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.
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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 -