溶胶-凝胶法制备YSZ纳米晶：晶体取向的Monte Carlo方法
Sol-gel obtained YSZ nanocrystals on a substrate: a Monte Carlo approach of the crystallographic orientation
摘要：
溶胶-凝胶法制备的YZS（Yttria Stabilized Zirconia）纳米晶在热处理后的$α$ -Al 2 O3衬底上生长时具有不同的形貌。当衬底具有平面缺陷时，纳米晶体在高度上生长并且在垂直方向上具有晶体学取向[111]的狭窄，而当衬底是纳米尺度的完美平面时，纳米晶体在衬底上延伸并且在高度上不生长，在垂直方向上具有晶体学取向[100]。我们在这里提出了一个Monte Carlo方法，计算在热处理过程中的纳米晶体上的衬底的行动：一个行动是在晶体取向的变化取决于缺陷的存在，另一个是行动的纳米晶体的形态。热处理的等效后，应用Metropolis算法与适当的表达式的能量取决于面间间距和表面扩散。在含有平面缺陷的$α$ -Al 2 O3衬底上生长的YSZ纳米晶的取向和形貌与实验结果吻合较好
英文摘要：
Sol gel obtained YZS (Yttria Stabilized Zirconia) nanocrystals have different morphologies when they grow on an $α$-alumina substrate after thermal treatment. When the substrate has planar defects, the nanocrystals grow in height and are narrow with a crystallographic orientation [111] in the vertical direction, while when the substrate is a perfect plane at the nanometric scale, the nanocrystals are rather extended over the substrate and do not grow in height, with a crystallo- graphic orientation [100] in the vertical direction. We present here a Monte Carlo approach which computes the actions of the substrate on the nanocrystals during thermal treatment: one action is the change in crystallographic orientation depending on the presence of defects and the other is the action on the morphology of the nanocrystals. The equivalent of thermal treatment is obtained after applying the Metropolis algorithm with adequate expressions of the energy depending on the inter-plane spacings and surface diffusion. Our numerical approach is in good agreement with the experimental results on the orientations and morphologies of the YSZ nanocrystals growing on a $α$-alumina substrate with planar defects
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