Journal
PHYSICAL REVIEW B
Volume 67, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.67.214302
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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.
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