Atomistic study of lithium ion dynamics in Li12Si7

Jianjian Shi; Zhiguo Wang; Yong Qing Fu

doi:10.1016/j.electacta.2015.10.144

Atomistic study of lithium ion dynamics in Li12Si7

Jianjian Shi, Zhiguo Wang, Yong Qing Fu

Mathematics, Physics and Electrical Engineering

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Abstract

Lithium ion dynamics in crystalline lithium silicide Li12Si7 were studied using density functional theory. Vacancy formation and diffusion of lithium ions showed a strong dependence on crystallographic sites of the lithium ions. The thirteen crystallographic lithium ions in the Li12Si7 can be divided into three types based on their mobilities, and their typical diffusion energy barriers are 0.18, 0.36 and 0.52 eV, respectively. These crystallographic lithium ions take part in the fast diffusion process and are distributed within one dimensional column. The result agrees well with experimental report of the quasi-one dimensional fast diffusion channel in the Li12Si7.

Original language	English
Pages (from-to)	71-75
Journal	Electrochimica Acta
Volume	186
DOIs	https://doi.org/10.1016/j.electacta.2015.10.144
Publication status	Published - 20 Dec 2015

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LiIonDynamicsinLi12Si7 20150531-FuAccepted author manuscript, 620 KB

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title = "Atomistic study of lithium ion dynamics in Li12Si7",

abstract = "Lithium ion dynamics in crystalline lithium silicide Li12Si7 were studied using density functional theory. Vacancy formation and diffusion of lithium ions showed a strong dependence on crystallographic sites of the lithium ions. The thirteen crystallographic lithium ions in the Li12Si7 can be divided into three types based on their mobilities, and their typical diffusion energy barriers are 0.18, 0.36 and 0.52 eV, respectively. These crystallographic lithium ions take part in the fast diffusion process and are distributed within one dimensional column. The result agrees well with experimental report of the quasi-one dimensional fast diffusion channel in the Li12Si7.",

author = "Jianjian Shi and Zhiguo Wang and Fu, {Yong Qing}",

year = "2015",

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doi = "10.1016/j.electacta.2015.10.144",

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journal = "Electrochimica Acta",

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T1 - Atomistic study of lithium ion dynamics in Li12Si7

AU - Shi, Jianjian

AU - Wang, Zhiguo

AU - Fu, Yong Qing

PY - 2015/12/20

Y1 - 2015/12/20

N2 - Lithium ion dynamics in crystalline lithium silicide Li12Si7 were studied using density functional theory. Vacancy formation and diffusion of lithium ions showed a strong dependence on crystallographic sites of the lithium ions. The thirteen crystallographic lithium ions in the Li12Si7 can be divided into three types based on their mobilities, and their typical diffusion energy barriers are 0.18, 0.36 and 0.52 eV, respectively. These crystallographic lithium ions take part in the fast diffusion process and are distributed within one dimensional column. The result agrees well with experimental report of the quasi-one dimensional fast diffusion channel in the Li12Si7.

AB - Lithium ion dynamics in crystalline lithium silicide Li12Si7 were studied using density functional theory. Vacancy formation and diffusion of lithium ions showed a strong dependence on crystallographic sites of the lithium ions. The thirteen crystallographic lithium ions in the Li12Si7 can be divided into three types based on their mobilities, and their typical diffusion energy barriers are 0.18, 0.36 and 0.52 eV, respectively. These crystallographic lithium ions take part in the fast diffusion process and are distributed within one dimensional column. The result agrees well with experimental report of the quasi-one dimensional fast diffusion channel in the Li12Si7.

U2 - 10.1016/j.electacta.2015.10.144

DO - 10.1016/j.electacta.2015.10.144

M3 - Article

SN - 0013-4686

VL - 186

SP - 71

EP - 75

JO - Electrochimica Acta

JF - Electrochimica Acta

ER -

Atomistic study of lithium ion dynamics in Li12Si7

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