气候变化领域集成服务门户(CCPortal): High-throughput computational screening for solid-state Li-ion conductors

CCPortal

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	17545692
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.
英文关键词	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
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/189692
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 & Environmental Science,13(3).
MLA	Kahle L.,et al."High-throughput computational screening for solid-state Li-ion conductors".Energy & Environmental Science 13.3(2020).