High-throughput computational screening for solid-state Li-ion conductors
Creators
- 1. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
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Description
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ~1400 unique Li-containing materials, of which ~900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ~130 most promising candidates are studied with full first-principles molecular dynamics, first at high temperature and then more extensively for the 78 most promising candidates. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.
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References
Preprint (Preprint where the data is discussed) L. Kahle, A. Marcolongo, N. Marzari, arXiv:1909.00623 [cond-mat], September 2019
Journal reference (Paper in which the method and data are described) L. Kahle, A. Marcolongo, N. Marzari, Energy & Environmental Science 13, 928-948 (2020), doi: 10.1039/C9EE02457C
Journal reference (Paper in which the method and data are described) L. Kahle, A. Marcolongo, N. Marzari, Energy & Environmental Science 13, 928-948 (2020)