Gd_2O_3掺杂ZrO_2固体电解质材料的局域结构分析  

Local Structure Analysis of Gd_2O_3 Doped ZrO_2 Solid Electrolytes

作　　者：谢笑虎[1] 孙加林[1] 宋文[1] 林婷[2] 

机构地区：[1]北京科技大学无机非金属材料系,北京100083 [2]西安建筑科技大学华清学院,西安710043

出　　处：《硅酸盐学报》2011年第8期1312-1316,共5页Journal of The Chinese Ceramic Society

基　　金：国家"863"计划(2009AA032503)资助项目

摘　　要：采用分子动力学模拟和X射线衍射研究了Gd2O3掺杂ZrO2固体电解质材料的结构,计算并分析了Gd2O3掺杂量对体系局域结构和配位数的影响。结果表明:当Gd2O3掺杂量超过8%(摩尔分数,下同)时,在1 000℃ZrO2的立方结构能够稳定。利用离子对的径向分布函数在原子层面上分析了Gd2O3对氧化锆立方萤石结构的稳定机理。此外,配位数计算结果表明:在体系中氧空位优先分布在Zr4+的最近邻位置,随体系中空位数量的增加,Zr4+的配位数呈下降趋势,而Gd3+的配位数则在Gd2O3掺杂量为10%时取得最大值。Molecular dynamic simulation and X-ray diffraction was used to investigate the structure of Gd2O3 doped ZrO2 solid elec-trolytes.Effect of Gd2O3 dopant on the local structure and coordination numbers was analyzed.Simulated results show that the cubic crystal of ZrO2 can be stabilized at 1 000 ℃ when Gd2O3 dopant is 〉8%（in mole,the same below）.The stabilized mechanism of fluorite structure was analyzed at an atomic level by the pair radial distribution function.Calculated results on the coordination num-ber of cation reveal that the distribution of oxygen vacancy is prefer to be located to the nearest neighbor position to Zr^4＋.The coor-dination number for Zr^4＋ decreased with increasing the vacancy content in the system,and the coordination number for Gd^3＋ could have a highest value at Gd2O3 dopant of 10%.

关 键 词：分子动力学模拟 局域结构 固体电解质 配位数 稳定机理 

分 类 号：TM911.47[电气工程—电力电子与电力传动]