The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An Ab initio molecular dynamics study

Nano Letters

Volumn 11, Issue 12, 2011, Pages 5494-5500

  Johari, Priya ^a   Qi, Yue ^b   Shenoy, Vivek B ^a  

^a Brown University   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

Author keywords

density functional theory; Li ion battery; molecular dynamics; Si anode

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; AMORPHOUS SI; CRYSTALLINE SI; CRYSTALLINE-TO-AMORPHOUS; DIFFUSION KINETICS; ELECTROCHEMICAL INSERTION; EXPERIMENTAL DATA; LI ATOMS; LI DIFFUSION; LI-ION BATTERIES; LITHIATION; MIXING MECHANISMS; NEGATIVE ELECTRODE; NEGATIVE ELECTRODE MATERIAL; SI ATOMS; STRESS EVOLUTION;

AMORPHOUS SILICON; ANODES; ATOMS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DIFFUSION; DYNAMICS; ELECTROCHEMICAL ELECTRODES; IONS; LITHIUM COMPOUNDS; MIXING; MOLECULAR DYNAMICS; SILICON;

CRYSTAL ATOMIC STRUCTURE;

EID: 83655190534     PISSN: 15306984     EISSN: 15306992     Source Type: Journal    
DOI: 10.1021/nl203302d     Document Type: Article

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