Abstract
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 and 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.
- Received 4 December 2002
DOI:https://doi.org/10.1103/PhysRevB.67.214302
©2003 American Physical Society