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.

Nyckelord

total-energy calculations

augmented-wave method

ni-pt alloys

transition-metals

first-principles

phase-diagrams

electron-gas

basis-set

cu-au

approximation

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