Huang, Jianxing and Zhang, Linfeng and Wang, Han and Zhao, Jinbao and Cheng, Jun and E, Weinan},
abstractNote = {We report 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 (~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.},
doi = {10.1063/5.0041849},
journal = {Journal of Chemical Physics},
number = 9,
volume = 154,
place = {United States},
year = {Mon Mar 01 00:00:00 EST 2021},
month = {Mon Mar 01 00:00:00 EST 2021}
}
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