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 language | English |
|---|---|
| Journal | Journal of the Electrochemical Society |
| Volume | 152 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 2005 |
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ASJC Scopus subject areas
- Electrochemistry
- Surfaces, Coatings and Films
- Surfaces and Interfaces
Cite this
Molecular dynamics simulations of lithium diffusion in silica-doped nanocrystalline v2O5 . / Li, Weiqun; Garofalini, Steve.
In: Journal of the Electrochemical Society, Vol. 152, No. 9, 2005.Research output: Contribution to journal › Article
}
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
AN - SCOPUS:25644431963
VL - 152
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
SN - 0013-4651
IS - 9
ER -