Site Preference Model for Hyperfine Impurities in Compounds

A thermodynamic model for site preferences of solute atoms in ordered binary phases is applied in this paper for substitutional and interstitial sites of the Cu₃Au, or L1₂, structure. Site preferences are found to depend on formation energies of combinations of elementary point defects and on energies for transfer of solutes among different sites. The composition dependence in compounds having a wide phase field is examined in detail. A phenomenology of site preference behavior is outlined for regular lattice sites as well as for non-lattice sites such as grain boundaries. This revised version was published online in September 2006 with corrections to the Cover Date.