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DOI | 10.1039/c9ee02457c |
High-throughput computational screening for solid-state Li-ion conductors | |
Kahle L.; Marcolongo A.; Marzari N. | |
发表日期 | 2020 |
ISSN | 1754-5692 |
起始页码 | 928 |
结束页码 | 948 |
卷号 | 13期号:3 |
英文摘要 | 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, 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. © 2020 The Royal Society of Chemistry. |
语种 | 英语 |
scopus关键词 | Computation theory; Density functional theory; Lithium-ion batteries; Molecular dynamics; Potential energy; Quantum chemistry; Solid-State Batteries; Activation barriers; Candidate materials; First principles; First principles molecular dynamics; First-principles simulations; High throughput; Molecular dynamics simulations; Solid-state electrolyte; Solid electrolytes; detection method; electrolyte; experimental study; molecular analysis; simulation; solid |
来源期刊 | Energy and Environmental Science
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文献类型 | 期刊论文 |
条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/162542 |
作者单位 | Theory and Simulation of Materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland |
推荐引用方式 GB/T 7714 | Kahle L.,Marcolongo A.,Marzari N.. High-throughput computational screening for solid-state Li-ion conductors[J],2020,13(3). |
APA | Kahle L.,Marcolongo A.,&Marzari N..(2020).High-throughput computational screening for solid-state Li-ion conductors.Energy and Environmental Science,13(3). |
MLA | Kahle L.,et al."High-throughput computational screening for solid-state Li-ion conductors".Energy and Environmental Science 13.3(2020). |
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