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

页码：28 / 36

页数：9

共 83 条

[1] Optimization of ionic conductivity in doped ceria [J].

Andersson, DA ;

Simak, SI ;

Skorodumova, NV ;

Abrikosov, IA ;

Johansson, B .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2006, 103 (10) :3518-3521

[2] Chemically-induced stresses in ceramic oxygen ion-conducting membranes [J].

Atkinson, A ;

Ramos, TMGM .

SOLID STATE IONICS, 2000, 129 (1-4) :259-269

[3] Nanoscale effects on ion conductance of layer-by-layer structures of gadolinia-doped ceria and zirconia [J].

Azad, S ;

Marina, OA ;

Wang, CM ;

Saraf, L ;

Shutthanandan, V ;

McCready, DE ;

El-Azab, A ;

Jaffe, JE ;

Engelhard, MH ;

Peden, CHF ;

Thevuthasan, S .

APPLIED PHYSICS LETTERS, 2005, 86 (13) :1-3

[4] AC-IMPEDANCE STUDIES OF RARE-EARTH-OXIDE DOPED CERIA [J].

BALAZS, GB ;

GLASS, RS .

SOLID STATE IONICS, 1995, 76 (1-2) :155-162

[5] Reducing the chemical expansion coefficient in ceria by addition of zirconia [J].

Bishop, S. R. ;

Marrocchelli, D. ;

Fang, W. ;

Amezawa, K. ;

Yashiro, K. ;

Watson, G. W. .

ENERGY & ENVIRONMENTAL SCIENCE, 2013, 6 (04) :1142-1146

[6] Nature and strength of defect interactions in cubic stabilized zirconia [J].

Bogicevic, A ;

Wolverton, C .

PHYSICAL REVIEW B, 2003, 67 (02)

[7] Defect ordering in aliovalently doped cubic zirconia from first principles [J].

Bogicevic, A ;

Wolverton, C ;

Crosbie, GM ;

Stechel, EB .

PHYSICAL REVIEW B, 2001, 64 (01)

[8]

BURBANO M, UNPUB

[9] Oxygen Vacancy Ordering and the Conductivity Maximum in Y2O3-Doped CeO2 [J].

Burbano, Mario ;

Norberg, Stefan T. ;

Hull, Stephen ;

Eriksson, Sten G. ;

Marrocchelli, Dario ;

Madden, Paul A. ;

Watson, Graeme W. .

CHEMISTRY OF MATERIALS, 2012, 24 (01) :222-229

[10] A dipole polarizable potential for reduced and doped CeO2 obtained from first principles [J].

Burbano, Mario ;

Marrocchelli, Dario ;

Yildiz, Bilge ;

Tuller, Harry L. ;

Norberg, Stefan T. ;

Hull, Stephen ;

Madden, Paul A. ;

Watson, Graeme W. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (25)

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