Phase diagrams for surface alloys

Asbjørn Christensen, Andrei Ruban, Per Stoltze, Karsten Wedel Jacobsen, Hans Lomholt Skriver, Jens Kehlet Nørskov, Flemming Besenbacher

Research output: Contribution to journalJournal articleResearchpeer-review

1388 Downloads (Pure)

Abstract

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 a 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.
Original languageEnglish
JournalPhysical Review B
Volume56
Issue number10
Pages (from-to)5822-5834
ISSN2469-9950
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • METAL-METAL INTERFACES
  • THIN-FILMS
  • CU-NI
  • INITIAL GROWTH
  • IMMISCIBLE METALS
  • AU
  • SEGREGATION
  • CU(100)
  • SCANNING-TUNNELING-MICROSCOPY

Fingerprint

Dive into the research topics of 'Phase diagrams for surface alloys'. Together they form a unique fingerprint.

Cite this