Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia
Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia
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DOI：
10.1111/jace.14858
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发表时间：
2017-07
影响因子：
3.9
通讯作者：
Xavier Aparicio-Anglès;N. H. Leeuw
中科院分区：
文献类型：
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作者：
Xavier Aparicio-Anglès;N. H. Leeuw
掺钆二氧化铈（GDC）和氧化钇稳定氧化锆（YSZ）是固体氧化物燃料电池（SOFC）中众所周知的电解质材料。尽管它们可以单独使用，但在 SOFC 中通常会结合使用它们，用作防止形成二次相或电子传导阻滞剂的保护层。尽管它们的最佳工作温度不同，但氧传导似乎不受它们的界面影响。然而，氧在这些界面扩散的内在机制仍不清楚。对不同材料之间或实际上同一材料的不同颗粒之间的接触进行建模时的主要困难之一是由这些系统的结构复杂性引起的。如果我们希望评估材料的性能，我们首先需要获得一个包含GDC/YSZ界面主要特征的模型，例如大尺寸缺陷或连续相中的阳离子相互扩散。由于这种混合系统的生成很复杂，我们在这里展示“非晶化和重结晶”策略如何帮助我们获得现实的系统。在本文中，我们第一篇关于层状 GDC/YSZ 材料的结构和性能的论文，我们讨论了通过分子动力学模拟获得的 GDC 和 YSZ 之间晶界的结构特征。
Gadolinium-doped ceria (GDC) and yttria-stabilized zirconia (YSZ) are well-known electrolyte materials in solid oxide fuel cells (SOFCs). Although they can be used independently, it is common to find them in combination in SOFCs, where they are used as protective layers against the formation of secondary phases or electron conduction blockers. Despite their different optimum operating temperatures, it appears that oxygen conduction is not affected by their interface. However, the intrinsic mechanisms of oxygen diffusion at these interfaces still remain unclear. One of the main difficulties when modeling the contact between different materials, or indeed different particles of the same material, is caused by the structural complexity of these systems. If we wish to evaluate the properties of the materials, we first need to obtain a model that includes the main features of the GDC/YSZ interface, such as large-scale defects or cation interdiffusion in the contiguous phase. Since the generation of such a mixed system is complicated, we show here how the “amorphization and recrystallization” strategy can help us to obtain realistic systems. In this, the first of our papers on the structure and properties of layered GDC/YSZ materials, we discuss the structural features of the grain boundary between GDC and YSZ obtained by molecular dynamics simulations.