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

Andrei Ruban, S.I. Simak, S. Shallcross, Hans Lomholt Skriver

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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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume67
Issue number21
Pages (from-to)214302
ISSN0163-1829
DOIs
Publication statusPublished - 2003

Bibliographical note

Copyright (2003) American Physical Society

Keywords

  • PHASE-DIAGRAMS
  • TOTAL-ENERGY CALCULATIONS
  • APPROXIMATION
  • AUGMENTED-WAVE METHOD
  • ELECTRON-GAS
  • TRANSITION-METALS
  • BASIS-SET
  • CU-AU
  • FIRST-PRINCIPLES
  • NI-PT ALLOYS

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