Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys

I. A. Abrikosov and H. L. Skriver
Phys. Rev. B 47, 16532 – Published 15 June 1993
PDFExport Citation

Abstract

We present an efficient technique for calculating surface properties of random alloys based on the coherent-potential approximation within a tight-binding linear-muffin-tin-orbitals basis. The technique has been applied in the calculation of bulk thermodynamic properties as well as (001) surface energies and work functions for three fcc-based alloys (Cu-Ni, Ag-Pd, and Au-Pt) over the complete concentration range. The calculated mixing enthalpies for the Ag-Pd and Au-Pt systems agree with experimental values, and the calculated concentration dependence of the lattice parameters agrees with experiment for all three systems. We find that the calculated surface energies and work functions in the unsegregated case exhibit a small positive deviation from a linear concentration dependence. Finally, we performed a segregation analysis based on the calculated surface energies by means of a simple thermodynamic model and found in complete agreement with experiment that the noble metals segregate strongly towards the surface of their alloys.

  • Received 5 March 1993

DOI:https://doi.org/10.1103/PhysRevB.47.16532

©1993 American Physical Society

Authors & Affiliations

I. A. Abrikosov

  • Chair for Theoretical Physics, Moscow Institute for Steel and Alloys, Moscow, Russia
  • Laboratory of Applied Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

H. L. Skriver

  • Laboratory of Applied Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

References (Subscription Required)

Click to Expand
Issue

Vol. 47, Iss. 24 — 15 June 1993

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×