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A theoretical investigation of a-Fe2O3–Cr2O3 solid solutions

Benny, S., Grau-Crespo, R. ORCID: and de Leeuw, N. H. (2008) A theoretical investigation of a-Fe2O3–Cr2O3 solid solutions. Physical Chemistry Chemical Physics, 11 (5). pp. 808-815. ISSN 1463-9076

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To link to this item DOI: 10.1039/b815907f


We have examined the thermodynamic stability of a-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 B400 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.

Item Type:Article
Divisions:No Reading authors. Back catalogue items
Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:34239
Publisher:Royal Society of Chemistry

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