Towards a realistic prediction of sintering of solid oxide fuel cell electrodes: From tomography to discrete element and kinetic Monte Carlo simulations
Towards a realistic prediction of sintering of solid oxide fuel cell electrodes: From tomography to discrete element and kinetic Monte Carlo simulations
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DOI：
10.1016/j.scriptamat.2017.10.035
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发表时间：
2018-03
影响因子：
6
通讯作者：
Z. Yan;S. Hara;N. Shikazono
中科院分区：
文献类型：
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作者：
Z. Yan;S. Hara;N. Shikazono
采用高分辨率聚焦离子束扫描电子显微镜（FIB-SEM）断层扫描技术，获得了亚微米La0.6Sr0.4Co0.2Fe0.8O3−δ粉末的三维粒子几何形状。不规则形状的粒子根据其三维几何形状，用体积等效的单球体（单球体模型）或团块多球体（多球体模型）来表示。采用离散元法（DEM）对多球和单球模型的“虚拟”粉末填料进行了模拟。将dem生成的虚拟微观结构和FIB-SEM生成的真实微观结构提交到烧结动力学蒙特卡罗（KMC）模拟中。结果表明，在La0.6Sr0.4Co0.2Fe0.8O3−δ烧结过程中，多球模型比单球模型预测的微观组织更真实。
The 3-dimensional (3D) particle geometries in sub-micrometric La0.6Sr0.4Co0.2Fe0.8O3 − δpowder are obtained by high-resolution focused ion beam scanning electron microscope (FIB-SEM) tomography. Irregularly shaped particles are represented with volume equivalent single spheres (single-sphere model) or clumped multispheres (multi-sphere model), based on their 3D geometries. The discrete element method (DEM) is used to reproduce “virtual” powder packings with multi-sphere and single-sphere models. The DEM-generated virtual microstructures and the FIB-SEM real microstructures are submitted to kinetic Monte Carlo (KMC) simulations of sintering. It is shown that the multi-sphere model predicts more realistic microstructure than the single-sphere model for sintering of La0.6Sr0.4Co0.2Fe0.8O3 − δ.