Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys

Jianjian Shi; Zhiguo Wang; Yong Qing Fu

doi:10.1007/s10853-015-9639-z

Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys

Jianjian Shi, Zhiguo Wang, Yong Qing Fu

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Abstract

Diffusion of Li in LixSn alloys was investigated using a density functional theory in order to fully understand the lithiation process in these types of Li ion batteries. Variation of the calculated open circuit voltages of the LixSn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the LixSn alloys were calculated to be in the range between 6.6×10-8 cm2s-1 to 5.6×10-7 cm2s-1 at room temperature, which is within the range between 8.0×10-8 cm2s-1 to 5.9×10-7 cm2s-1 obtained from the experimental measurement.

Original language	English
Pages (from-to)	3271-3276
Journal	Journal of Materials Science
Volume	51
Issue number	6
Early online date	14 Dec 2015
DOIs	https://doi.org/10.1007/s10853-015-9639-z
Publication status	Published - Mar 2016

Keywords

Density functional theory
LixSn alloys
Voltage
Diffusion
Molecular dynamics

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10.1007/s10853-015-9639-z

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title = "Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys",

abstract = "Diffusion of Li in LixSn alloys was investigated using a density functional theory in order to fully understand the lithiation process in these types of Li ion batteries. Variation of the calculated open circuit voltages of the LixSn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the LixSn alloys were calculated to be in the range between 6.6×10-8 cm2s-1 to 5.6×10-7 cm2s-1 at room temperature, which is within the range between 8.0×10-8 cm2s-1 to 5.9×10-7 cm2s-1 obtained from the experimental measurement.",

keywords = "Density functional theory, LixSn alloys, Voltage, Diffusion, Molecular dynamics",

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

year = "2016",

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doi = "10.1007/s10853-015-9639-z",

language = "English",

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journal = "Journal of Materials Science",

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T1 - Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys

AU - Shi, Jianjian

AU - Wang, Zhiguo

AU - Fu, Yong Qing

PY - 2016/3

Y1 - 2016/3

N2 - Diffusion of Li in LixSn alloys was investigated using a density functional theory in order to fully understand the lithiation process in these types of Li ion batteries. Variation of the calculated open circuit voltages of the LixSn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the LixSn alloys were calculated to be in the range between 6.6×10-8 cm2s-1 to 5.6×10-7 cm2s-1 at room temperature, which is within the range between 8.0×10-8 cm2s-1 to 5.9×10-7 cm2s-1 obtained from the experimental measurement.

AB - Diffusion of Li in LixSn alloys was investigated using a density functional theory in order to fully understand the lithiation process in these types of Li ion batteries. Variation of the calculated open circuit voltages of the LixSn alloys was found to agree well with experimental results. Diffusion coefficients of the Li in the LixSn alloys were calculated to be in the range between 6.6×10-8 cm2s-1 to 5.6×10-7 cm2s-1 at room temperature, which is within the range between 8.0×10-8 cm2s-1 to 5.9×10-7 cm2s-1 obtained from the experimental measurement.

KW - Density functional theory

KW - LixSn alloys

KW - Voltage

KW - Diffusion

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/84953368372

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DO - 10.1007/s10853-015-9639-z

M3 - Article

SN - 0022-2461

VL - 51

SP - 3271

EP - 3276

JO - Journal of Materials Science

JF - Journal of Materials Science

IS - 6

ER -

Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys

Abstract

Keywords

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