Electronic structure and ionic conductivity in calcium- and yttrium-stabilized zirconium dioxide |
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| Authors: | V M Zainullina V P Zhukov V M Zhukovskii N I Medvedeva |
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| Institution: | (1) Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg |
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| Abstract: | The electronic structure, chemical bonding, and ionic transport were investigated for ZrO2 polymorphs and solid solutions ZrO2-Ca0 and ZrO2-Y2O3 using the LMTO ab initio self-consistent method in a tight binding approximation and Hückel’s semiempirical method. In stabilized
zirconium dioxide, ionic conductivity is mainly due to vacancies in the oxygen sublattice. The mechanism of the fluorite stmcture
by calcium and yttrium impurities is considered. The nonlinear variation of the ionic conductivity of ZrO2 is interpreted as a function of the phase composition of solid solutions. The clusterization effect is first supported by
ab initio calculations.
Translated fromZhumal Stivktumoi Khimii, Vol. 41, No. 2, pp. 229–239, March-April, 2(XX). |
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