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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

26 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 2007

All Science Journal Classification (ASJC) codes

General Chemistry
General Materials Science
Condensed Matter Physics

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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.",

author = "Mei Yang and Yu Zhong and Liu, \{Zi Kui\}",

note = "Funding Information: This paper was written with support of the U.S. Department of Energy under Contract No. DE-FC26-98FT40343. The government reserves for itself and others acting on its behalf a royalty-free, non-exclusive, irrevocable, worldwide license for Governmental purposes to publish, distribute, translate, duplicate, exhibit and perform this copyrighted paper. ",

year = "2007",

month = jun,

doi = "10.1016/j.ssi.2007.04.014",

language = "English (US)",

volume = "178",

pages = "1027--1032",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

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}

TY - JOUR

T1 - Defect analysis and thermodynamic modeling of LaCoO3-δ

AU - Yang, Mei

AU - Zhong, Yu

AU - Liu, Zi Kui

N1 - Funding Information: This paper was written with support of the U.S. Department of Energy under Contract No. DE-FC26-98FT40343. The government reserves for itself and others acting on its behalf a royalty-free, non-exclusive, irrevocable, worldwide license for Governmental purposes to publish, distribute, translate, duplicate, exhibit and perform this copyrighted paper.

PY - 2007/6

Y1 - 2007/6

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 - https://www.scopus.com/pages/publications/34447250735

UR - https://www.scopus.com/pages/publications/34447250735#tab=citedBy

U2 - 10.1016/j.ssi.2007.04.014

DO - 10.1016/j.ssi.2007.04.014

M3 - Article

AN - SCOPUS:34447250735

SN - 0167-2738

VL - 178

SP - 1027

EP - 1032

JO - Solid State Ionics

JF - Solid State Ionics

IS - 15-18

ER -

Defect analysis and thermodynamic modeling of LaCoO_3-δ

Abstract

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