Molecular dynamics simulations of lithium diffusion in silica-doped nanocrystalline v2O5

Weiqun Li, Steve Garofalini

Research output: Contribution to journalArticle

Abstract

Molecular dynamics computer simulations are used to study lithium-ion diffusion in SiO2 doped amorphous vanadia intergranular films (IGFs) in nanocrystalline V2O5 cathodes. Previous simulations showed rapid transport paths for Li intercalation from a solid electrolyte into vanadia cathodes via amorphous IGFs separating the vanadia crystals as a function of IGF thickness. However, ordering at the IGF/crystalline vanadia interface affected Li intercalation and required a minimum IGF thickness for rapid transport. The current simulations evaluate the role of Si (as SiO 2) as an impurity in the IGF on interface ordering and Li transport. The simulations are done on the three different concentrations of Si ions in the IGF: 5, 10 and 15% in molar percentage. Results show that the presence of Si in the IGF retards the lithium-ion diffusion in IGF and hence, intercalation.

Original languageEnglish
JournalJournal of the Electrochemical Society
Volume152
Issue number9
DOIs
Publication statusPublished - 2005

Fingerprint

Lithium
Silicon Dioxide
Molecular dynamics
lithium
Silica
molecular dynamics
silicon dioxide
Computer simulation
Intercalation
intercalation
simulation
Ions
Film thickness
Cathodes
film thickness
cathodes
Solid electrolytes
Amorphous films
ions
solid electrolytes

ASJC Scopus subject areas

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

Cite this

@article{ba33e60c39004a54a7a8c2bf44a3bba5,
title = "Molecular dynamics simulations of lithium diffusion in silica-doped nanocrystalline v2O5",
abstract = "Molecular dynamics computer simulations are used to study lithium-ion diffusion in SiO2 doped amorphous vanadia intergranular films (IGFs) in nanocrystalline V2O5 cathodes. Previous simulations showed rapid transport paths for Li intercalation from a solid electrolyte into vanadia cathodes via amorphous IGFs separating the vanadia crystals as a function of IGF thickness. However, ordering at the IGF/crystalline vanadia interface affected Li intercalation and required a minimum IGF thickness for rapid transport. The current simulations evaluate the role of Si (as SiO 2) as an impurity in the IGF on interface ordering and Li transport. The simulations are done on the three different concentrations of Si ions in the IGF: 5, 10 and 15{\%} in molar percentage. Results show that the presence of Si in the IGF retards the lithium-ion diffusion in IGF and hence, intercalation.",
author = "Weiqun Li and Steve Garofalini",
year = "2005",
doi = "10.1149/1.1995688",
language = "English",
volume = "152",
journal = "Journal of the Electrochemical Society",
issn = "0013-4651",
publisher = "Electrochemical Society, Inc.",
number = "9",

}

TY - JOUR

T1 - Molecular dynamics simulations of lithium diffusion in silica-doped nanocrystalline v2O5

AU - Li, Weiqun

AU - Garofalini, Steve

PY - 2005

Y1 - 2005

N2 - Molecular dynamics computer simulations are used to study lithium-ion diffusion in SiO2 doped amorphous vanadia intergranular films (IGFs) in nanocrystalline V2O5 cathodes. Previous simulations showed rapid transport paths for Li intercalation from a solid electrolyte into vanadia cathodes via amorphous IGFs separating the vanadia crystals as a function of IGF thickness. However, ordering at the IGF/crystalline vanadia interface affected Li intercalation and required a minimum IGF thickness for rapid transport. The current simulations evaluate the role of Si (as SiO 2) as an impurity in the IGF on interface ordering and Li transport. The simulations are done on the three different concentrations of Si ions in the IGF: 5, 10 and 15% in molar percentage. Results show that the presence of Si in the IGF retards the lithium-ion diffusion in IGF and hence, intercalation.

AB - Molecular dynamics computer simulations are used to study lithium-ion diffusion in SiO2 doped amorphous vanadia intergranular films (IGFs) in nanocrystalline V2O5 cathodes. Previous simulations showed rapid transport paths for Li intercalation from a solid electrolyte into vanadia cathodes via amorphous IGFs separating the vanadia crystals as a function of IGF thickness. However, ordering at the IGF/crystalline vanadia interface affected Li intercalation and required a minimum IGF thickness for rapid transport. The current simulations evaluate the role of Si (as SiO 2) as an impurity in the IGF on interface ordering and Li transport. The simulations are done on the three different concentrations of Si ions in the IGF: 5, 10 and 15% in molar percentage. Results show that the presence of Si in the IGF retards the lithium-ion diffusion in IGF and hence, intercalation.

UR - http://www.scopus.com/inward/record.url?scp=25644431963&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=25644431963&partnerID=8YFLogxK

U2 - 10.1149/1.1995688

DO - 10.1149/1.1995688

M3 - Article

VL - 152

JO - Journal of the Electrochemical Society

JF - Journal of the Electrochemical Society

SN - 0013-4651

IS - 9

ER -