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一、前言我们对如何提高复杂掺杂的固体电解质的离子电导率的潜在机制不是完全理解。在过去的十年中,发现分子动力学(MD)模拟是一个可行的工具分析方法。Sawaguchi and Ogawa发现,氧离子的热运动,主要归因于在高工作温度的“跳运动”。研究人员也比较了YSZ内部结构,且从模拟和实验工作中取得了离子扩散系数、径向分布函数的O-O,O-Zr和O-Y对(RDF),可用于分析氧化锆离子结构的流动性。Ogawa
I. INTRODUCTION We do not fully understand the underlying mechanism of how to improve the ionic conductivity of complex doped solid electrolytes. In the past decade, molecular dynamics (MD) simulations have been found to be a viable tool analysis method. Sawaguchi and Ogawa found that the thermal motion of oxygen ions is mainly due to the “jump motion” at high operating temperatures. The researchers also compared the internal structure of YSZ and obtained O-O, O-Zr and O-Y pairs (RDF) with ion diffusion coefficient and radial distribution function from simulation and experimental work, which can be used to analyze the fluidity of the zirconium oxide structure. Ogawa