Transferable potentials for the Ti–O system

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Abstract
Transferable potentials have been derived by computer modelling of the series of higher titanium oxides, from Ti 2 O 3 (with Ti 3+ ions) to TiO 2 (with Ti 4+ ions), and including the lower members of the series of phases, Ti n O 2n-1 , which have mixed oxidation states; some of these are described as crystallographic shear phases. Two potential models have been developed: one comprises coulombic interactions between charge centres, a core–shell model for the oxygen anions, repulsive exponential anion–cation interactions and, in addition, primary antiferromagnetic interactions between Ti 3+ –Ti 3+ ions at short distances (r ij n O 2n-1 . Modelling of the dynamic properties (elastic constant and relative permittivity) is not reliable. The shell model oxide potential has a large (‘hard’) spring constant, and largely mimics the rigid potential, but at the expense of slight instabilities in the modelled structures.

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