Abstract
Ab-initio studies of surface segregation in alloys are based on the Ising-type Hamiltonian, whose parameters are the effective cluster interactions (ECI). The ECIs for alloy surfaces can be determined by various methods, e.g., by the Connolly-Williams inversion scheme1–3, or by the generalized perturbation method (GPM)4. The GPM relies on the force theorem5, according to which only the band term is mapped onto the Ising Hamiltonian in the bulk case. The case of macroscopically inhomogeneous systems, like disordered surfaces is more complex.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
J. W. Connolly and A. R. Williams, Phys. Rev. B 27, 5169 (1983).
D. M. Wood and A. Zunger, Phys. Rev. B 40, 4062 (1989); R. Osório, J. E. Bernard, S. Froyen, and A. Zunger, Phys. Rev.B 45, 11173 (1992).
A. V. Ruban, I. A. Abrikosov, D. Ya. Kats, D. Gorelikov, K. W. Jacobsen and H. L. Skriver, Phys. Rev. B 49, 11383 (1994).
F. Ducastelle, Order and Phase Stability (North Holland, Amsterdam, 1991).
A. R. Mackintosh and O. K. Andersen, Chapter 5.3 in Electrons at the Fermi Surface, edited by M. Springford (Cambridge University Press, Cambridge, England, 1980).
B. Legrand, G. Tréglia, and F. Ducastelle, Phys. Rev. B 41, 4422 (1990); G. Tréglia, B. Legrand, and F. Ducastelle, Europhys. Lett. 7, 575 (1988).
V. Drchal, J. Kudrnovský, L. Udvardi, P. Weinberger, and A. Pasturel, Phys. Rev. B 45, 14328 (1992).
A. Pasturel, V. Drchal, J. Kudrnovský, and P. Weinberger, Phys. Rev. B 48, 2704 (1993).
T. Schulthess, R. Monnier and S. Crampin, Phys. Rev. B 50, 18564 (1994).
V. Drchal, J. Kudrnovský, and I. Turek, in Stability of Materials, eds. A. Gonis, P. E. A. Turchi, and J. Kudrnovský, (Plenum, New York, 1996), p. 355.
V. Drchal, J. Kudrnovský, A. Pasturel, I. Turek, and P. Weinberger, Phys. Rev. B (in print).
V. Drchal, J. Kudrnovský, and P. Weinberger, Phys. Rev. B 50, 7903 (1994).
H. L. Skriver and N. M. Rosengaard, Phys. Rev. B 43, 9538 (1991).
J. Kudrnovský, I. Turek, V. Drchal, P. Weinberger, N. E. Christensen, and S. K. Bose, Phys. Rev. B 46, 4222 (1993).
J. Kudrnovský, I. Turek, V. Drchal, P. Weinberger, S. K. Bose, and A. Pasturel, Phys. Rev. B 46, 16525 (1993).
R. Magri, S.-H. Wei, and A. Zunger, Phys. Rev. B 42, 11388 (1990).
D. D. Johnson and F. J. Pinski, Phys. Rev. B 48, 11553 (1993).
P. A. Korzhavyi, A. V. Ruban, S. I. Simak, and Yu. K. Vekilov, Phys. Rev. B 49, 14229 (1994).
J. Kudrnovský and V. Drchal, Phys. Rev. B 41, 7515 (1990).
P. P. Singh, A. Gonis, and P. E. A. Turchi, Phys. Rev. Lett. 71, 1605 (1993).
J. A. Blackman, D. M. Esterling, and N. F. Berk, Phys. Rev. B 4, 2412 (1971); A. Gonis, P. E. A. Turchi, J. Kudrnovský, V. Drchal, and I. Turek, submitted to J. Phys.: Condensed Matter
F.J. Kuijers and V. Ponec, J. Catal. 60, 100 (1979).
S. Ounnasser, J. Eugène, H. Dreyssé, C. Wolverton, and D. de Fontaine, Surf. Sci. 307–309, 826 (1994).
S. Takizawa, K. Terakura and T. Mohri, Phys. Rev. B 39, 5792 (1989).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1997 Springer Science+Business Media New York
About this chapter
Cite this chapter
Drchal, V., Pasturel, A., Kudrnovský, J., Gonis, A., Turchi, P. (1997). Theory of Surface Segregation: Self-Consistent Determination of the Concentration Profile. In: Gonis, A., Meike, A., Turchi, P.E.A. (eds) Properties of Complex Inorganic Solids. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-5943-6_17
Download citation
DOI: https://doi.org/10.1007/978-1-4615-5943-6_17
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4613-7723-8
Online ISBN: 978-1-4615-5943-6
eBook Packages: Springer Book Archive