Molecular dynamics studies of lithium injection in model cathode/electrolyte systems

D. T. Kulp, Steve Garofalini

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Molecular dynamics simulations of lithium injection in lithium metasilicate-WO3 systems have been performed. Lithium ion penetration is more prevalent in amorphous WO3 in comparison to the crystalline form. Migration dynamics can be augmented through an increase in the simulation temperature or by decreasing the coulombic repulsion between the tungsten and lithium ions. For crystalline WO3, Li+ injection is dependent on the orientation of the crystal. Lithium penetration is more pronounced for the crystal with the (001) orientation than in the (110) oriented crystal, where there is only limited Li+ diffusion.

Original languageEnglish
Pages (from-to)2211-2219
Number of pages9
JournalJournal of the Electrochemical Society
Volume143
Issue number7
Publication statusPublished - Jul 1996

Fingerprint

Lithium
Electrolytes
Molecular dynamics
Cathodes
lithium
cathodes
electrolytes
injection
molecular dynamics
Crystal orientation
Crystals
penetration
Ions
Crystalline materials
crystals
Tungsten
tungsten
ions
simulation
Computer simulation

ASJC Scopus subject areas

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

Cite this

Molecular dynamics studies of lithium injection in model cathode/electrolyte systems. / Kulp, D. T.; Garofalini, Steve.

In: Journal of the Electrochemical Society, Vol. 143, No. 7, 07.1996, p. 2211-2219.

Research output: Contribution to journalArticle

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