Atomistic simulations of grain boundary segregation in nanocrystalline yttria-stabilized zirconia and gadolinia-doped ceria solid oxide electrolytes

Acta Materialia

Volumn 61, Issue 10, 2013, Pages 3872-3887

  Lee, Hark B ^a   Prinz, Friedrich B ^a   Cai, Wei ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

Grain boundary; Molecular dynamics; Monte Carlo; Nanocrystalline; Segregation

Indexed keywords

EQUILIBRIUM DISTRIBUTIONS; EQUILIBRIUM SEGREGATION; EXPERIMENTAL OBSERVATION; GRAIN BOUNDARY SEGREGATION; MONTE CARLO; NANOCRYSTALLINES; SOLID OXIDE ELECTROLYTES; VACANCY FORMATION ENERGIES;

DOPING (ADDITIVES); GRAIN BOUNDARIES; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OXYGEN VACANCIES; SOLID ELECTROLYTES; YTTRIA STABILIZED ZIRCONIA; YTTRIUM ALLOYS; ZIRCONIA;

SEGREGATION (METALLOGRAPHY);

EID: 84876946928     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2013.03.027     Document Type: Article

References (77)

1. A. Tschope, E. Sommer, and R. Birringer Solid State Ionics 139 2001 255
2. X.-D. Zhou, W. Huebner, I. Kosacki, and H.U.J. Anderson Am Ceram Soc 85 2002 1757
3. E. Ruiz-Trejo, J. Santoyo-Salazar, R. Vilchis-Morales, A. Benitez-Rico, F. Gomez-Garcia, and C. Flores-Morales Solid State Chem 180 2007 3093
4. S. Boulfrad, E. Djurado, and L. Dessemond Fuel Cells 8 2008 313
5. I. Kosacki, T. Suzuki, V. Petrovsky, and H.U. Anderson Solid State Ionics 136 2000 1225
6. T. Suzuki, I. Kosacki, and H.U.J. Anderson Am Ceram Soc 84 2001 2007
7. T. Suzuki, I. Kosacki, and H.U. Anderson Solid State Ionics 151 2002 111
8. T. Suzuki, I. Kosacki, and H.U.J. Anderson Am Ceram Soc 85 2002 1492
9. P. Knauth Solid State Ionics 177 2006 2495
10. G. Knoner, K. Reimann, R. Rower, U. Sodervall, and H.-E. Schaefer PNAS 100 2003 3870
11. M. Putkonen, T. Sajavaara, J. Niinisto, L.S. Johanssonc, and L.J. Niinisto Mater Chem 12 2002 442
12. J.H. Shim, C.-C. Chao, H. Huang, and F.B. Prinz Chem Mater 19 2007 3850
13. H. Huang, J.H. Shim, C.-C. Chao, R. Pornprasertsuk, M. Sugawara, and T.M. Gur Electrochem Soc 156 2009 B392
14. T. Nakagawa, I. Sakaguchi, N. Shibata, K. Matsunaga, T. Yamamoto, and H. Haneda Mater Sci 40 2005 3185
15. A.J.A. Winnubst, P.J.M. Kroot, and A.J.J. Burggraaf Phys Chem Solids 44 1983 955
16. T.G. Nieh, D.L. Yaney, and J. Wadsworth Scr Metall 23 1989 2007
17. S.-L. Hwang, and I.-W.J. Chen Am Ceram Soc 73 1990 3269
18. M.M.R. Boutz, A.J.A. Winnubst, and A.J.J. Burggraaf Eur Ceram Soc 13 1994 89
19. J.A. Allemann, B. Michel, H.-B. Marki, L.J. Gauckler, and E.M.J. Moser Eur Ceram Soc 15 1995 951
20. M. Aoki, Y.-M. Chiang, I. Kosacki, J.-R. Lee, H. Tuller, and Y.J. Liu Am Ceram Soc 79 1996 1169
21. T. Sakuma, Y. Ikuhara, Y. Takigawa, and P. Thavorniti Mater Sci Eng A234 1997 226
22. H. Ogawa, A. Yasuda, N. Shibata, Y. Ikuhara, and T. Sakuma Philos Mag Lett 77 1998 199
23. S. Stemmer, J. Vleugels, and O.J. Van Der Biest Eur Ceram Soc 18 1998 156
24. N. Shibata, F. Oba, T. Yamamoto, Y. Ikuhara, and T. Sakuma Philos Mag Lett 82 2002 393
25. Y. Lei, Y. Ito, and N.D.J. Browning Am Ceram Soc 85 2002 2359
26. N. Shibata, F. Oba, T. Yamamoto, and Y. Ikuhara Philos Mag 84 2004 2381
27. K. Matsui, N. Ohmichi, M. Ohgai, H. Yoshida, and Y.J. Ikuhara Ceram Soc Jpn 114 2006 230
28. X. Guo Solid State Ionics 81 1995 235
29. X. Guo, and J.J. Maier Electrochem Soc 148 2001 E121
30. X. Guo, W. Sigle, J. Fleig, and J. Maier Solid State Ionics 154-155 2002 555
31. X. Guo, and Z. Zhang Acta Mater 51 2003 2539
32. X. Guo, and Y.J. Ding Electrochem Soc 151 2004 J1
33. X. Guo, and R. Waser Solid State Ionics 173 2004 63
34. X. Guo, S. Mi, and R.J. Waser Electrochem Soc 8 2005 J1
35. F. Shimojo, T. Okabe, F. Tachibana, M. Kobayashi, and H.J. Okazaki Phys Soc Jpn 61 1992 2848
36. F. Shimojo, and H.J. Okazaki Phys Soc Jpn 61 1992 4106
37. H. Okazaki, H. Suzuki, and K. Ihata Phys Lett A 188 1994 291
38. H. Okazaki, H. Suzuki, and K.J. Ihata Phys Soc Jpn 63 1994 3556
39. X. Li, and B.J. Hafskjold Phys: Condens Matter 7 1995 1255
40. H.W. Brinkman, W.J. Briels, and H. Verweij Chem Phys Lett 247 1995 386
41. C.A.J. Fisher, and H. Matsubara Solid State Ionics 113 1998 311
42. M.S. Khan, M.S. Islam, and D.R.J. Bates Mater Chem 8 1998 2299
43. C.A.J. Fisher, and H.J. Matsubara Eur Ceram Soc 19 1999 703
44. C.A.J. Fisher, and H. Matsubara Comput Mater Sci 14 1999 177
45. Y. Yamamura, S. Kawasaki, and H. Sakai Solid State Ionics 126 1999 181
46. M.O. Zacate, L. Minervini, D.J. Bradfield, R.W. Grimes, and K.E. Sickafus Solid State Ionics 128 2000 243
47. P.K. Schelling, S.R. Phillpot, and D.J. Wolf Am Ceram Soc 84 2001 1609
48. T. Pramananda Perumal, V. Sridhar, K.P.N. Murthy, K.S. Easwarakumar, and S. Ramasamy Physica A 309 2002 35
49. Y.W. Tang, Q. Zhang, and K. Chan Chem Phys Lett 385 2004 202
50. R. Devanathan, S. Thevuthasan, and J.D. Gale Phys Chem Chem Phys 11 2009 5506
51. L. Minervini, M.O. Zacate, and R.W. Grimes Solid State Ionics 116 1999 339
52. H. Inaba, R. Sagawa, H. Hayashi, and K. Kawamura Solid State Ionics 122 1999 95
53. H. Hayashi, R. Sagawa, H. Inaba, and K. Kawamura Solid State Ionics 131 2000 281
54. H. Hayashi, M. Kanoh, C.J. Quan, H. Inaba, S. Wang, and M. Dokiya Solid State Ionics 132 2000 227
55. H.-S. Kim, and E.-T.J. Kang Kor Ceram Soc 38 2001 698
56. Z. Mao, S.B. Sinnott, and E.C.J. Dickey Am Ceram Soc 85 2002 1594600
57. T. Oyama, M. Yoshiya, H. Matsubara, and K. Matsunaga Phys Rev B 71 2005 224105
58. M. Yoshiya, and T.J. Oyama Mater Sci 46 2011 4176
59. H.B. Lee, F.B. Prinz, and W. Cai Acta Mater 58 2010 2197
60. G.V. Lewis, and C.R.A.J. Catlow Phys C: Solid State Phys 18 1985 1149
61. A. Dwivedi, and A.N. Cormack Philos Mag A 61 1990 1
62. N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, and E. Teller J Chem Phys 21 6 1953 1087
63. B. Bollmann Crystal defects and crystalline interfaces 1970 Springer-Verlag Berlin
64. S. Nose Mol Phys 52 1984 255
65. S.J. Nose Chem Phys 81 1984 511
66. W.G. Hoover Phys Rev A 31 1985 1695
67. M. Parrinello, and A.J. Rahman Appl Phys 52 1981 7182
68. E.C. Dickey, X. Fan, and S.J.J. Pennycook Am Ceram Soc 84 2001 1361
69. A.E. Hughes, and B.A.J. Sexton Mater Sci 24 1989 1057
70. G.S.A.M. Theunissen, A.J.A. Winnubst, and A.J.J. Burggraaf Mater Sci Lett 8 1989 55
71. G.S.A.M. Theunissen, A.J.A. Winnubst, and A.J.J. Burggraaf Mater Sci 27 1992 5057
72. A.E. Hughes, and S.P.S. Badwal Solid State Ionics 1990 312 341
73. Hughes AE. PhD dissertation, Royal Melbourne Institute of Technology, 1991.
74. A.E. Hughes, and S.P.S. Badwal Solid State Ionics 46 1991 265
75. S.W. DeLeeuw, J.W. Perram, and E.R. Smith Proc Roy Soc Lond Ser A 373 1980 27
76. T. Darden, D.M. York, and L.G.J. Pedersen Chem Phys 98 1993 10089
77. U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, and L.G.J. Pedersen Chem Phys 103 1995 8577