Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids
Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids
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DOI：
10.1088/0953-8984/21/14/145402
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发表时间：
2009-03
期刊：
影响因子：
--
通讯作者：
K. Lau;B. Dunlap
中科院分区：
文献类型：
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作者：
K. Lau;B. Dunlap
报道了氧化钇稳定氧化锆（YSZ）晶体的晶格介电和热力学性质与氧化钇浓度的关系的研究。本研究基于密度泛函微扰理论，使用 ABINIT。在局部密度近似和谐波近似中，我们发现计算的比热和介电常数与低温实验的比热和介电常数非常一致。根据 YSZ 的比热随氧化钇成分的变化，我们提出了一个简单的加和性规则，该规则估计了 YSZ 的比热对氧化钇浓度的依赖性，而对于 YSZ 的介电常数，其值受到立方氧化锆和非晶氧化锆的介电常数的限制。
A study of lattice dielectric and thermodynamic properties of yttria stabilized zirconia (YSZ) crystals as a function of yttria concentration is reported. This study is based on density functional perturbation theory, using ABINIT. Within the local density approximation and the harmonic approximation, we find excellent agreement between calculated and low temperature experimental specific heat and dielectric constants. From the variation of the specific heat of YSZ with the yttria composition, we propose a simple additivity rule that estimates the dependence of the specific heat of YSZ on the yttria concentration, whereas for the dielectric constants of YSZ, the values are bounded by the dielectric constants of cubic and amorphous zirconia.