Atomic-scale modeling of the dynamics of titanium oxidation

Journal of Physical Chemistry C

Volumn 116, Issue 45, 2012, Pages 24201-24205

  Zhu, Linggang ^a,b   Hu, Qing Miao ^b   Yang, Rui ^b   Ackland, Graeme J ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b INSTITUTE OF METAL RESEARCH   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC-SCALE MODELING; CONTROLLING PROCESS; DENSITY FUNCTIONAL THEORIES (DFT); DIFFUSION MODEL; ENERGY DIFFERENCES; FUNCTIONALS; INTERFACE MIGRATION; LOWER ENERGIES; NONEQUILIBRIUM STATISTICAL MECHANICS; NONEQUILIBRIUM STRUCTURES; OXIDE SCALE; THIN OXIDE LAYERS; TIO; TITANIUM OXIDATIONS; WEIGHTED AVERAGES;

DENSITY FUNCTIONAL THEORY; DIFFUSION BARRIERS; OXIDE MINERALS; SCALE (DEPOSITS); STATISTICAL MECHANICS; TITANIUM; TITANIUM ALLOYS;

TITANIUM DIOXIDE;

EID: 84869392403     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp309305n     Document Type: Article

References (32)

1. Lütjering, G., Williams, J. C., Eds. Titanium, 2 nd ed.; Springer-Verlag GmbH: Berlin, Germany, 2007.
2. Flower, H.; Swann, P. Acta Metall. 1974, 22, 1339-1347
3. Kozlowski, M.; Tyler, P.; Smyrl, W.; Atanasoski, R. Surf. Sci. 1988, 194, 505-530
4. Ting, C.-C.; Chen, S.-Y.; Liu, D.-M. Thin Solid Films 2002, 402, 290-295
5. Kumar, S.; Narayanan, T. S.; Raman, S. G. S.; Seshadri, S. Mater. Charact. 2010, 61, 589-597
6. Massalski, T. B.; Okamoto, H.; Subramanian, P. R.; Kacprzak, L., Eds. Binary Alloy Phase Diagrams, 2 nd ed.; ASM International: Materials Park, OH, 1990; available online at http://www1.asminternational.org/asmenterprise/APD/.
7. Kornilov, I.; Vavilova, V.; Fykin, L.; Ozerov, R.; Solowiev, S.; Smirnov, V. Metall. Mater. Trans. B 1970, 1, 2569-2571
8. Watanabé, D.; Castles, J. R.; Jostsons, A.; Malin, A. S. Acta Crystallogr. 1967, 23, 307-313
9. Rice, C. E.; Robinson, W. R. Acta Crystallogr. B 1977, 33, 1342-1348
10. Wu, C.; Marshall, M. S. J.; Castell, M. R. J. Phys. Chem. C 2011, 115, 8643-8652
11. Barcaro, G.; Cavaliere, E.; Artiglia, L.; Sementa, L.; Gavioli, L.; Granozzi, G.; Fortunelli, A. J. Phys. Chem. C 2012, 116, 13302-13306
12. Ohwada, M.; Kimoto, K.; Suenaga, K.; Sato, Y.; Ebina, Y.; Sasaki, T. J. Phys. Chem. Lett. 2011, 2, 1820-1823
13. Zhu, L.; Hu, Q.-M.; Yang, R.; Ackland, G. J. J. Phys. Chem. C 2012, 116, 4224-4233
14. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
15. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
16. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15-50
17. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 46, 12947-12954
18. Mitev, P. D.; Hermansson, K.; Montanari, B.; Refson, K. Phys. Rev. B 2010, 81, 134303-134314
19. Hu, Z.; Metiu, H. J. Phys. Chem. C 2011, 115, 5841-5845
20. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207-8215
21. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2006, 124, 219906-219907
22. Lu, Y. H.; Xu, B.; Zhang, A. H.; Yang, M.; Feng, Y. P. J. Phys. Chem. C 2011, 115, 18042-18045
23. Grant, F. A. Rev. Mod. Phys. 1959, 31, 646-674
24. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901-9904
25. Sheppard, D.; Terrell, R.; Henkelman, G. J. Chem. Phys. 2008, 128, 134106-134115
26. Zalar, A.; van Lier, J.; Mittemeijer, E.; Kovac, J. Surf. Interface Anal. 2002, 34, 514-518
27. Iddir, H.; Öǧüt, S.; Zapol, P.; Browning, N. D. Phys. Rev. B 2007, 75, 073203-073206
28. Wu, H. H.; Trinkle, D. R. Phys. Rev. Lett. 2011, 107, 045504-045507
29. Sugden, K. E. P.; Evans, M. R. J. Stat. Mech. 2007, 2007, P11013-P11032
30. Deal, B. E.; Grove, A. S. J. Appl. Phys. 1965, 36, 3770-3778
31. Stoneham, A. M.; Gavartin, J. L.; Shluger, A. L. J. Phys.: Condens. Matter 2005, 17, S2027-S2049
32. Kofstad, P.; Hauffe, K.; Kjollesdal, H. Acta Chem. Scand. 1958, 12, 239-266