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Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 21Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2003. Vol. 67, no 21
Keyword [en]
total-energy calculations, augmented-wave method, ni-pt alloys, transition-metals, first-principles, phase-diagrams, electron-gas, basis-set, cu-au, approximation
URN: urn:nbn:se:kth:diva-22650ISI: 000184011100029OAI: diva2:341348
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Ruban, Andrei V.
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