Abstract
Atomistic computer simulation methods have been used to calculate iso-and alio-valent segregation energies in the corundum-structured oxides Al2O3 and Cr2O3. The results show that the assumption made in the Langmuir isotherm, i.e. that the heat of segregation is coverage-independent, is not generally valid and that segregation is often both coverage-dependent and highly surface specific. The heats of segregation for Ca at the basal and prism planes of Al2O3 and Y at low index, and Mg and Fe at basal plane of Cr2O3 are given. Comparison with available experimental data is given, showing good agreement for Ca on the prism plane of Al2O3.
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Schedule a callMore From: Journal of the Chemical Society, Faraday Transactions 2
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