Defect analysis and thermodynamic modeling of LaCoO3-δ

Mei Yang; Yu Zhong; Zi Kui Liu

doi:10.1016/j.ssi.2007.04.014

Defect analysis and thermodynamic modeling of LaCoO_3-δ

Mei Yang, Yu Zhong, Zi Kui Liu

Research output: Contribution to journal › Article

23 Scopus citations

Abstract

The defect structures of the LaCoO_3-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(O^2-,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	https://doi.org/10.1016/j.ssi.2007.04.014
State	Published - Jun 1 2007

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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Yang, M., Zhong, Y., & Liu, Z. K. (2007). Defect analysis and thermodynamic modeling of LaCoO_3-δ. Solid State Ionics, 178(15-18), 1027-1032. https://doi.org/10.1016/j.ssi.2007.04.014

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title = "Defect analysis and thermodynamic modeling of LaCoO3-δ",

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.",

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AU - Yang, Mei

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AU - Liu, Zi Kui

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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.

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