A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia

Surface Science

Volumn 604, Issue 17-18, 2010, Pages 1438-1444

  Mayernick, Adam D ^a   Batzill, Matthias ^b   van Duin, Adri C T ^a   Janik, Michael J ^a  

^a The Pennsylvania State University   (United States)

^b UNIVERSITY OF SOUTH FLORIDA   (United States)

Author keywords

Density functional theory; Monte Carlo; Reactive force field; Simulated annealing; Surface enrichment; Yttria stabilized zirconia

Indexed keywords

FORCE FIELDS; KINETIC BARRIER; LATTICE POSITIONS; MONTE CARLO; MONTE CARLO STUDY; SATURATION VALUES; STEP EDGE; STEP STRUCTURE; STEPPED SURFACES; STRUCTURAL CONFIGURATIONS; SUBSURFACE LAYER; SURFACE ENERGIES; SURFACE ENRICHMENT; SURFACE FORMATION ENERGY; SURFACE SATURATION; SURFACE STEPS;

ANNEALING; DENSITY FUNCTIONAL THEORY; MONTE CARLO METHODS; OXYGEN; OXYGEN VACANCIES; SEGREGATION (METALLOGRAPHY); SIMULATED ANNEALING; SURFACE CHEMISTRY; SURFACE SEGREGATION; SURFACE STRUCTURE; SURFACE TENSION; VACANCIES; YTTRIA STABILIZED ZIRCONIA; YTTRIUM; ZIRCONIA; ZIRCONIUM;

YTTRIUM ALLOYS;

EID: 77953871111     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.05.006     Document Type: Article

References (35)

1. Park J.S., Park C.O., Kim H.J., and Miura N. Solid State Ionics 176 (2005) 1371
2. Itome M., and Nelson A.E. Catal. Lett. 106 (2006) 21
3. Shishkin M., and Ziegler T. J. Phys. Chem. C 112 (2008) 19662
4. Vogler M., Bierberle-Hutter A., Gauckler L., Warnatz J., and Bessler W. J. Electrochem. Soc. 156 (2009) B663
5. Martinez-Amesti A., Larranaga A., Rodriguez-Martinez L.M., No M.L., Pizarro J.L., Laresgoiti A., and Arriortua M.I. J. Electrochem. Soc. 156 (2009) B856
6. Etsell T.H., and Flengas S.N. Chem. Rev. 70 (1970) 339
7. Majumdar D., and Chatterjee D. Thin Solid Films (1991) 349
8. Majumdar D., and Chatterjee D. J. App. Phys. 70 (1991) 988
9. Lahiri J., Mayernick A.D., Morrow S.L., Koel B.E., van Duin A.C.T., Janik M.J., and Batzill M. J. Phys. Chem. C (2009)
10. Herman G.S., Henderson M.A., Starkweather K.A., and McDaniel E.P. J. Vac. Sci. A. 17 (1999) 939
11. Nowotny J. Solid State Ionics 49 (1991) 119
12. Steele B.C.H., and Power J. Sources 49 (1994) 1
13. Steele B.C.H., and Dell R.M. Philos. Trans.: Math., Phys., Eng. Sci. 354 (1996) 1695
14. Catlow C.R.A., Chadwick A.V., Greaves G.N., and Moroney L.M. J. Am. Ceram. Soc. 69 (1986) 272
15. Li P., Chen I.-W., and Penner-Hahn J. J. Am. Ceram. Soc. 77 (1994) 118
16. Tuilier M.H., Dexpert-Ghys J., Dexpert H., and Lagarde P. J. Solid State Chem. 69 (1987) 153
17. Roth W.L., Wong R., Goldman A.I., Canova E., Kao Y.H., and Dunn B. Solid State Ionics 18 (1986) 1115
18. v. Duin A.C.T., Merinov B.V., Jang S.S., and W.A.G. III. J. Phys. Chem. A 112 (2008) 3133
19. Thome T., Van L.P., and Cousty J. J. Euro. Ceram. Soc. 24 (2004) 841
20. Morrow S.L., Luttrell T., Carter A., and Batzill M. Surf. Sci. 603 (2009) L78
21. Ballabio G., Bernasconi M., Pietrucci F., and Serra S. Phys. Rev. B 70 (2004) 075417
22. Wang X.-G. Surf. Sci. Lett. 602 (2008) L5
23. Xia X., Oldman R., and Catlow C.R.A. Chem. Mater. 21 (2009) 3576
24. Kresse G., and Furthmuller J. Comput. Mater. Sci. 6 (1996) 15
25. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
26. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
27. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
28. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
29. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
30. Ruff O., and Ebert F. J. Inorganic and General Chem. 180 (1929) 252
31. Cooper T.G., and Leeuw N.H.d. J. Mater. Chem. 13 (2002) 93
32. Reuter K., and Scheffler M. Phys. Rev. B 65 (2001) 035406
33. Mayernick A.D., and Janik M.J. J. Chem. Phys. 131 (2009)
34. van Duin A.C.T., Dasgupta S., Lorant F., Goddard III W.A., and Phys J. Chem. A 105 (2001) 9396
35. Chenoweth K., van Duin A.C.T., and Goddard III W.A. Angew. Chem. Int. 48 (2009) 7630