Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria-stabilized zirconia
Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria-stabilized zirconia
复制标题
应变氧化钇稳定氧化锆中增强氧离子扩散的分子动力学模拟
DOI：
10.1063/1.122186
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发表时间：
1998
影响因子：
4
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
--
作者：
Ken;M. Kubo;Y. Oumi;R. Miura;H. Takaba;A. Fahmi;A. Chatterjee;K. Teraishi;A. Miyamoto
应变氧化钇稳定的氧化锆（YSZ），这可以实现通过外延层之间的材料具有较大的晶格常数的YSZ薄膜的应用程序，提出作为一种手段，以提高氧离子迁移率。这种增强的可能机制进行了研究，使用CeO 2-YSZ超晶格的分子动力学。计算出的氧离子在超晶格中的扩散系数是约1.7倍，高于单独在YSZ由于从应变的YSZ结构的活化势垒降低。
The application of strain to yttria-stabilized zirconia (YSZ), which can be realized by sandwiching a thin YSZ film epitaxially between layers of a material with larger lattice constants, is proposed as a means to enhance oxygen ion mobility. The possible mechanism of such an enhancement was investigated by molecular dynamics using a CeO2–YSZ superlattice. The calculated diffusion coefficient of oxygen ions in the superlattice is some 1.7 times higher than in YSZ alone due to a decreased activation barrier from the strain of the YSZ structure.