Surface stoichiometry and the initial oxidation of NiAl(110)

Physical Review Letters

Volumn 85, Issue 3, 2000, Pages 610-613

  Lozovoi, Alexander Y ^a   Alavi, Ali ^a   Finnis, Michael W ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; AMORPHOUS FILMS; CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTAL ORIENTATION; INTERMETALLICS; MOLECULAR DYNAMICS; NICKEL ALLOYS; OXIDATION; STOICHIOMETRY;

SELECTIVE OXIDATION;

METALLIC FILMS;

EID: 0034225448     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.610     Document Type: Article

References (27)

1. H. Brune, J. Wintterlin, R. J. Behm, and G. Ertl, Phys. Rev. Lett. 68, 624 (1992).
2. J. Jacobsen, B. Hammer, K. W. Jacobsen, and J. K. Nørskov, Phys. Rev. B 52, 14 954 (1995).
3. H.-J. Freund, H. Kuhlenbeck, and V. Staemmler, Rep. Prog. Phys. 59, 283 (1996).
4. K. H. Hansen et al., Phys. Rev. Lett. 83, 4120 (1999).
5. J. Libuda et al., Surf. Sci. 318, 61 (1994).
6. R. M. Jaeger et al., Surf. Sci. 259, 235 (1991).
7. J. C. Yang, E. Schumann, H. Müllejans, and M. Rühle, J. Phys. D 29, 1716 (1996).
8. H. Isern and G. R. Castro, Surf. Sci. 211-212, 865 (1989).
9. A. Parthasarathi and H. L. Frazer, Philos. Mag. A 50, 101 (1984).
10. A similar phenomenon is the possible switch of the species type which segregates to the surface in ordered alloys on either side of stoichiometry [A. V. Ruban (private communication)].
11. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).
12. M. H. Lee, Ph.D. thesis, University of Cambridge, 1995.
13. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
14. M. W. Finnis, Phys. Status Solidi (a) 166, 397 (1998).
15. M. Hagen and M. W. Finnis, Philos. Mag. A 77, 447 (1998).
16. J. R. Noonan and H. L. Davis, Science 234, 310 (1986).
17. A. T. Hanbicki et al., Surf. Sci. 331-333, 811 (1995); 365, L639 (1996).
18. A. T. Hanbicki et al., Surf. Sci. 331-333, 811 (1995); 365, L639 (1996).
19. N. I. Medvedeva et al., Phys. Rev. B 54, 13 506 (1996).
20. D. B. Miracle, Acta Metall. Mater. 41, 649 (1993).
21. L. Vitos, A. V. Ruban, H. L. Skriver, and J. Kollár, Surf. Sci. 411, 186 (1998).
22. A. D. Becke, Phys. Rev. A 38, 3098 (1988); J.P. Perdew, Phys. Rev. B 33, 8822 (1986). All the GGA energies reported in the paper have been obtained using the LDA relaxed atomic configuration.
23. A. D. Becke, Phys. Rev. A 38, 3098 (1988); J.P. Perdew, Phys. Rev. B 33, 8822 (1986). All the GGA energies reported in the paper have been obtained using the LDA relaxed atomic configuration.
24. 3, interface, suggested in Refs. [6,7].
25. (i) denotes species X on sublattice Y in layer i, counting from the top layer of the NiAl(110) surface.
26. D. R. Jennison, C. Verdozzi, P. A. Schultz, and M. P. Sears, Phys. Rev. B 59, R15 605 (1999).
27. For a discussion see, e.g., M. W. Finnis, CCP3 Newsletter, January 1999. The paper can be downloaded from http://www.cse.clrc.ac.uk/Activity/CCP3+891.