1. Calculated enthalpies of mixing of MnO/MgO and NiO/MgO
- Author
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Victor R. Saunders, W. C. Mackrodt, Karen D. Heath, Mauro Causà, K. D., Heath, W. C., Mackrodt, V. R., Saunder, and Causa', Mauro
- Subjects
chemistry.chemical_classification ,Electronic correlation ,Chemistry ,Inorganic chemistry ,Non-blocking I/O ,Enthalpy ,Ab initio ,Thermodynamics ,Binary compound ,General Chemistry ,Lattice statics ,Condensed Matter::Materials Science ,chemistry.chemical_compound ,Physics::Atomic and Molecular Clusters ,Materials Chemistry ,Condensed Matter::Strongly Correlated Electrons ,Physics::Chemical Physics ,Inorganic compound ,Mixing (physics) - 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).
- Published
- 1994
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