ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems

Journal of Physical Chemistry A

Volumn 112, Issue 45, 2008, Pages 11414-11422

  Van Duin, Adri C T ^a   Merinov, Boris V ^a   Han, Sang Soo ^a   Dorso, Claudio O ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC STRUCTURES; AVERAGE DISTANCES; BOUNDARY DIFFUSIONS; BOUNDARY RESISTANCES; CERAMIC FUEL CELLS; CHEMICAL PROCESSES; CRITICAL ISSUES; DIFFUSION RATES; FIRST PRINCIPLES; GRAIN BOUNDARY CONDUCTIVITIES; IN SILICO; INTERFACIAL STRUCTURES; MEMBRANE INTERFACES; OXYGEN ATOMS; PROTON CONDUCTORS; PROTON DIFFUSIONS; PROTON HOPPING; QUANTUM MECHANICS; REACTIVE FORCE FIELDS; STRUCTURAL DETAILS; TETRAVALENT IONS; TRIVALENT IONS;

ATOMIC PHYSICS; ATOMS; BIOLOGICAL ORGANS; CELL MEMBRANES; CHEMICAL ENGINEERING; CHEMICAL REACTIONS; DIFFUSION; DIFFUSION BARRIERS; DOORS; DYNAMICS; ELECTRIC BATTERIES; ELECTRIC POWER PLANTS; ELECTROCHEMISTRY; ELECTROLYSIS; FUEL CELLS; GRAIN BOUNDARIES; GRAIN SIZE AND SHAPE; HAFNIUM; IONS; LANTHANUM; LUTETIUM; MOLECULAR DYNAMICS; OXYGEN; PEROVSKITE; PHASE INTERFACES; PROTONS; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; SEMICONDUCTOR DOPING; SOLID OXIDE FUEL CELLS (SOFC); STRUCTURAL OPTIMIZATION; TRANSPORT PROPERTIES;

CRYSTAL GROWTH;

BARIUM; OXYGEN; PROTON; YTTRIUM; ZIRCONIUM;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DIFFUSION; POWER SUPPLY; QUANTUM THEORY; TEMPERATURE;

BARIUM; DIFFUSION; ELECTRIC POWER SUPPLIES; MODELS, CHEMICAL; OXYGEN; PROTONS; QUANTUM THEORY; TEMPERATURE; YTTRIUM; ZIRCONIUM;

EID: 57049154900     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801082q     Document Type: Article

References (47)

1. Iwahara, H.; Uchida, H.; Tanaka, S. Solid State Ionics 1983, 9-10, 1021.
2. Iwahara, H.; Uchida, H.; Ono, K.; Ogaki, K. J. Electrochem. Soc. 1988, 135, 529.
3. Kreuer, K.-D.; Adams, S.; Munch, W.; Fuchs, A.; Klock, A.; Maier, J. Solid State Ionics 2001, 145, 295.
4. Bohn, H. G.; Schober, T. J. Am. Ceram. Soc. 2000, 83, 768.
5. Haile, S. M.; Staneff, G.; Ryu, K. H. J. Mat. Sci. 2001, 36, 1149.
6. Coors, W. G.; Readey, D. W. J. Am. Ceram. Soc. 2002, 85, 2637.
7. Babilo, P.; Haile, S. M. J. Am. Ceram. Soc. 2005, 88, 2362.
8. Iguchi, F.; Sata, N.; Tsurui, T.; Yugami, H. Solid State Ionics 2007, 178, 691.
9. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396.
10. Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett. 2003, 91, 098301.
11. Strachan, A.; Kober, E. M.; van Duin, A. C. T.; Oxgaard, J.; Goddard III, W. A. J. Chem. Phys. 2005, 122, 054502.
12. van Duin, A. C. T.; Zeiri, Y.; Dubnikova, F.; Kosloff, R.; Goddard III, W. A. J. Am. Chem Soc. 2005, 127, 11053.
13. Chenoweth, K.; Cheung, S.; van Duin, A. C. T.; Goddard III, W. A.; Kober, E. M. J. Am. Chem. Soc. 2005, 127, 7192.
14. Goddard, W. A.; van Duin, A. C. T.; Chenoweth, K.; Cheng, M. J.; Pudar, S.; Oxgaard, J.; Merinov, B.; Jang, Y. H.; Persson, P. Top. Catal. 2006, 38, 93.
15. Goddard, W.; Merinov, B.; van Duin, A.; Jacob, T.; Blanco, M.; Molinero, V.; Jang, S. S.; Jang, Y. H. Mol. Simul. 2006, 32, 251.
16. Buehler, M. J.; van Duin, A. C. T.; Goddard, W. A. Phys. Rev. Lett. 2006, 96, 095505.
17. Ludwig, J.; Vlachos, D. G.; van Duin, A. C. T.; Goddard, W. A. J. Phys. Chem. B 2006, 110, 4274.
18. Cheung, S.; Deng, W. Q.; van Duin, A. C. T.; Goddard, W. A. J. Phys. Chem. A 2005, 109, 851.
19. Nielson, K. D.; van Duin, A. C. T.; Oxgaard, J.; Deng, W. Q.; Goddard, W. A. J. Phys. Chem. A 2005, 109, 493.
20. Zhang, Q.; Cagin, T.; van Duin, A. C. T.; Goddard, W. A.; Qi, Y.; Hector, L. G. Phys. Rev. B 2004, 69, 045423.
21. Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Am. Chem. Soc., submitted.
22. Nakano, A.; Kalia, R. K.; Nomura, K.; Sharma, A.; Vashishta, P.; Shimojo, F.; van Duin, A. C. T.; Goddard, W. A.; Biswas, R.; Srivastava, D. Comput. Mater. Sci. 2007, 38, 642.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
24. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
25. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
26. Slater, J. C. Quantum Theory for Molecules and Solids. The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
28. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
29. Lee, A.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
30. Koch W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2001.
31. Mattsson, A. E.; Schultz, P. A.; Desjarlais, M. P.; Mattsson, T. R.; Leung, K. Model. Simul. Mater. Sci. Eng. 2005, 13, R1.
32. Jaguar 5.0, Schrodinger Inc., Portland, OR, 2000.
33. Hay, P. J.; Wadt, W. R. J. Phys. Chem. 1985, 82, 299.
34. Goddard III, W. A. Phys. Rev. 1968, 174, 659.
35. Melius, C. F.; Goddard III, W. A. Phys. Rev. A 1974, 10, 1528.
36. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, D. J. J. Chem. Phys. 1982, 77, 3654.
37. SchultzP. A. Unpublished results (a description of the method is in Feibelman, P. J. Phys. Rev. B 1987, 35, 2626.
38. Schultz, P.A. unpublished; see http://dft.sandia.gov/Quest.
39. Duin, A.C.T.; Merinov, B.V.; Jang, S.S.; Goddard, W.A. J. Phys. Chem., submitted for publication.
40. Kreuer, K.-D. Annu. Rev. Mater. Res. 2003, 33, 333.
41. Munch, W.; Kreuer, K.-D.; Seifert, G.; Maier, J. Solid State Ionics 2000, 136-137, 183.
42. Groβ, B.; Beck, C.; Meyer, F.; Krajewski, T.; Hempelmann, R.; Altgeld, H. Solid State Ionics 2001, 145, 325.
43. Browning, N. D.; Moltaji, H. O.; Buban, J. P. Phys. Rev. B 1998, 58, 8289.
44. Kreuer, K.-D. Solid State Ionics 1999, 125, 285.
45. Nomura, K.; Kageyama, H. Solid State Ionics 2007, 178, 661.
46. Sanz-Navarro, C.; Astrand, P.; Chen, D.; Ronning, M.; van Duin, A. C. T.; Jacob, T.; Goddard, W. A. J. Phys. Chem. A 2008, 112, 1392.
47. Liu, L.-G. J. Appl. Phys. 1971, 42, 3702.