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

Shi, Jianjian, Wang, Zhiguo and Fu, Yong Qing (2016) Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys. Journal of Materials Science, 51 (6). pp. 3271-3276. ISSN 0022-2461

[img] Text (Full text)
Revision_JMSC-D-15-04797.docx - Accepted Version

Download (884kB)
Official URL:


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.

Item Type: Article
Uncontrolled Keywords: Density functional theory, LixSn alloys, Voltage, Diffusion, Molecular dynamics
Subjects: F200 Materials Science
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Paul Burns
Date Deposited: 01 Dec 2015 12:27
Last Modified: 10 Oct 2019 19:48

Actions (login required)

View Item View Item


Downloads per month over past year

View more statistics