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Composition Dependence of Lithium Diffusion in Lithium Silicide: A Density Functional Theory Study
Author(s) -
Wang Zhiguo,
Su Qiulei,
Deng Huiqiu,
Fu Yongqing
Publication year - 2015
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201500201
Subject(s) - lithium (medication) , diffusion , alloy , silicon , materials science , thermal diffusivity , silicide , density functional theory , thermodynamics , chemistry , computational chemistry , metallurgy , physics , medicine , endocrinology
The lithiation process of silicon was investigated by using ab initio molecular dynamics. Diffusion coefficients of Li in Li–Si alloys were calculated to be in the range between 2.08×10 −9 and 3.53×10 −7 cm 2 s −1 at room temperature. The results showed that the Li mobility is strongly dependent on the composition of the Li x Si alloys. The Li diffusivity in a Li x Si alloy can be enhanced by two orders of magnitude when x is increased from 1.0 to 3.75, which can be explained by the instability of the Si network, owing to charge transfer from Li to Si.