Molecular dynamics simulations of Li insertion in a nanocrystalline V 2O5 thin film cathode

Weiqun Li, Steve Garofalini

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The behavior of lithium ion diffusion from an electrolyte into a polycrystalline layered cathode has been studied using molecular dynamics computer simulations. Lithium silicate glass was the model solid electrolyte while the cathode was a nanocrystalline vanadia with amorphous V 2O5 intergranular films (IGF) between the crystals. Nanosized V2O5 crystals were aligned with their (001) planes parallel to electrolyte/cathode interface, rotated 90° from each other around this interface's normal in order to present two different orientations between the crystal planes for lithium intercalation via the amorphous vanadia IGF. A series of nanocrystalline vanadia cathodes with different IGF thicknesses was simulated to examine the effects of the IGF thickness on lithium transport into the cathodes. Results showed preferential diffusion of Li from the electrolyte into the amorphous vanadia IGF, with some of those Li diffusing into the crystalline V22O5 from the IGF. Results also snowed easier lithium diffusion from the IGF into the V 2O5 crystal along the (010) direction than along the (100) direction. Additionally, an optimum IGF thickness of 2.5-3.0 nm is suggested as being neither too thick to decrease the capacity of the cathode nor too thin to impede the transport of lithium from glassy electrolyte into the cathode.

Original languageEnglish
JournalJournal of the Electrochemical Society
Volume152
Issue number2
DOIs
Publication statusPublished - 2005

Fingerprint

Molecular dynamics
insertion
Lithium
Cathodes
cathodes
molecular dynamics
lithium
Thin films
Computer simulation
Electrolytes
thin films
electrolytes
simulation
Film thickness
Crystals
film thickness
crystals
Silicates
Solid electrolytes
solid electrolytes

ASJC Scopus subject areas

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

Cite this

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title = "Molecular dynamics simulations of Li insertion in a nanocrystalline V 2O5 thin film cathode",
abstract = "The behavior of lithium ion diffusion from an electrolyte into a polycrystalline layered cathode has been studied using molecular dynamics computer simulations. Lithium silicate glass was the model solid electrolyte while the cathode was a nanocrystalline vanadia with amorphous V 2O5 intergranular films (IGF) between the crystals. Nanosized V2O5 crystals were aligned with their (001) planes parallel to electrolyte/cathode interface, rotated 90° from each other around this interface's normal in order to present two different orientations between the crystal planes for lithium intercalation via the amorphous vanadia IGF. A series of nanocrystalline vanadia cathodes with different IGF thicknesses was simulated to examine the effects of the IGF thickness on lithium transport into the cathodes. Results showed preferential diffusion of Li from the electrolyte into the amorphous vanadia IGF, with some of those Li diffusing into the crystalline V22O5 from the IGF. Results also snowed easier lithium diffusion from the IGF into the V 2O5 crystal along the (010) direction than along the (100) direction. Additionally, an optimum IGF thickness of 2.5-3.0 nm is suggested as being neither too thick to decrease the capacity of the cathode nor too thin to impede the transport of lithium from glassy electrolyte into the cathode.",
author = "Weiqun Li and Steve Garofalini",
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