Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

A. V. Ruban, S. I. Simak, S. Shallcross, and H. L. Skriver
Phys. Rev. B 67, 214302 – Published 20 June 2003
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Abstract

We present a simple effective tetrahedron model for local lattice relaxation effects in random metallic alloys on simple primitive lattices. A comparison with direct ab initio calculations for supercells representing random Ni0.50Pt0.50 and Cu0.25Au0.75 alloys as well as the dilute limit of Au-rich CuAu alloys shows that the model yields a quantitatively accurate description of the relaxtion energies in these systems. Finally, we discuss the bond length distribution in random alloys.

  • Received 4 December 2002

DOI:https://doi.org/10.1103/PhysRevB.67.214302

©2003 American Physical Society

Authors & Affiliations

A. V. Ruban1, S. I. Simak2, S. Shallcross2, and H. L. Skriver1

  • 1Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark
  • 2Condensed Matter Theory Group, Physics Department, Uppsala University, Box-530, S-75121 Uppsala, Sweden

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Vol. 67, Iss. 21 — 1 June 2003

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