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

Publication: Research - peer-reviewJournal article – Annual report year: 2003

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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 and Materials Physics)
Publication date2003
Volume67
Journal number21
Pages214302
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

Copyright (2003) American Physical Society

CitationsWeb of Science® Times Cited: 58

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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