Molecular dynamics simulations of Li transport between cathode crystals

Research output: Contribution to journalArticle


Thin film batteries are made of multi-micron thick layers of anode, electrolyte, and cathode, while an intergranular film (IGF) is a much thinner film of only a few nanometers separating crystals.The molecular dynamics (MD) computer simulation technique was used to study the effect of an amorphous 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. The application of the MD computer simulation technique to studies of thin film lithium ion batteries showed potentially important results regarding the role of an amorphous IGF between cathode crystals on Li ion transport. A rapid transport path existed in the IGF that could offset the deleterious orientation of the layered vanadia crystal at the cathode/electrolyte interface. Vanadia was used in these simulations as a model of layered oxide cathodes, where anisotropic diffusion is expected.

Original languageEnglish (US)
Pages (from-to)412-415
Number of pages4
JournalJournal of Power Sources
Issue number1
StatePublished - Jul 20 2002

All Science Journal Classification (ASJC) codes

  • Energy (miscellaneous)

Fingerprint Dive into the research topics of 'Molecular dynamics simulations of Li transport between cathode crystals'. Together they form a unique fingerprint.

Cite this