Journal article
Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach
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.
Language: | English |
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Year: | 2003 |
ISSN: | 10953795 , 01631829 , 1550235x and 10980121 |
Types: | Journal article |
DOI: | 10.1103/PhysRevB.67.214302 |