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A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions

Benny, S; Grau-Crespo, R; de Leeuw, NH; (2009) A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions. PHYS CHEM CHEM PHYS , 11 (5) 808 - 815. 10.1039/b815907f.

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Abstract

We have examined the thermodynamic stability of alpha-Fe2O3-Cr2O3 solid solutions as a function of temperature and composition, using a combination of statistical mechanics with atomistic simulation techniques based on classical interatomic potentials, and the addition of a model magnetic interaction Hamiltonian. Our calculations show that the segregation of the Fe and Cr cations is marginally favourable in energy compared to any other cation distribution, and in fact the energy of any cation configuration of the mixed system is always slightly higher than the combined energies of equivalent amounts of the pure oxides separately. However, the positive enthalpy of mixing is small enough to allow the stabilisation of highly disordered solid solutions at temperatures of similar to 400 K or higher. We have investigated the degree of cation disorder and the effective cell parameters of the mixed oxide as functions of temperature and composition, and we discuss the effect of magnetic interactions and lattice vibrations on the stability of the solid solution.

Type:Article
Title:A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions
DOI:10.1039/b815907f
Keywords:GAS SHIFT REACTION, CR2O3-FE2O3 SYSTEM, POTENTIAL MODELS, FE2O3-CR2O3, CATALYSTS, OXIDE, CRYSTALS, DEHYDROGENATION, DIFFRACTION, DISSOLUTION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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