氧化钆掺杂氧化铈势函数的综述

Review of Potential Parameters for Gadolinium Doped Ceria

掺杂氧化钆的氧化铈(GDC)作为电解质被广泛用于固体氧化物燃料电池中。由于实验条件的限制,多采用分子动力学模拟技术研究GDC的相关性能。目前学术界存在几类描述GDC的势函数及对应的参数,但并没有文献对此做过较系统的总结。总结了目前广泛使用的几类参数,详细描述了各类参数的发展历程,分析了各自的优势及使用范围,并根据现有情况对该领域的可能趋势进行了大致的推断。

Gadolinium doped ceria（GDC） has been applied in solid state fuel cell as the main candidate electrolyte. Due to the limitation of the experiment conditions, the properties of GDC are always investigated by molecular dynamics（MD） simulations. In the past few decades, several potential parameters have been developed to describe the interactions between ions. Since the validity and reliability of the potentials are crucial to MD simulations, distinct pa- rameters may lead to reverse results. However, to the authors＇ knowledge, no reviews about the parameters are pro- posed in details. The benefits of the potentials are summarized above. And further comparison is provided to forecast the development trend of the potentials.