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Phys. Rev. B 56, 5822–5834 (1997)

[Issue 10 – 1 September 1997 ]

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Phase diagrams for surface alloys

A. Christensen, A. V. Ruban, P. Stoltze, K. W. Jacobsen, H. L. Skriver, and J. K. Nørskov
Center for Atomic-scale Materials Physics (CAMP), Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
F. Besenbacher
Center for Atomic-scale Materials Physics (CAMP), Institute of Physics and Astronomy, University of Aarhus, DK 8000 Aarhus, Denmark
Received 22 November 1996

We discuss surface alloy phases and their stability based on surface phase diagrams constructed from the surface energy as a function of the surface composition. We show that in the simplest cases of pseudomorphic overlayers there are four generic classes of systems, characterized by the sign of the heat of segregation from the bulk and the sign of the excess interactions between the atoms in the surface (the surface mixing energy). We also consider the more complicated cases with ordered surface phases, nonpseudomorphic overlayers, second layer segregation, and multilayers. The discussion is based on density-functional calculations using the coherent-potential approximation and on effective-medium theory. We give self-consistent density-functional results for the segregation energy and surface mixing energy for all combinations of the transition and noble metals. Finally we discuss in detail the cases Ag/Cu(100), Pt/Cu(111), Ag/Pt(111), Co/Cu(111), Fe/Cu(111), and Pd/Cu(110) in connection with available experimental results.

©1997 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v56/p5822
DOI: 10.1103/PhysRevB.56.5822
PACS: 64.10.+h, 64.75.+g, 68.35.Md, 71.55.Ak

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