Strain effects on the ionic conductivity of Y-doped ceria: A simulation study

被引：32
|
作者：
Burbano, Mario [1 ,2 ]
Marrocchelli, Dario [1 ,2 ,3 ,4 ]
Watson, Graeme W. [1 ,2 ]
机构：
[1] Trinity Coll Dublin, Sch Chem, Dublin 2, Ireland
[2] Trinity Coll Dublin, CRANN, Dublin 2, Ireland
[3] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
[4] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA
来源：
JOURNAL OF ELECTROCERAMICS | 2014年 / 32卷 / 01期
基金：
爱尔兰科学基金会;
关键词：
SOFC; Ceria; Strain; MD; YTTRIA-STABILIZED ZIRCONIA; DEFECT INTERACTIONS; CHEMICAL EXPANSION; TRANSPORT; TEMPERATURE; FILMS; 1ST-PRINCIPLES; ELECTROLYTES; INTERFACES; CEO2(111);
D O I：
10.1007/s10832-013-9868-y
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
In this paper we report a computational study of the effects of strain on the conductivity of Y-doped ceria (YDC). This material was chosen as it is of technological interest in the field of Solid Oxide Fuel Cells (SOFCs). The simulations were performed under realistic operational temperatures and strain (oee-) levels. For bulk and thin film YDC, the results show that tensile strain leads to conductivity enhancements of up to 3.5 x and 1.44 x , respectively. The magnitude of these enhancements is in agreement with recent experimental and computational evidence. In addition, the methods presented herein allowed us to identify enhanced ionic conductivity in the surface regions of YDC slabs and its anisotropic character.
引用
收藏
页码：28 / 36
页数：9
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