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Local lattice relax...
Abstract
Ämnesord
Stäng
- 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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