Calculated enthalpies of mixing of MnO/MgO and NiO/MgO

Abstract

Calculations are reported of the enthalpies of mixing of MnO/MgO and NiO/MgO based on temperature-dependent lattice statics and dynamics and ab initio periodic Hartree–Fock methodology with a posteriori corrections for electron correlation derived from density-functional theory. For MnO/MgO both methodologies predict enthalpies of mixing that are close to those reported by Hahn and Muan (J. Phys. Chem. Solids, 1961, 19, 338). For NiO/MgO, on the other hand, classical simulations predict positive deviations from ideality in contrast to Hartree–Fock calculations which predict small negative deviations in agreement with the experimental data of Davies and Navrotsky (J. Solid State Chem., 1981, 38, 264).