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

Jianjian Shi, Zhiguo Wang, Yong Qing Fu

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)
20 Downloads (Pure)

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 languageEnglish
Pages (from-to)3271-3276
JournalJournal of Materials Science
Volume51
Issue number6
Early online date14 Dec 2015
DOIs
Publication statusPublished - Mar 2016

Keywords

  • Density functional theory
  • LixSn alloys
  • Voltage
  • Diffusion
  • Molecular dynamics

Fingerprint

Dive into the research topics of 'Density Functional Theory Study of Diffusion of Lithium in Li-Sn Alloys'. Together they form a unique fingerprint.

Cite this