Ab initio and empirical defect modeling of LaMnO3±δ for solid oxide fuel cell cathodes

Physical Chemistry Chemical Physics

Volumn 14, Issue 1, 2012, Pages 290-302

  Lee, Yueh Lin ^a   Morgan, Dane ^a,b  

^a Materials Science Program   (United States)

^b Department of Materials Science and Engineering ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 82955194697     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c1cp22380a     Document Type: Article

References (57)

1. S. C. Singhal, High-temperature Solid Oxide Fuel Cells: Fundamentals, Design and Applications, Elsevier Science, 2004
2. S. B. Adler Chem. Rev. 2004 104 4791 4843
3. S. McIntosh J. F. Vente W. G. Haije D. H. A. Blank H. J. M. Bouwmeester Solid State Ionics 2006 177 1737 1742
4. J. A. Kilner R. A. De Souza I. C. Fullarton Solid State Ionics 1996 86-88 703 709
5. R. A. De Souza J. A. Kilner Solid State Ionics 1999 126 153 161
6. R. Merkle J. Maier H. J. M. Bouwmeester Angew. Chem., Int. Ed. 2004 43 5069 5073
7. S. B. Adler J. A. Lane B. C. H. Steele J. Electrochem. Soc. 1996 143 3554 3564
8. J. H. Kuo H. U. Anderson D. M. Sparlin J. Solid State Chem. 1989 83 52 60
9. J. A. M. Vanroosmalen E. H. P. Cordfunke J. Solid State Chem. 1991 93 212 219
10. J. A. M. Vanroosmalen E. H. P. Cordfunke J. Solid State Chem. 1994 110 113 117
11. J. Nowotny M. Rekas J. Am. Ceram. Soc. 1998 81 67 80
12. F. W. Poulsen Solid State Ionics 2000 129 145 162
13. J. Mizusaki N. Mori H. Takai Y. Yonemura H. Minamiue H. Tagawa M. Dokiya H. Inaba K. Naraya T. Sasamoto T. Hashimoto Solid State Ionics 2000 129 163 177
14. K. Nakamura J. Solid State Chem. 2003 173 299 308
15. D. S. Mebane Y. J. Liu M. L. Liu Solid State Ionics 2008 178 1950 1957
16. A. Y. Zuev D. S. Tsvetkov Solid State Ionics 2010 181 557 563
17. L. Malavasi C. Ritter M. Cristina Mozzati C. Tealdi M. Saiful Islam C. Bruno Azzoni G. Flor J. Solid State Chem. 2005 178 2042 2049
18. J. A. M. Vanroosmalen E. H. P. Cordfunke R. B. Helmholdt H. W. Zandbergen J. Solid State Chem. 1994 110 100 105
19. J. F. Mitchell D. N. Argyriou C. D. Potter D. G. Hinks J. D. Jorgensen S. D. Bader Phys. Rev. B: Condens. Matter 1996 54 6172 6183
20. H. L. Lukas, S. G. Fries and B. Sundman, Computational Thermodynamics: The Calphad Method, Cambridge University Press, Cambridge, UK, 2007
21. Y. A. Chang and W. A. Oates, Materials Thermodynamics, John Wiley & Sons Inc., Hoboken, New Jersey, USA, 2009
22. NIST, in NIST Standard Reference Database No. 69, ed., P. J. Linstrom, and, W. G. Mallard, National Institute of Standards and Technology, Gaithersburg, MD, 2003, http://webbook.nist.gov/chemistry/
23. K. Reuter M. Scheffler Phys. Rev. B: Condens. Matter 2001 65 035406
24. E. A. Kotomin Y. A. Mastrikov E. Heifets J. Maier Phys. Chem. Chem. Phys. 2008 10 4644 4649
25. Y.-L. Lee J. Kleis J. Rossmeisl D. Morgan Phys. Rev. B: Condens. Matter Mater. Phys. 2009 80 224101
26. Y. A. Mastrikov R. Merkle E. Heifets E. A. Kotomin J. Maier J. Phys. Chem. C 2010 114 3017 3027
27. J. Callaway, Quantum Theory of the Solid State, Academic Press, 1974
28. M. N. Iliev M. V. Abrashev H. G. Lee V. N. Popov Y. Y. Sun C. Thomsen R. L. Meng C. W. Chu Phys. Rev. B: Condens. Matter Mater. Phys. 1998 57 2872
29. F. Reif, Fundamentals of Statistical and Thermal Physics (McGraw-Hill Series in Fundamentals of Physics), McGraw-Hill Science/Engineering/Math, 1965
30. G. Kresse J. Hafner Phys. Rev. B: Condens. Matter 1993 47 558
31. G. Kresse J. Furthmuller Phys. Rev. B: Condens. Matter 1996 54 11169 11186
32. P. E. Blochl Phys. Rev. B: Condens. Matter 1994 50 17953 17979
33. G. Kresse D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 1758 1775
34. J. P. Perdew Y. Wang Phys. Rev. B: Condens. Matter 1992 45 13244
35. V. I. Anisimov J. Zaanen O. K. Andersen Phys. Rev. B: Condens. Matter 1991 44 943 954
36. V. I. Anisimov F. Aryasetiawan A. I. Lichtenstein J. Phys.: Condens. Matter 1997 9 767 808
37. L. Wang T. Maxisch G. Ceder Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 195107
38. S. Fritsch A. Navrotsky J. Am. Ceram. Soc. 1996 79 1761 1768
39. E. Heifets J. Ho B. Merinov Phys. Rev. B: Condens. Matter Mater. Phys. 2007 75 155431
40. S. B. Adler J. Am. Ceram. Soc. 2001 84 2117 2119
41. X. Y. Chen J. S. Yu S. B. Adler Chem. Mater. 2005 17 4537 4546
42. M. H. R. Lankhorst H. J. M. Bouwmeester H. Verweij Phys. Rev. Lett. 1996 77 2989 2992
43. M. H. R. Lankhorst H. J. M. Bouwmeester H. Verweij J. Am. Ceram. Soc. 1997 80 2175 2198
44. G. Makov M. C. Payne Phys. Rev. B: Condens. Matter 1995 51 4014 4022
45. C. W. M. Castleton et al. Modell. Simul. Mater. Sci. Eng. 2009 17 084003
46. R. M. Nieminen Modell. Simul. Mater. Sci. Eng. 2009 17 084001
47. J. W. Stevenson M. M. Nasrallah H. U. Anderson D. M. Sparlin J. Solid State Chem. 1993 102 175 184
48. K. Tobe T. Kimura Y. Okimoto Y. Tokura Phys. Rev. B: Condens. Matter 2001 64 184421
49. K. Kamata T. Nakajima T. Hayashi T. Nakamura Mater. Res. Bull. 1978 13 49 54
50. J. H. Kuo H. U. Anderson D. M. Sparlin J. Solid State Chem. 1990 87 55 63
51. R. R. Heikes, in Thermoelectricity: Science and Engineering, ed., Robert R. Heikes, and, Roland W. Ure, Jr., with the collaboration of Stephen J. Angello and others, Interscience Publishers, New York, 1961
52. H. Kamata Y. Yonemura J. Mizusaki H. Tagawa K. Naraya T. Sasamoto J. Phys. Chem. Solids 1995 56 943 950
53. H. Mehrer, Diffusion in Solids, Springer-Verlag, New York, 2007
54. T. Ishigaki S. Yamauchi K. Kishio J. Mizusaki K. Fueki J. Solid State Chem. 1988 73 179 187
55. A. V. Berenov J. L. MacManus-Driscoll J. A. Kilner Solid State Ionics 1999 122 41 49
56. A. Belzner T. M. Gür R. A. Huggins Solid State Ionics 1992 57 327 337
57. J. B. Goodenough J. S. Zhou F. Rivadulla E. Winkler J. Solid State Chem. 2003 175 116 123