Ruban, Andrei1; Abrikosov, I. A.3; Skriver, Hans Lomholt1
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Uppsala University
We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function calculations for the ordered alloys that do not rely on the single-site approximation. We find that the prefactor to a large degree is independent of a lattice constant, concentration, and a long-range-order parameter and may be considered constant for a given alloy system. The calculated heats of formation for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter.
Physical Review B Condensed Matter, 1995, Vol 51, Issue 19, p. 12958-12968