Molecular dynamics simulation of V2O5/Li2SiO3 interface

M. E. Garcia, E. Webb, Steve Garofalini

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The molecular dynamics computer simulation technique was used to evaluate the early stages of Li ion migration occurring at the electrolyte/cathode interface applicable to solid-state oxide thin film batteries. A V2O5 crystal was oriented such that its (001) planes were parallel to the lithium metasilicate glass surface, and intercalation of lithium ions from the glass into the crystal in the 〈001〉 direction was simulated. During the simulation, a transformation of the V2O5 crystal to δ-LiV2O5 was observed. This transformation occurred in a layer-by-layer manner dependent on the presence of the Li ions between the transforming (001) crystal planes. The simulation also showed the lithium ions having better mobility between the layers than across the layers.

Original languageEnglish
Pages (from-to)2155-2164
Number of pages10
JournalJournal of the Electrochemical Society
Volume145
Issue number6
Publication statusPublished - Jun 1998

Fingerprint

Interfaces (computer)
Molecular dynamics
Lithium
Ions
molecular dynamics
Crystals
lithium
Computer simulation
crystals
ions
simulation
Glass
glass
Intercalation
intercalation
Electrolytes
Oxide films
electric batteries
Cathodes
computerized simulation

ASJC Scopus subject areas

  • Electrochemistry
  • Surfaces, Coatings and Films
  • Surfaces and Interfaces

Cite this

Molecular dynamics simulation of V2O5/Li2SiO3 interface. / Garcia, M. E.; Webb, E.; Garofalini, Steve.

In: Journal of the Electrochemical Society, Vol. 145, No. 6, 06.1998, p. 2155-2164.

Research output: Contribution to journalArticle

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