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The oxygen positional parameter in pyrochlores and its dependence on disorder.

Minervini, Licia; Grimes, Robin; Tabira, Y.; Withers, Raymond; Sickafus, Kurt

Description

Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A2B2O7 pyrochlore oxides. Cations studied range from Lu3+ to La3+ on the A site and Ti4+ to Pb4+ on the B site. In all cases the model included a specific predicted degree of disorder without which it was not possible to reproduce experimental values accurately. However, the extent of disorder invoked was dependent on the specific A and B cations...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/94681
Source: Philosophical Magazine A
DOI: 10.1080/01418610110066041

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