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.
Bibliographical noteCopyright (2003) American Physical Society
- TOTAL-ENERGY CALCULATIONS
- AUGMENTED-WAVE METHOD
- NI-PT ALLOYS
Ruban, A., Simak, S. I., Shallcross, S., & Skriver, H. L. (2003). Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach. Physical Review B Condensed Matter, 67(21), 214302. https://doi.org/10.1103/PhysRevB.67.214302