The effect of yttrium dopant on the proton conduction pathways of BaZrO3, a cubic perovskite

Journal of Chemical Physics

Volumn 132, Issue 21, 2010, Pages

  Gomez, Maria A ^a   Chunduru, Mythili ^a   Chigweshe, Lorencia ^a   Foster, Leigh ^b   Fensin, S J ^c   Fletcher, Katharyn M ^d   Fernandez, Laura E ^e  

^a MOUNT HOLYOKE COLLEGE   (United States)

^b USA   (United States)

^c University of California Davis   (United States)

^d UNIVERSITY OF HAMBURG   (Germany)

^e PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COLOR CODING; CUBIC PEROVSKITE; CUBIC PHASE; GRAPH EDGES; KINETIC MONTE CARLO; LONG RANGE; NORMAL MODES; OCTAHEDRAL DISTORTION; PROTON BINDING SITES; PROTON CONDUCTION; RATE-LIMITING STEPS; TRANSITION STATE; TRANSITION STATE THEORIES;

BARIUM COMPOUNDS; BINDING ENERGY; BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); GRAPH THEORY; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OXIDE MINERALS; PEROVSKITE; PROTONS; RATE CONSTANTS; YTTRIUM; ZIRCONIUM;

BINDING SITES;

EID: 77953605359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3447377     Document Type: Article

References (29)

1. K. D. Kreuer, Annu. Rev. Mater. Res. ARMRCU 1531-7331 33, 333 (2003). 10.1146/annurev.matsci.33.022802.091825
2. M. A. Gomez, M. A. Griffin, S. Jindal, K. D. Rule, and V. R. Cooper, J. Chem. Phys. JCPSA6 0021-9606 123, 094703 (2005). 10.1063/1.2035099 (Pubitemid 41334772)
3. M. A. Gomez, S. Jindal, K. M. Fletcher, L. Foster, A. D. A. Addo, D. Valentin, C. Ghenoiu, and A. Hamilton, J. Chem. Phys. JCPSA6 0021-9606 126, 194701 (2007). 10.1063/1.2735592 (Pubitemid 46794139)
4. M. E. Björketun, P. G. Sundell, G. Wahnström, and D. Engberg, Solid State Ionics SSIOD3 0167-2738 176, 3035 (2005). 10.1016/j.ssi.2005.09.044 (Pubitemid 41781939)
5. M. E. Björketun, P. G. Sundell, and G. Wahnström, Phys. Rev. B PRBMDO 0163-1829 76, 054307 (2007). 10.1103/PhysRevB.76.054307
6. B. Merinov and W. Goddard III, J. Chem. Phys. JCPSA6 0021-9606 130, 194707 (2009). 10.1063/1.3122984
7. A. C. T. van Duin, B. V. Merinov, S. S. Han, C. O. Dorso, and W. A. Goddard III, J. Phys. Chem. A JPCAFH 1089-5639 112, 11414 (2008). 10.1021/jp801082q
8. A. F. Voter, in Radiation Effects in Solids, edited by, K. E. Sickafus, and, E. A. Kotomin, (Springer, Dordrecht, 2005).
9. A. Bilić and J. D. Gale, Phys. Rev. B PRBMDO 0163-1829 79, 174107 (2009). 10.1103/PhysRevB.79.174107
10. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 32, 751 (1976). 10.1107/S0567739476001551
11. R. B. Cervera, Y. Oyama, S. Miyoshi, K. Kobayashi, T. Yagi, and S. Yamaguchi, Solid State Ionics SSIOD3 0167-2738 179, 236 (2008). 10.1016/j.ssi.2008.01.082
12. G. Kresse, Ph.D. thesis, Technische Universität at Wien, 1993.
13. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 47, 558 (1993). 10.1103/PhysRevB.47.558
14. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
15. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
16. G. Kresse and J. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
17. The labels on these PAW method files within the VASP library are Ba-sv, Zr-sv, Y-sv, O, and H.
18. A. M. Glazer, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 28, 3384 (1972). 10.1107/S0567740872007976
19. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. JCPSA6 0021-9606 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
20. See: http://theory.cm.utexas.edu/vtsttools/dynmat/.
21. J. Scott, T. Ideker, R. M. Karp, and R. Sharan, Lect. Notes Comput. Sci. LNCSD9 0302-9743 3500, 1 (2005).
22. 1 which is just the sum of the Boltzmann distribution over all states or 1.
23. U. Engberg, Y. Li, and G. Wahnström, J. Phys.: Condens. Matter JCOMEL 0953-8984 5, 5543 (1993). 10.1088/0953-8984/5/31/017
24. M. Karlsson, P. Fouquet, I. Ahmed, and M. Maccarini, J. Phys. Chem. JPCHAX 0022-3654 114, 3292 (2010).
25. W. Münch, K. D. Kreuer, G. Seifert, and J. Maier, Solid State Ionics SSIOD3 0167-2738 136-137, 183 (2000). 10.1016/S0167-2738(00)00304-0 (Pubitemid 32029527)
26. K. D. Kreuer, S. Adams, W. Munch, A. Fuchs, U. Klock, and J. Maier, Solid State Ionics SSIOD3 0167-2738 145, 295 (2001). 10.1016/S0167-2738(01)00953-5 (Pubitemid 33005913)
27. H. G. Bohn and T. Schober, J. Am. Ceram. Soc. JACTAW 0002-7820 83, 768 (2000).
28. V. Barone, L. Orlandini, and C. Adamo, Chem. Phys. Lett. CHPLBC 0009-2614 231, 295 (1994). 10.1016/0009-2614(94)01238-5
29. Q. Zhang and G. Wahnström, M. E. Björketun, S. Gao, and E. Wang, Phys. Rev. Lett. PRLTAO 0031-9007 101, 215902 (2008). 10.1103/PhysRevLett. 101.215902