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Issue 26, 2018
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An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

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Abstract

ABO3 perovskite-type LaCoO3, LaCo0.5Fe0.5O3, LaCo0.5Ni0.5O3, and LaCo0.5Mn0.5O3 complex oxides were synthesized using the sol–gel method. The microstructure and the thermal expansion behavior of the oxides were investigated. Insights into phonon dispersion and the effects of doped transition metals on thermal expansion were obtained by first-principles calculations based on density functional theory. Thermal expansion coefficients (TECs) at finite temperatures were obtained by quasi harmonic approximation. B-site doping was found to reduce the size of the crystalline grains and the TECs of perovskite compounds. The average TECs of LaCoO3, LaCo0.5Fe0.5O3, LaCo0.5Ni0.5O3, and LaCo0.5Mn0.5O3 were 25 × 10−6 K−1, 11 × 10−6 K−1, 12.5 × 10−6 K−1, and 5 × 10−6 K−1, respectively, in the 0–1000 K temperature range. In addition, the TECs of LaCo0.5Fe0.5O3 and LaCo0.5Ni0.5O3 matched well with those of some common electrolytes.

Graphical abstract: An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

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Publication details

The article was received on 17 Apr 2018, accepted on 04 Jun 2018 and first published on 05 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02451K
Citation: Phys. Chem. Chem. Phys., 2018,20, 17781-17789
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    An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

    X. Wang, Y. Han, X. Song, W. Liu, Y. Jin, W. Liu and H. Cui, Phys. Chem. Chem. Phys., 2018, 20, 17781
    DOI: 10.1039/C8CP02451K

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