Effect of point defects on heat capacity of yttria-stabilized zirconia

Details Effect of point defects on heat capacity of yttria-stabilized zirconia Effect of point defects on heat capacity of yttria-stabilized zirconia

2003-01-23

arxiv.org/abs/cond-mat/0301450v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevB.68.172106

First-principles calculation and anharmonic dynamical theory were used in sequence to explain a large excess heat capacity observed in yttria-stabilized zirconia in comparison with the additive rule value. It is found that the excessive shape of heat capacity decays gradually with the Y$_{2}$O$_{3}$ doping when the number of environmentally different O sites falls to its zero value at 33 mol % Y$_{2}$O$_{3}$-ZrO$_2$ due to the Y atoms adjacent. The model and results presented in this work provide a key insight into the complex behaviour and characterization of fast-ion conductors.

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