Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2

Materials Chemistry and Physics

Volumn 103, Issue 1, 2007, Pages 28-34

  Chen, Shougang ^a   Wang, Daoping ^a   Yu, Meiyan ^a   Hu, Baoge ^a   Wang, Xin ^a   Liu, Yingcai ^a   Yin, Yansheng ^a  

^a OCEAN UNIVERSITY OF CHINA   (China)

Author keywords

Computer simulation; DFT; Dopant; Mulliken charge; Zirconia

Indexed keywords

CHARGE DENSITY; COMPUTER SIMULATION; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; NEGATIVE IONS; ZIRCONIA;

COMPLEX MATERIALS; COULOMB REPULSIVE FORCES; MULLIKEN CHARGE; OXYGEN IONS;

DOPING (ADDITIVES);

EID: 34247401803     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2006.12.003     Document Type: Article

References (64)

1. Garvie R.C., Hannink R.H., and Pascoe R.T. Nature 258 (1975) 703
2. Mamak M., Coombs N., and Ozin G. J. Am. Chem. Soc. 122 (2000) 8932
3. Verveij H. Adv. Mater. 10 (1998) 1483
4. Chen S.G., Yin Y.S., Zhou C.H., and Zhao T.G. Bull. Chin. Ceram. Soc. 23 (2004) 73-76
5. van Berkel F.P.F., van Heuveln F.H., and Huijsmans J.P.P. Solid State Ionics 72 (1994) 240
6. Etsell T.H., and Flengas S.N. Chem. Rev. 70 (1970) 339
7. Goff J.P., Hayes W., Hull S., Hutchings M.T., and Clausen K.N. Phys. Rev. B 59 (1999) 14202
8. Grain C.F. J. Am. Ceram. Soc. 50 (1967) 288
9. Li P., Chen I.-W., and Hahn J.E. J. Am. Ceram. Soc. 77 (1994) 1281
10. Djurado E., Bouvier P., and Lucazeau G. J. Solid State Chem. 149 (2000) 399-407
11. Baldinozzi G., Simeone D., Gosset D., and Dutheil M. Phys. Rev. Lett. 90 (2003) 216103
12. Chen S.G., Yin Y.S., and Wang D.P. J. Mol. Struct. 690 (2004) 181
13. Li P., Chen I.-W., and Hahn J.E. J. Am. Ceram. Soc. 77 (1994) 118
14. Hillert M. J. Am. Ceram. Soc. 74 (1991) 2005
15. Steele D., and Fender B.E.F. J. Phys. C 7 (1974) 1
16. Boulc'h F., and Djurado E. Solid State Ionics 157 (2003) 335-340
17. Zacate M.O., Minervini L., Bradfield D.J., Grimes R.W., and Sickafus K.E. Solid State Ionics 128 (2000) 243
18. Zhang Y.W., Yang Y., Jin S., Liao C.S., and Yan C.H. J. Mater. Chem. 11 (2001) 2067
19. Bogicevic A., Wolverton C., Crosbie G.M., and Stechel E.B. Phys. Rev. B 64 (2001) 014106
20. Khan M.S., Islam M.S., and Bates D.R. J. Mater. Chem. 8 (1998) 2299
21. Stefanovich E.V., Shluger A.L., and Catlow C.R.A. Phys. Rev. B 49 (1994) 11560
22. Kul'kova S.E., and Muryzhnikova O.N. Physica B 192 (1993) 284
23. Li P., Chen I.-W., and Hahn J.E. Phys. Rev. B 48 (1993) 10063
24. Li P., Chen I.-W., and Hahn J.E. Phys. Rev. B 48 (1993) 10074
25. Li P., Chen I.-W., and Hahn J.E. J. Am. Ceram. Soc. 77 (1994) 118
26. Lerch M. J. Am. Ceram. Soc. 79 (1996) 2641
27. Lerch M., Krumeich F., and Hock R. Solid State Ionics 95 (1997) 87
28. Cheng Y., and Thompson D.P. J. Am. Ceram. Soc. 76 (1993) 683
29. Sharma R., Naedele D., and Schweda E. Chem. Mater. 13 (2001) 4014-4018
30. Wang D.N., Liang K.M., and WanLiang J.L. J. Chin. Ceram. Soc. 26 (1998) 230
31. Wang D.N., and Liang K.M. J. Mater. Sci. Lett. 17 (1998) 343
32. Laidani N., Micheli V., and Anderle M. Thin Solid Films 382 (2001) 23
33. Tani E., Yoshimura M., and Sömiya S. J. Am. Ceram. Soc. 66 (1994) 506-510
34. Chiba R., Yoshimura F., Yamaki J., Ishii T., Yonezawa T., and Endou K. Solid State Ionics 104 (1997) 259-266
35. Khan M.S., Islam M.S., and Bates D.R. J. Mater. Chem. 8 (1998) 2299
36. Balducci G., Islam M.S., Kašpar J., Fornasiero P., and Graziani M. Chem. Mater. 12 (2000) 677
37. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian Inc., Pittsburgh, PA, 1998.
38. Becke A.D. J. Chem. Phys. 98 (1993) 5648
39. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
40. Wadt W.R., and Hay P.J. J. Chem. Phys. 82 (1985) 284
41. Stevens W.J., Basch H., and Krauss M. J. Chem. Phys. 81 (1984) 6026
42. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
43. Dai B.Q., and Zhang G.L. Mater. Chem. Phys. 77 (2002) 318-320
44. Dimitrova Y. J. Mol. Struct. (Theochem.) 455 (1998) 9-21
45. Chen S.G., Yin Y.S., and Wang D.P. J. Am. Ceram. Soc. 88 (2005) 1041-1045
46. Chen S.G., Yin Y.S., Wang D.P., Liu Y.C., and Wang X. J. Crystal Growth 282 (2005) 498-505
47. Dean J.A. Lange's Handbook of Chemistry. 14th ed. (1992), McGraw-Hill Inc., New York (Chapters 4 and 15)
48. Yoshimura M. Phase Stability of Zirconia. Am. Ceram. Soc. Bull. 67 (1988) 1950
49. Adachi G.Y., Imanaka N., and Tamura S.J. Chem. Rev. 102 (2002) 2405
50. Yamamura Y., Kawasaki S.J., and Sakai H. Solid State Ionics 126 (1999) 181
51. Nakajima A., and Ishigame M. Solid State Ionics 146 (2002) 133
52. Nachimuthu P., Thevuthasan S., Adams E.M., Weber W.J., Begg B.D., Mun B.S., Shuh D.K., Lindle D.W., Gullikson E.M., and Perera R.C.C. J. Phys. Chem. B 109 (2005) 1337-1339
53. Hess N.J., Begg B.D., Conradson S.D., McCready D.E., Gassman P.L., and Weber W.J. J. Phys. Chem. B 106 (2002) 4663-4677
54. Nakamura A., Otobe H., Wang J., and Taked M. J. Phys. Chem. Solids 66 (2005) 356-363
55. Wuensch B.J., Eberman K.W., Heremans C., Ku E.M., Onnerud P., Yeo E.M.E., Haile S.M., Stalick J.K., and Jorgensen J.D. Solid State Ionics 129 (2000) 111-133
56. Moriga T., Yoshiasa A., Kanamaru F., Koto K., Yoshimura M., and Somiya S. Solid State Ionics 31 (1989) 319
57. Butler V., Catlow C.R.A., Fender B.E.F., and Harding J.H. Solid State Ionics 8 (1983) 109
58. Li P., Chen I.-W., Penner-Hahn J.E., and Tien T. J. Am. Ceram. Soc. 74 (1991) 958
59. Ray J.C., Saha C.R., and Pramanik P. Mater. Lett. 57 (2003) 2140
60. Dwived A., and Cormack A.N. Philos. Mag. 61 (1990) 1
61. Li P., and Chen I.-W. J. Am. Ceram. Soc. 77 (1994) 1289
62. Collongues R., Gilles J.C., Lejus A.M., Perez M., Jorba Y., and Mich D. Mater. Res. Bull. 2 (1967) 837-848
63. Strickler D.W., and Carlson W.G. J. Am. Ceram. Soc. 48 (1965) 286
64. Bamba N., Choa Y.H., Sekino T., and Niihara K. Solid State Ionics 111 (1998) 171