Molecular dynamics simulation of the complex dopant effect on the super-ionic conduction and microstructure of zirconia-based solid electrolytes

Separation and Purification Technology

Volumn 73, Issue 1, 2010, Pages 13-19

  Tung, Kuo Lun ^a   Chang, Kai Shiun ^a   Hsiung, Chi Chung ^a   Chiang, Yen Cheng ^a   Li, Yu Ling ^a  

^a CHUNG YUAN CHRISTIAN UNIVERSITY   (Taiwan)

Author keywords

Ionic conductivity; Molecular dynamics; MSD; SOFC; Solid electrolyte

Indexed keywords

COMPLEX DOPANTS; CONCENTRATION OF; CUBIC ZIRCONIA; EXPERIMENTAL DATA; GAIN INSIGHT; ION MOBILITY; MATERIAL DESIGNS; MD SIMULATION; MEAN-SQUARE DISPLACEMENT; MICROSTRUCTURE ANALYSIS; MOLECULAR DYNAMICS SIMULATIONS; MSD; OXYGEN-ION DIFFUSION; RADIAL DISTRIBUTION FUNCTIONS; SIMULATED RESULTS; STRUCTURAL STABILITIES;

DISTRIBUTION FUNCTIONS; DOPING (ADDITIVES); DYNAMICS; IONIC CONDUCTION IN SOLIDS; IONIC CONDUCTIVITY; IONS; MICROSTRUCTURE; MOLECULAR DYNAMICS; OXYGEN; SCANDIUM; SOLID OXIDE FUEL CELLS (SOFC); STABILITY; YTTRIA STABILIZED ZIRCONIA; ZIRCONIA; ZIRCONIUM;

SOLID ELECTROLYTES;

EID: 77953720225     PISSN: 13835866     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.seppur.2009.07.026     Document Type: Conference Paper

References (26)

1. J. Larmine, and A. Dicks Fuel Cell Systems Explained second ed. 2003 John Wiley & Sons Ltd. Chichester
2. 2 electrolyte for the application of intermediate temperature SOFCs Solid State Ion. 176 1-2 2005 33 39
3. Z.G. Lv, P. Yao, R.S. Guo, and F.Y. Dai Study on zirconia solid electrolytes doped by complex additives Mater. Sci. Eng. A 458 1-2 2007 355 360
4. 3 and/or CaO on properties of yttria stabilized zirconia electrolyte doped with multi-elements Mater. Des. 28 4 2007 1399 1403
5. 3+ co-doped ceria-based electrolytes for intermediate temperature solid oxide fuel cells Mater. Res. Bull. 43 4 2008 1046 1054
6. W. Zajac, and J. Molenda Electrical conductivity of doubly doped ceria Solid State Ion. 179 1-6 2008 154 158
7. 89 Solid State Ion. 168 1-2 2004 153 165
8. 2: phase stability and ionic conductivity studies J. Eur. Ceram. Soc. 7 3 1991 197 206
9. 3) Solid State Ion. 109 3-4 1998 167 186
10. 3 additives in Sc stabilized zirconia electrolyte on a stability of crystal phase and electrolyte properties Solid State Ion. 158 3-4 2003 215 223
11. K.L. Tung, and K.T. Lu Effect of tacticity of PMMA on gas transport through membranes: MD and MC simulation studies J. Membr. Sci. 272 1-2 2006 37 49
12. 2 at high temperature Solid State Ion. 128 1-4 2000 183 189
13. M. Kilo, C. Argirusis, G. Borchardt, and R.A. Jackson Oxygen diffusion in yttria stabilised zirconia - experimental results and molecular dynamics calculations Phys. Chem. Chem. Phys. 5 2003 2219
14. R. Devanathan, W.J. Weber, S.C. Singhal, and J.D. Gale Computer simulation of defects and oxygen transport in yttria-stabilized zirconia Solid State Ion. 177 15-16 2006 1251 1258
15. 2 Mater. Chem. Phys. 103 1 2007 28 34
16. H. Ogawa, N. Sawaguchi, and F. Wakai High temperature deformation of ceramics simulated by molecular dynamics Mater. Sci. Forum 243-245 1997 351 356
17. Y. Yamamura, S. Kawasaki, and H. Sakai Molecular dynamics analysis of ionic conduction mechanism in yttria-stabilized zirconia Solid State Ion. 126 1-2 1999 181 189
18. G.E. Murch The haven ratio in fast ionic conductors Solid State Ion. 7 3 1982 177 198
19. X. Li, and B. Hafskjold Molecular dynamics simulations of yttrium-stabilized zirconia J. Phys.: Condens. Matter 7 7 1995 1255 1271
20. C.H. Cheng, S.F. Lee, and C.W. Hong Ionic dynamics of an intermediate-temperature yttria-doped-ceria electrolyte J. Electrochem. Soc. 154 10 2007 158 163
21. T. Pramananda Perumal, V. Sridhar, K.P.N. Murthy, K.S. Easwarakumar, and S. Ramasamy Molecular dynamics simulations of oxygen ion diffusion and superionic conduction in ytterbia-stabilized zirconia Comput. Mater. Sci. 38 4 2007 865 872
22. A. Dwivedi, and A.N. Cormack A computer simulation study of the defect structure of calcia-stabilized zirconia Philos. Mag. A 61 1 1990 1 22
23. G.V. Lewis, and C.R.A. Catlow Potential models for ionic oxides J. Phys. C: Solid State Phys. 18 1985 1149 1161
24. P.D. Manning, J.D. Sirman, R.A. De Souza, and J.A. Kilner The kinetics of oxygen transport in 9.5 mol% single crystal yttria stabilised zirconia Solid State Ion. 100 1997 1 10
25. 89 Solid State Ion. 180 2009 952 955
26. C. Lee, and J. Bae Effect of effective areas on ionic conductivity in dense composite material composed of ionic and electronic conductors for solid oxide fuel cells Solid State Ion. 179 2008 2031 2036