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High-throughput computational screening for solid-state Li-ion conductors
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DOI：10.1039/c9ee02457c.png)
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摘要
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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 similar to 1400 unique Li-containing materials, of which similar to 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 similar to 130 most promising candidates are studied with full first-principles molecular dynamics, including an estimate of the activation barrier for the most diffusive structures. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.
Keyword:
MOLECULAR-DYNAMICS SIMULATIONS
STRUCTURE DATABASE ICSD
CRYSTAL-STRUCTURE
SUPERIONIC CONDUCTOR
HYDROTHERMAL SYNTHESIS
PHASE-TRANSITION
HIGH-TEMPERATURE
DIFFUSION MECHANISMS
ELECTRONIC-STRUCTURE
VIBRATIONAL-SPECTRA
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30.8
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6.9K
被引数:
12.4W
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