Molecular dynamics simulation of lithium diffusion in Li 2O-Al2O3-SiO2 glasses

Weiqun Li, Steve Garofalini

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

The molecular dynamics (MD) computer simulation technique has been used to study the structure of lithium aluminosilicate (LAS) glasses and the diffusion of lithium ions. Five kinds of lithium aluminosilicate glasses with different R (ratio of the concentration of Al to Li) values are simulated. The structural features of the simulated glasses are analyzed using Radial Distribution Functions (RDFs) and Pair Distribution Functions (PDFs). With the increase of R, the environments of the Li ions alter from bonding to non-bridging oxygen to bonding to the bridging oxygen associated with tetrahedral Al. The diffusion coefficients and activation energy of lithium ion diffusion in simulated lithium aluminosilicate glasses were calculated and the values are consistent with those in experimental glasses. When R equals 1.00, lithium ions have the lowest activation energy for diffusion. The relationship between the activation energy for lithium diffusion and the composition of these glasses is similar to that previously observed for sodium in sodium aluminosilicate glasses.

Original languageEnglish
Pages (from-to)365-373
Number of pages9
JournalSolid State Ionics
Volume166
Issue number3-4
DOIs
Publication statusPublished - Jan 30 2004

Fingerprint

Lithium
Molecular dynamics
lithium
molecular dynamics
Aluminosilicates
Glass
glass
Computer simulation
Ions
simulation
Activation energy
activation energy
Distribution functions
ions
Sodium
distribution functions
sodium
Oxygen
oxygen
radial distribution

Keywords

  • Glass
  • Lithium diffusion
  • Molecular dynamics

ASJC Scopus subject areas

  • Electrochemistry
  • Physical and Theoretical Chemistry
  • Energy Engineering and Power Technology
  • Materials Chemistry
  • Condensed Matter Physics

Cite this

Molecular dynamics simulation of lithium diffusion in Li 2O-Al2O3-SiO2 glasses. / Li, Weiqun; Garofalini, Steve.

In: Solid State Ionics, Vol. 166, No. 3-4, 30.01.2004, p. 365-373.

Research output: Contribution to journalArticle

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