CeO2基电解质材料性能的理论计算

利用静态计算法，对CeO2电解质材料中氧空位迁移的最小势能轨迹进行了计算，发现氧离子在运动时，逐渐接近阳离子面心立方体的中心，但不通过中心，而是通过一个圆弧后跃迁到下一个空位位置。在CeO2电解质中主要的跃迁形式是次近邻之间和次近邻与最近邻之间的跃迁，此时跃迁势垒高度与是忸活化能相当，而最近邻之间的跃迁较为困难。本文计算了部分掺杂离子和氧空位的结合能，发现Al^3 最易与空位缔合。而Gd^3 等稀土金属离子不易与空位缔合。

Theoretical Calculation on CeO2-Based Electrolyte Material

Some properties of CeO_2-based electrolyte material was calculated with static method. The results showed that the minimum potential trace of oxygen vacancies were approaching the FC cubic center, then transiting to the vacant lattice position through an arc trace, not passing through the center. The main transition forms were between second adjacent or second adjacent to first adjacent. The transition potential energy was equal to the electrical activation energy. The calculating results of the association energies for doping anion and oxygen vacancies indicated that Al3+combined easily with oxygen vacancy, but Gd3+ and other rare-earth metal anions were not easy to associate with oxygen vacancy. Therefore, doping a modicum of Al2O3 would decrease the electrical conductivity significantly.