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

Cite this

Ruban, Andrei ; Simak, S.I. ; Shallcross, S. ; Skriver, Hans Lomholt. / Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach. In: Physical Review B Condensed Matter. 2003 ; Vol. 67, No. 21. pp. 214302.
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Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach. / Ruban, Andrei; Simak, S.I.; Shallcross, S.; Skriver, Hans Lomholt.

In: Physical Review B Condensed Matter, Vol. 67, No. 21, 2003, p. 214302.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

AU - Ruban, Andrei

AU - Simak, S.I.

AU - Shallcross, S.

AU - Skriver, Hans Lomholt

N1 - Copyright (2003) American Physical Society

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

KW - PHASE-DIAGRAMS

KW - TOTAL-ENERGY CALCULATIONS

KW - APPROXIMATION

KW - AUGMENTED-WAVE METHOD

KW - ELECTRON-GAS

KW - TRANSITION-METALS

KW - BASIS-SET

KW - CU-AU

KW - FIRST-PRINCIPLES

KW - NI-PT ALLOYS

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