Additive Element Effects on Electronic Conductivity of Zirconium Oxide Film.
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概要
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A theoretical study on the electronic structure of zirconium oxide using a molecular orbital method was carried out to investigate the additive element effects on the electronic conductivity of oxide film formed on Zr-alloys. The atomic clusters used were (MZr<SUB>12</SUB>O<SUB>8</SUB>)<SUP>36+</SUP> (M=Zr, 3d-transition metals and alkali metals). To simulate the electron conduction process in the oxide, calculations for a cluster with oxygen vacancy (Vo) were also carried out. The energy gap E<SUB>g</SUB> between electron-occupied and empty levels was evaluated, and the electronic conductivity was estimated qualitatively. Opposite effects on the electronic conductivity were found for additions of 3d-transition metals and alkali metals. The latter increased the electronic conductivity by forming impurity levels with small E<SUB>g</SUB>. The former, however, induced compressive strain in the oxide, resulting in a lowering of electronic conductivity due to widening of the energy gap at the oxygen vacancy.
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