Abstract
Atomistic simulation calculations based on energy minimization techniques have been used to predict the O positional parameter of a wide range of A2B2O7pyrochlore 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 involved, with Gd2Ti2O7exhibiting the lowest and Gd2Pb2O7the highest degree of disorder.
Original language | English |
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Pages (from-to) | 123-135 |
Number of pages | 13 |
Journal | Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties |
Volume | 82 |
Issue number | 1 |
DOIs | |
Publication status | Published - Jan 2002 |