The oxygen positional parameter in pyrochlores and its dependence on disorder.
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]
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|Source:||Philosophical Magazine A|
|01_Minervini_The_oxygen_positional_2002.pdf||1.23 MB||Adobe PDF||Request a copy|
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