Mechanisms of oxygen ion diffusion in a nanoporous complex oxide 12CaO7 Al2 O3
Mechanisms of oxygen ion diffusion in a nanoporous complex oxide 12CaO7 Al2 O3
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DOI：
10.1103/physrevb.73.014101
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发表时间：
2006-01
影响因子：
3.7
通讯作者：
P. Sushko;A. Shluger;K. Hayashi;M. Hirano;H. Hosono
中科院分区：
文献类型：
--
作者：
P. Sushko;A. Shluger;K. Hayashi;M. Hirano;H. Hosono
我们对纳米多孔复合氧化物（C12 A7）中的扩散机制进行了理论分析。这种材料可以被看作是一个带正电的框架，排列在亚纳米大小的笼子里，容纳着六分之一的额外框架离子。使用经典的分子动力学模拟和从头计算，我们证明了物种的扩散是由交换的框架和extra-frameworkions，而不是由间隙扩散机制.这些结果使我们能够合理化的起源实验观察到的高氧化物离子电导率的C12 A7和其晶格的稳定性下的正离子束照射。
We performed a theoretical analysis ofdiffusion mechanisms in a nanoporous complex oxide(C12A7). This material can be viewed as a positively charged framework, arranged in subnanometer sized cages, hosting extra-frameworkions occupying one in six cages. Using both classical molecular-dynamics simulations andab initiocalculations we demonstrate that the diffusion ofspecies is dominated by the exchange of framework and extra-frameworkions rather than by an interstitial diffusion mechanism. The results allow us to rationalize the origins of the experimentally observed high oxide ion conductivity of C12A7 and the stability of its lattice under positive ion-beam irradiation.