中文摘要：

为了研究氧化钆掺杂的氧化铈（GDC）在不同掺杂浓度下的晶格变化情况及工作机理,以牛顿第二定律为基础,建立了GDC的微观原子模型,采用分子动力学模拟的方法系统计算了工作状态下的GDC.计算结果显示：随掺杂浓度的增加,GDC晶格常数、O2--O2-最近邻距离不断增加,Ce4＋-O2-、Gd3＋-O2-最近邻距离却不断减小,且由当前常用的4种势函数计算的晶格构型并无太大差异.在模拟过程中,O2-的扩散系数随掺杂浓度的增加先增大后减小,当氧化钆浓度为8%左右时,扩散系数达到最大.

英文摘要：

In order to investigate the structural property and working principles of a gadolinia-doped ceria（GDC）,a micro atomic model of the GDC was built based on Newton＇s second law,and molecular dynamics simulation was employed to study the GDC with different typical potentials.In the whole process,with the rise of doping concentration,the lattice constant of the GDC and nearest distance of O2——O2-became increasingly larger,while the Ce4＋-O2-and Gd3＋-O2-nearest distance became increasingly shorter;in addition,the crystal structures derived from the four commonly used potential functions were not distinctly different.At working temperature,with doping concentration increasing,the diffusion coefficient of O2-increased at the beginning,and when the doping concentration of the GDC reached 8%,the diffusion coefficient reached the maximum before decreasing.