Department of Chemistry, George Washington University, Washington, DC 20052, USA.
J Phys Condens Matter. 2011 Jan 26;23(3):035401. doi: 10.1088/0953-8984/23/3/035401. Epub 2011 Jan 5.
An empirically fitted atomic potential allows a classical molecular dynamics study of the static and dynamic properties of both crystalline and amorphous yttria-stabilized zirconia (YSZ) with typical dilute Y(2)O(3) concentrations (i.e. 3.0-12.0 mol% Y(2)O(3)) in the temperature range 300-1400 K. Based on the rigid ion model approximation, we find, regardless of the distinctly different geometries, that the oxygen ionic conductivity shows a maximum at ∼ 8.0 mol% Y(2)O(3), close to the experimental maximum. A lower absolute ionic conductivity is found for the high density YSZ amorphous solid, relative to crystalline YSZ, consistent with the trends observed in crystalline and stabilized amorphous thin films of YSZ reported in experiments. Different from YSZ crystals, intriguing features of mutual diffusion among the heavy cations and mobile anions are found in the amorphous phase.
经验拟合原子势允许对具有典型稀释 Y(2)O(3)浓度（即 3.0-12.0mol%Y(2)O(3)）的氧化钇稳定氧化锆（YSZ）的晶体和非晶态的静态和动态性质进行经典分子动力学研究，温度范围为 300-1400K。基于刚性离子模型近似，我们发现，无论几何形状明显不同，氧离子电导率在约 8.0mol%Y(2)O(3)处显示最大值，接近实验最大值。与 YSZ 晶体相比，高密度 YSZ 非晶态固体的离子电导率绝对值较低，这与实验中报道的 YSZ 晶体和稳定非晶薄膜的趋势一致。与 YSZ 晶体不同，在非晶相中发现了重阳离子和可动阴离子之间相互扩散的有趣特征。
