Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design

Journal of Solid State Chemistry

Volumn 184, Issue 4, 2011, Pages 811-817

  Dholabhai, Pratik P ^a   Anwar, Shahriar ^a   Adams, James B ^a   Crozier, Peter ^a   Sharma, Renu ^b  

^a Arizona State University   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

DFTU; Ionic conductivity; Kinetic lattice Monte Carlo; Oxygen vacancy diffusion; Pr doped ceria

Indexed keywords

DFTU; DOPANT CONCENTRATIONS; EFFECTIVE ACTIVATION ENERGY; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FUNDAMENTAL TOOLS; KINETIC LATTICE MONTE CARLO; MATERIALS DESIGN; MIGRATION PATHWAY; OXYGEN VACANCY DIFFUSION; OXYGEN VACANCY MIGRATION; PR-DOPED CERIA; PRASEODYMIUM-DOPED CERIA; REPULSIVE INTERACTIONS; TRAFFIC JAMS; VACANCY CONCENTRATION; VACANCY DIFFUSION; VACANCY MIGRATION;

ACTIVATION ENERGY; CALCULATIONS; CERIUM COMPOUNDS; CONCENTRATION (PROCESS); DIFFUSION; IONIC CONDUCTIVITY; MONTE CARLO METHODS; OXYGEN; PRASEODYMIUM; SEMICONDUCTOR DOPING; TRAFFIC CONGESTION; VACANCIES;

OXYGEN VACANCIES;

EID: 79953665351     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.02.004     Document Type: Article

References (29)

1. A. Trovarelli, Catalytic Science Series 2, Catalysis by Ceria and Related Materials, 15, 2002.
2. S. Sharma, S. Hilaire, J.M. Vohs, R.J. Gorte, and H.W. Jen J. Catal. 190 2000 199
3. H.L. Tuller J. Phys. Chem. Solids 55 1994 1393
4. H. Inaba, and H. Tagawa Solid State Ionics 83 1996 1
5. M. Mogensen, N.M. Sammes, and G.A. Tompsett Solid State Ionics 129 2000 63
6. B.C.H. Steele, and A. Heinzel Nature 404 2001 345
7. P.P. Dholabhai, J.B. Adams, P. Crozier, and R. Sharma J. Chem. Phys. 132 2010 094104
8. R. Pornprasertsuk, P. Ramanarayanan, C.B. Musgrave, and F.B. Prinz J. Appl. Phys. 98 2005 103513
9. R. Pornprasertsuk, T. Holme, and F.B. Prinz J Electron. Soc. 156 2009 B1406
10. R. Krishnamurthy, Y.G. Yoon, D.J. Srolovitz, and R. Car J. Am. Ceram. Soc. 87 2004 1821
11. A.D. Murray, G.E. Murch, and C.R.A. Catlow Solid State Ionics 18 1986 196
12. S.B. Adler, J.W. Smith, and J.A. Reimer J. Chem. Phys. 98 1993 7613
13. S.B. Adler, J.W. Smith, and J. Chem. Soc. Farad. Trans. 89 1993 3123
14. M. Meyer, N. Nicoloso, and V. Jaenisch Phys. Rev. B 56 1997 5961
15. D. Efremov, L. Pinaeva, V. Sadykov, and C. Mirodatos Solid State Ionics 179 2008 847
16. A. Walle, and D.E. Ellis Phys. Rev. Lett. 98 2007 266101
17. S. Hull, S.T. Norberg, I. Ahmed, S.G. Eriksson, D. Marrocchelli, and P.A. Madden J. Solid State Chem. 182 2009 2815
18. H. Hayashi, R. Sagawa, H. Inaba, and K. Kawamura Solid State Ionics 131 2000 281
19. H. Inaba, R. Sagawa, H. Hayashi, and K. Kawamura Solid State Ionics 122 1999 95
20. N. Metropolis, and S. Ulam J. Am. Stat. Assoc 44 1949 335
21. F. El-Mellouhi, N. Mousseau, and P. Ordejon Phys. Rev. B 70 2004 205202
22. J.B. Adams, Z. Wang, and Y. Lia Thin Solid Films 365 2000 201
23. G.H. Vineyard J. Phys. Chem. Solids 3 1957 121
24. D.A. Andersson, S.I. Simak, N.V. Skorodumova, I.A. Abrikosov, and B. Johansson Proc. Natl. Acad. Sci. USA 103 2006 3518
25. P. Shuk, and M. Greenblatt Solid State Ionics 116 1999 217
26. M. Nauer, Ch. Fticos, and B.C.H. Steele J. Eur. Ceram. Soc. 14 1994 493
27. M.J. Chen, S. Cheng, F.Y. Wang, J.F. Lee, and Y.L. Tai Electron. Soc. Trans 7 2007 2245
28. H. Inaba, and K. Naito J. Solid State Chem. 50 1983 100
29. W. Huang, P. Shuk, and M. Greenblatt Chem. Mater. 9 1997 2240