Composition Dependence of Lithium Diffusion in Lithium Silicide: A Density Functional Theory Study. Issue 9 (14th July 2015)

• Record Type: Journal Article
• Authors: Wang, Zhiguo; Su, Qiulei; Deng, Huiqiu; Fu, Yongqing
• Is Part Of: ChemElectroChem. Volume 2:Issue 9(2015)
• Page Start: 1292
• Page End: 1297
• Publication Date: 2015-07-14
• Subjects: Electrochemistry -- Periodicals; 541.37
• DOI: 10.1002/celc.201500201
• Languages: English
• ISSNs: 2196-0216

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 cm² s⁻¹ at room temperature. The results showed that the Li mobility is strongly dependent on the composition of the Li_{<italic>x</italic>}Si alloys. The Li diffusivity in a Li_{<italic>x</italic>}Si alloy can be enhanced by two orders of magnitude when <italic>x</italic> 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.</p> </abstract>