Molecular dynamics simulations of Li transport between cathode crystals

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The molecular dynamics (MD) computer simulation technique has been used to study the effect of an amorphous intergranular film (IGF) present in a polycrystalline cathode on Li transport. The solid electrolyte is a model lithium silicate glass while the cathode is a nanocrystalline vanadia with an amorphous V2O5 IGF separating the crystals. Thin (∼1 to a few nanometer thick) IGFs are known to be present in most polycrystalline oxide materials. However, the role of such a film on Li transport in oxide cathodes has not been addressed. Current scanning probe microscopy (SPM) studies have shown that the orientation of the layered nanocrystalline vanadia crystals near the cathode/solid electrolyte interface is not optimized for Li ion transport. While the precise structure of the material between the crystals has not been identified, initially it can be initially considered as likely to be a thin non-crystalline (amorphous) film. This is based on the ubiquitous presence of such a structure in other polycrystalline oxides. Also, and with more relevance to the materials used in thin film batteries, an amorphous film can be expected to form between nanocrystals that crystallized from an amorphous matrix, as would be the case in a deposited thin film cathode. Consistent with simulations of Li transport in amorphous vanadia, the current simulations show that Li ions diffuse more rapidly into the amorphous intergranular thin film than into the layered vanadia with the (0 0 1) planes parallel to the cathode/electrolyte interface.

Original languageEnglish
Pages (from-to)412-415
Number of pages4
JournalJournal of Power Sources
Volume110
Issue number2
DOIs
Publication statusPublished - Aug 22 2002

Fingerprint

Molecular dynamics
Cathodes
cathodes
Amorphous films
molecular dynamics
Crystals
Computer simulation
Oxides
crystals
simulation
Solid electrolytes
solid electrolytes
Thin films
oxides
thin films
Ions
Silicates
Scanning probe microscopy
Lithium
Crystal orientation

Keywords

  • Amorphous cathode
  • Li ion conduction
  • Molecular simulations
  • Nanocrystals

ASJC Scopus subject areas

  • Electrochemistry
  • Fuel Technology
  • Materials Chemistry

Cite this

Molecular dynamics simulations of Li transport between cathode crystals. / Garofalini, Steve.

In: Journal of Power Sources, Vol. 110, No. 2, 22.08.2002, p. 412-415.

Research output: Contribution to journalArticle

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