Abstract
The defect structures of the LaCoO3-δ perovskite are analyzed through thermodynamic modeling by means of the CALPHAD technique. It is discovered that charge disproportionation exists for Co3+ in order to describe the relationship between the oxygen partial pressure and the oxygen deficiency. Based on available experimental data, a compound-energy model, (La3+,Va)1(Co2+,Co3+,Co4+,Va)1(O2-,Va)3, where Va stands for vacancy, is proposed and model parameters evaluated. It was consequently predicted from the thermodynamic model that the amounts of Co2+ and Co4+ are about 20% each when there is no oxygen deficiency.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1027-1032 |
| Number of pages | 6 |
| Journal | Solid State Ionics |
| Volume | 178 |
| Issue number | 15-18 |
| DOIs | |
| State | Published - Jun 1 2007 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics
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Defect analysis and thermodynamic modeling of LaCoO3-δ . / Yang, Mei; Zhong, Yu; Liu, Zi-kui.
In: Solid State Ionics, Vol. 178, No. 15-18, 01.06.2007, p. 1027-1032.Research output: Contribution to journal › Article
TY - JOUR
T1 - Defect analysis and thermodynamic modeling of LaCoO3-δ
AU - Yang, Mei
AU - Zhong, Yu
AU - Liu, Zi-kui
PY - 2007/6/1
Y1 - 2007/6/1
N2 - The defect structures of the LaCoO3-δ perovskite are analyzed through thermodynamic modeling by means of the CALPHAD technique. It is discovered that charge disproportionation exists for Co3+ in order to describe the relationship between the oxygen partial pressure and the oxygen deficiency. Based on available experimental data, a compound-energy model, (La3+,Va)1(Co2+,Co3+,Co4+,Va)1(O2-,Va)3, where Va stands for vacancy, is proposed and model parameters evaluated. It was consequently predicted from the thermodynamic model that the amounts of Co2+ and Co4+ are about 20% each when there is no oxygen deficiency.
AB - The defect structures of the LaCoO3-δ perovskite are analyzed through thermodynamic modeling by means of the CALPHAD technique. It is discovered that charge disproportionation exists for Co3+ in order to describe the relationship between the oxygen partial pressure and the oxygen deficiency. Based on available experimental data, a compound-energy model, (La3+,Va)1(Co2+,Co3+,Co4+,Va)1(O2-,Va)3, where Va stands for vacancy, is proposed and model parameters evaluated. It was consequently predicted from the thermodynamic model that the amounts of Co2+ and Co4+ are about 20% each when there is no oxygen deficiency.
UR - http://www.scopus.com/inward/record.url?scp=34447250735&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34447250735&partnerID=8YFLogxK
U2 - 10.1016/j.ssi.2007.04.014
DO - 10.1016/j.ssi.2007.04.014
M3 - Article
AN - SCOPUS:34447250735
VL - 178
SP - 1027
EP - 1032
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - 15-18
ER -